Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3328. 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 14-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\endo\E3_endo_IRC2_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.34676 0.12304 0. C -1.43457 -0.10789 0.77248 C -2.37264 0.95893 1.11189 C -2.09949 2.29265 0.58362 C -0.92628 2.46774 -0.26696 C -0.08359 1.44307 -0.53554 H -3.77234 -0.33287 2.10237 H 0.35719 -0.67229 -0.24547 H -1.64764 -1.09983 1.16984 C -3.54069 0.67362 1.77745 C -2.99157 3.31601 0.7558 H -0.75204 3.46595 -0.66961 H 0.79951 1.57322 -1.15726 H -3.74892 3.33616 1.53185 H -4.10719 1.42371 2.31681 H -2.92015 4.24369 0.20101 O -4.6294 2.42647 -0.21793 S -4.92784 1.01465 -0.05804 O -4.67966 -0.08795 -0.92742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346756 0.123043 0.000000 2 6 0 -1.434570 -0.107894 0.772480 3 6 0 -2.372641 0.958927 1.111893 4 6 0 -2.099494 2.292654 0.583619 5 6 0 -0.926277 2.467737 -0.266955 6 6 0 -0.083594 1.443071 -0.535537 7 1 0 -3.772336 -0.332875 2.102366 8 1 0 0.357191 -0.672288 -0.245467 9 1 0 -1.647639 -1.099829 1.169841 10 6 0 -3.540694 0.673621 1.777448 11 6 0 -2.991570 3.316006 0.755803 12 1 0 -0.752041 3.465946 -0.669610 13 1 0 0.799510 1.573217 -1.157257 14 1 0 -3.748916 3.336157 1.531851 15 1 0 -4.107188 1.423711 2.316810 16 1 0 -2.920148 4.243691 0.201010 17 8 0 -4.629396 2.426472 -0.217934 18 16 0 -4.927835 1.014651 -0.058037 19 8 0 -4.679659 -0.087947 -0.927421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457482 1.460576 0.000000 4 C 2.849546 2.498083 1.460312 0.000000 5 C 2.429959 2.823589 2.503937 1.459647 0.000000 6 C 1.448630 2.437526 2.861496 2.457266 1.353585 7 H 4.045047 2.698956 2.146842 3.463869 4.642968 8 H 1.090112 2.136624 3.457639 3.938726 3.392271 9 H 2.134535 1.089600 2.183451 3.472285 3.913089 10 C 3.696444 2.460992 1.374304 2.474581 3.772746 11 C 4.214415 3.761331 2.462863 1.368465 2.455815 12 H 3.433312 3.913795 3.476383 2.182390 1.090372 13 H 2.180865 3.397224 3.948283 3.457233 2.138023 14 H 4.923958 4.218332 2.778798 2.169939 3.457911 15 H 4.604367 3.445817 2.162522 2.791030 4.228951 16 H 4.862355 4.633552 3.452412 2.150909 2.710816 17 O 4.867678 4.196527 3.002511 2.657216 3.703673 18 S 4.667399 3.762016 2.810846 3.169310 4.262343 19 O 4.436065 3.663422 3.252242 3.822009 4.588639 6 7 8 9 10 6 C 0.000000 7 H 4.870250 0.000000 8 H 2.180177 4.762406 0.000000 9 H 3.438152 2.443800 2.491030 0.000000 10 C 4.230070 1.082710 4.593165 2.664201 0.000000 11 C 3.692123 3.967008 5.303133 4.634347 2.885740 12 H 2.134671 5.589013 4.305260 5.003196 4.643464 13 H 1.087817 5.929595 2.463594 4.306866 5.315932 14 H 4.614375 3.713196 6.007212 4.921827 2.681934 15 H 4.932096 1.801028 5.557801 3.705829 1.083726 16 H 4.053642 5.028551 5.925127 5.577733 3.951662 17 O 4.661788 3.705716 5.871040 4.821990 2.870419 18 S 4.886535 2.796130 5.550891 4.091258 2.325826 19 O 4.860185 3.172197 5.116285 3.823030 3.032085 11 12 13 14 15 11 C 0.000000 12 H 2.658905 0.000000 13 H 4.590142 2.495503 0.000000 14 H 1.084541 3.720825 5.570228 0.000000 15 H 2.694833 4.934211 6.013915 2.098087 0.000000 16 H 1.083280 2.462429 4.776209 1.811522 3.719941 17 O 2.102833 4.039604 5.575248 2.159750 2.775456 18 S 3.115717 4.880586 5.858563 3.050735 2.545720 19 O 4.155692 5.303093 5.730059 4.317266 3.624619 16 17 18 19 16 H 0.000000 17 O 2.529689 0.000000 18 S 3.811117 1.451851 0.000000 19 O 4.809606 2.613082 1.425882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575788 0.8107483 0.6888521 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.655274120599 0.232516627706 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.710944664118 -0.203889166518 1.459775643132 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 -4.483641947320 1.812108466567 2.101173259073 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 -3.967468923301 4.332487232602 1.102880075949 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 -1.750410098855 4.663346153126 -0.504471839804 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 -0.157970012017 2.727008035446 -1.012018264027 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -7.128682166890 -0.629041641621 3.972895971090 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 0.674992921467 -1.270439257562 -0.463865404661 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.113586721526 -2.078374658142 2.210679109021 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 -6.690942226016 1.272958262497 3.358889935445 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 -5.653248253021 6.266342250143 1.428260680413 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 -1.421151776366 6.549687786507 -1.265379515842 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 1.510854694839 2.972948332737 -2.186898795365 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 -7.084424780858 6.304422121446 2.894778866387 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 H15 Shell 15 S 6 bf 39 - 39 -7.761460741939 2.690422937514 4.378136401931 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.518280233158 8.019412837729 0.379853849971 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 O17 Shell 17 SP 6 bf 41 - 44 -8.748290846341 4.585366604252 -0.411835575044 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 S18 Shell 18 SPD 6 bf 45 - 53 -9.312258823713 1.917411565595 -0.109674035574 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 O19 Shell 19 SP 6 bf 54 - 57 -8.843274150958 -0.166194799346 -1.752571699887 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0625816221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825166644E-02 A.U. after 23 cycles NFock= 22 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=8.12D-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=9.09D-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=2.52D-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 -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74640 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 1 1 C 1S 0.01745 0.28023 -0.16929 0.37492 -0.15797 2 1PX -0.00948 -0.07615 0.03870 -0.01535 0.08771 3 1PY 0.00541 0.07249 -0.03899 0.06649 0.07889 4 1PZ 0.00376 0.03009 -0.01485 -0.00703 -0.07868 5 2 C 1S 0.03680 0.30303 -0.16223 0.15001 -0.36708 6 1PX -0.01454 0.00726 -0.01905 0.15422 0.04002 7 1PY 0.01571 0.10461 -0.04553 -0.00652 -0.01963 8 1PZ 0.00064 -0.03299 0.02462 -0.09603 -0.01962 9 3 C 1S 0.09726 0.38050 -0.12665 -0.27198 -0.30997 10 1PX -0.03425 0.03687 -0.04714 0.15041 0.04024 11 1PY 0.00677 0.03571 0.01153 -0.08263 0.18563 12 1PZ -0.00917 -0.04393 0.02568 -0.06012 -0.06057 13 4 C 1S 0.06818 0.38386 -0.10956 -0.27891 0.29206 14 1PX -0.02353 0.01063 -0.04872 0.16612 0.03752 15 1PY -0.01771 -0.05941 0.03622 -0.04587 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08307 -0.08855 17 5 C 1S 0.02354 0.30729 -0.15138 0.14486 0.38241 18 1PX -0.01037 -0.03230 -0.00480 0.13181 -0.03105 19 1PY -0.00767 -0.09035 0.05327 -0.10975 0.01348 20 1PZ 0.00674 0.04646 -0.01382 -0.05438 0.01745 21 6 C 1S 0.01505 0.27698 -0.16396 0.36624 0.17675 22 1PX -0.00851 -0.09262 0.04627 -0.03902 -0.04928 23 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13499 24 1PZ 0.00494 0.06168 -0.03268 0.03946 -0.00470 25 7 H 1S 0.03502 0.05693 -0.01689 -0.10552 -0.14018 26 8 H 1S 0.00366 0.08045 -0.05198 0.14333 -0.06411 27 9 H 1S 0.01327 0.09190 -0.05030 0.03754 -0.16769 28 10 C 1S 0.09887 0.18262 -0.02659 -0.30867 -0.30687 29 1PX -0.00115 0.08345 -0.03495 -0.07196 -0.09603 30 1PY 0.01571 0.03644 0.01518 -0.05434 0.02753 31 1PZ -0.04586 -0.04854 0.01269 0.04140 0.04128 32 11 C 1S 0.04407 0.20569 -0.00352 -0.33847 0.31397 33 1PX -0.00053 0.05323 -0.03962 -0.04411 0.08910 34 1PY -0.02948 -0.08543 0.00441 0.08566 -0.03168 35 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04006 36 12 H 1S 0.00664 0.09598 -0.04537 0.03481 0.17745 37 13 H 1S 0.00299 0.07874 -0.04973 0.13846 0.07087 38 14 H 1S 0.02621 0.08192 0.01769 -0.15045 0.09582 39 15 H 1S 0.04546 0.07304 0.00805 -0.13945 -0.09544 40 16 H 1S 0.01078 0.06885 -0.00171 -0.11760 0.14625 41 17 O 1S 0.39509 0.16901 0.59373 0.15453 0.03066 42 1PX -0.02489 0.01493 -0.04290 -0.05876 0.02199 43 1PY -0.23575 -0.03166 -0.17857 -0.06511 0.01467 44 1PZ 0.00750 0.03343 0.04033 -0.03085 0.00264 45 18 S 1S 0.62511 -0.05903 0.05843 0.03923 -0.00586 46 1PX 0.12196 0.02342 0.01408 -0.03444 -0.01739 47 1PY 0.01073 0.16712 0.42125 0.08145 -0.00054 48 1PZ -0.18348 0.09975 0.09832 -0.05424 -0.04741 49 1D 0 -0.02558 -0.00851 -0.03371 -0.01125 -0.00119 50 1D+1 -0.01120 0.00765 0.00700 -0.00485 -0.00459 51 1D-1 0.04960 -0.02975 -0.05372 -0.00611 0.00755 52 1D+2 -0.08189 0.00797 -0.02460 -0.01971 -0.00526 53 1D-2 0.00391 0.01388 0.03386 0.00482 0.00161 54 19 O 1S 0.47509 -0.28177 -0.47898 -0.02380 0.05899 55 1PX -0.02951 0.02662 0.03266 -0.00838 -0.00905 56 1PY 0.22483 -0.07527 -0.09057 0.00981 0.01409 57 1PZ 0.14906 -0.05979 -0.10117 -0.01355 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74640 -0.71336 1 1 C 1S 0.30190 0.27568 0.10344 -0.14675 0.19183 2 1PX -0.08465 0.16803 0.14118 -0.00148 0.04885 3 1PY -0.14293 0.05062 0.14543 0.10892 -0.12684 4 1PZ 0.09578 -0.12548 -0.13061 -0.02700 0.00517 5 2 C 1S 0.28024 -0.19861 -0.29885 0.04899 -0.12705 6 1PX 0.16265 0.12118 0.01991 -0.15538 0.18487 7 1PY -0.05312 -0.07510 0.18803 0.06585 -0.06202 8 1PZ -0.08803 -0.06444 -0.06072 0.09165 -0.09872 9 3 C 1S -0.13618 -0.18339 0.20360 0.16176 -0.13087 10 1PX 0.14825 -0.22227 0.01404 0.04673 -0.09430 11 1PY 0.01977 -0.00031 0.30597 -0.10001 0.13131 12 1PZ -0.08519 0.12752 -0.08084 0.02866 0.05406 13 4 C 1S 0.10886 -0.19992 0.21730 -0.14606 0.16045 14 1PX -0.13706 -0.17437 -0.10166 -0.08222 0.11981 15 1PY 0.14117 0.14448 -0.25720 -0.06329 0.03447 16 1PZ 0.04168 0.06550 0.14590 0.06732 -0.08914 17 5 C 1S -0.30083 -0.17140 -0.28634 -0.07348 0.10648 18 1PX -0.13935 0.14441 -0.05284 0.15107 -0.18572 19 1PY 0.06896 -0.04313 -0.17302 -0.07633 0.08889 20 1PZ 0.07015 -0.08815 0.08587 -0.08114 0.10133 21 6 C 1S -0.26363 0.30222 0.10913 0.16771 -0.18833 22 1PX 0.03376 0.11954 0.06542 0.05364 -0.07110 23 1PY -0.20569 -0.15399 -0.22697 0.06319 -0.09170 24 1PZ 0.03403 -0.03768 0.02124 -0.05286 0.07412 25 7 H 1S -0.14841 0.15593 -0.17931 -0.06040 0.15028 26 8 H 1S 0.15053 0.18169 0.05572 -0.11080 0.16354 27 9 H 1S 0.11608 -0.07446 -0.25268 0.02459 -0.06668 28 10 C 1S -0.33199 0.31792 -0.16510 -0.09024 0.23978 29 1PX -0.02961 -0.09548 0.07813 0.16668 -0.10614 30 1PY 0.00327 0.02338 0.14301 -0.01677 0.00501 31 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13814 32 11 C 1S 0.36731 0.27445 -0.15000 0.12077 -0.20911 33 1PX 0.01726 -0.09133 0.02568 -0.14436 0.10422 34 1PY -0.00271 0.05761 -0.17512 0.07431 -0.11821 35 1PZ -0.00293 0.05001 0.04925 0.02344 -0.07159 36 12 H 1S -0.12568 -0.06555 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12725 0.19353 0.05821 0.12450 -0.15392 38 14 H 1S 0.15465 0.19283 -0.06937 0.12475 -0.16429 39 15 H 1S -0.13516 0.20958 -0.07439 -0.10493 0.18003 40 16 H 1S 0.16778 0.13580 -0.17390 0.08563 -0.13451 41 17 O 1S 0.05732 -0.05198 -0.03153 0.41803 0.29726 42 1PX 0.03523 0.04910 -0.00431 0.07439 0.01835 43 1PY 0.03717 0.03397 -0.03245 0.25307 0.15717 44 1PZ 0.00897 0.05785 -0.01114 -0.02189 -0.04160 45 18 S 1S -0.04024 0.03298 -0.00695 -0.41635 -0.31013 46 1PX -0.01674 0.03054 0.00519 0.01562 0.02091 47 1PY 0.00274 -0.03434 0.01493 -0.00278 -0.00062 48 1PZ -0.05380 0.07899 -0.02598 -0.08777 -0.00341 49 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 50 1D+1 -0.00519 0.00551 -0.00104 -0.00488 0.00107 51 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 52 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 53 1D-2 0.00227 -0.00062 0.00224 0.00006 -0.00124 54 19 O 1S 0.06571 -0.01846 -0.00128 0.40032 0.31364 55 1PX -0.00669 0.00849 0.00029 0.03157 0.03580 56 1PY 0.00565 -0.00715 0.00759 -0.14192 -0.15213 57 1PZ -0.01140 0.02218 -0.01048 -0.13648 -0.11187 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03726 -0.02564 0.18477 -0.01426 -0.02109 2 1PX 0.25914 -0.12194 0.10276 -0.04040 0.13824 3 1PY -0.22780 -0.24829 -0.12714 0.01215 -0.11632 4 1PZ -0.11135 0.14840 -0.04244 -0.07615 -0.02686 5 2 C 1S 0.00621 0.07845 -0.18115 0.00655 -0.00802 6 1PX -0.11180 0.19913 0.05142 -0.07876 -0.04880 7 1PY -0.22487 -0.20049 0.18751 -0.05285 -0.05404 8 1PZ 0.12765 -0.07267 -0.10215 -0.08097 0.08925 9 3 C 1S 0.10236 -0.02697 0.20189 -0.05862 0.02355 10 1PX -0.15141 -0.08168 -0.16003 -0.10877 0.12609 11 1PY -0.05269 0.27299 -0.03029 -0.07566 0.08707 12 1PZ 0.09878 -0.01191 0.05995 -0.20844 -0.02676 13 4 C 1S 0.09190 -0.02706 -0.21227 0.01081 0.06879 14 1PX -0.11646 -0.17191 0.10948 -0.11267 0.09378 15 1PY 0.15452 -0.16600 -0.14002 -0.01969 -0.13600 16 1PZ 0.02314 0.17009 -0.05923 -0.21461 0.02855 17 5 C 1S 0.00556 0.08366 0.17286 -0.01082 0.01848 18 1PX -0.00719 0.23846 0.00780 -0.08594 -0.04002 19 1PY 0.27423 0.02785 0.20121 -0.05547 0.01578 20 1PZ -0.07675 -0.16291 -0.07571 -0.05898 0.05474 21 6 C 1S 0.03859 -0.03063 -0.19099 0.01698 -0.01867 22 1PX 0.30362 -0.01602 -0.14046 -0.04017 0.10136 23 1PY -0.00763 0.30612 -0.03167 -0.03909 0.03065 24 1PZ -0.20124 -0.07344 0.09185 -0.05557 -0.04726 25 7 H 1S -0.07796 -0.21222 -0.17337 0.02489 0.06888 26 8 H 1S 0.25526 0.03184 0.21007 -0.02023 0.12018 27 9 H 1S 0.17606 0.10697 -0.24343 0.02847 0.06251 28 10 C 1S -0.06816 -0.05980 -0.02747 -0.04062 -0.01658 29 1PX 0.25316 -0.06633 0.26016 -0.09832 -0.07592 30 1PY -0.02641 0.32441 0.11953 -0.11920 -0.06324 31 1PZ -0.14572 -0.02013 -0.21399 -0.22738 0.09513 32 11 C 1S -0.06474 -0.05332 0.01707 -0.04891 -0.03256 33 1PX 0.22169 -0.17266 -0.20516 -0.07228 -0.13493 34 1PY -0.15026 -0.20804 0.29069 -0.13081 -0.00035 35 1PZ -0.09523 0.21579 -0.00984 -0.19775 0.06728 36 12 H 1S 0.18349 0.11602 0.24062 -0.03694 -0.00011 37 13 H 1S 0.25329 0.02632 -0.21267 0.00531 0.07167 38 14 H 1S -0.19353 0.16452 0.10399 -0.08800 0.09189 39 15 H 1S -0.18853 0.14150 -0.11889 -0.11854 0.02535 40 16 H 1S -0.07235 -0.22060 0.18060 -0.03613 -0.04287 41 17 O 1S -0.01548 -0.02772 0.00328 0.09500 0.27024 42 1PX -0.02267 0.07670 0.04001 0.45800 -0.05675 43 1PY -0.06266 -0.00536 0.04541 0.12525 0.48176 44 1PZ -0.09597 0.13693 0.01596 0.15933 -0.00982 45 18 S 1S -0.03073 -0.00735 0.01927 0.00649 0.07337 46 1PX 0.00191 0.06358 0.04068 0.39715 -0.22158 47 1PY 0.03499 0.00452 -0.02760 -0.18228 -0.30990 48 1PZ -0.08731 0.08971 -0.00889 0.21495 -0.00499 49 1D 0 -0.00267 -0.00281 0.00171 -0.01161 0.01555 50 1D+1 -0.00337 0.00290 -0.00068 -0.01493 0.01177 51 1D-1 -0.01246 0.01548 0.00857 0.01637 0.06067 52 1D+2 -0.00075 0.00395 0.00908 0.03259 -0.01040 53 1D-2 0.00188 0.00698 -0.00374 0.00075 -0.02734 54 19 O 1S -0.00680 0.05620 -0.05057 -0.08534 -0.25811 55 1PX 0.00315 0.04402 0.01648 0.29467 -0.30335 56 1PY 0.02290 -0.05167 0.05080 -0.00584 0.20716 57 1PZ -0.04023 0.00126 0.03779 0.26845 0.35888 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03193 0.05400 -0.04946 0.00714 2 1PX 0.17872 -0.23990 -0.09798 -0.12998 0.09953 3 1PY -0.04144 0.11256 0.13243 0.02553 0.33996 4 1PZ -0.10196 0.12754 0.00212 0.02959 -0.01307 5 2 C 1S 0.02376 0.05968 -0.02717 0.05495 0.06997 6 1PX -0.18488 0.11687 0.03912 0.06125 -0.08358 7 1PY 0.06886 0.40584 0.02048 -0.12804 -0.03331 8 1PZ 0.10009 -0.17734 -0.07187 -0.05225 0.21982 9 3 C 1S 0.03928 0.04621 -0.03068 0.01777 -0.04984 10 1PX 0.21365 0.15738 -0.19029 -0.15525 0.01933 11 1PY -0.03506 -0.03197 -0.13923 0.07403 -0.14789 12 1PZ -0.14806 -0.08093 0.08456 0.01858 0.20630 13 4 C 1S 0.02348 -0.04403 -0.02537 -0.01001 -0.05466 14 1PX 0.17796 -0.17297 -0.15874 0.01762 0.13883 15 1PY -0.12357 0.06541 0.24165 -0.02051 0.22695 16 1PZ -0.05117 0.06956 0.03761 -0.13013 0.01356 17 5 C 1S 0.01948 -0.06579 0.01684 -0.06877 0.04243 18 1PX -0.14710 0.06092 0.08303 -0.07920 -0.08201 19 1PY 0.17226 0.40630 -0.01140 -0.10181 0.18465 20 1PZ 0.06746 -0.17323 -0.05847 0.00135 0.14734 21 6 C 1S -0.03619 -0.03057 0.01377 0.05907 0.02613 22 1PX 0.20459 0.23921 -0.18039 0.03963 0.03044 23 1PY -0.11156 -0.06667 -0.04200 0.00139 -0.28764 24 1PZ -0.09226 -0.14954 0.11780 -0.08935 0.20252 25 7 H 1S 0.00475 0.02794 0.00599 -0.28424 -0.27244 26 8 H 1S 0.11428 -0.17796 -0.09173 -0.11136 -0.13537 27 9 H 1S 0.02143 -0.29556 -0.05242 0.08173 0.12644 28 10 C 1S -0.06368 0.02049 -0.01739 0.02972 -0.02586 29 1PX -0.20499 -0.13071 0.18676 0.00449 0.06036 30 1PY 0.00252 0.02106 -0.13456 0.43037 0.38988 31 1PZ 0.02513 0.09366 -0.20405 -0.08195 0.05954 32 11 C 1S -0.02746 -0.02140 0.01517 -0.03230 -0.04342 33 1PX -0.13827 0.10999 0.10601 0.15908 -0.01859 34 1PY 0.10656 -0.08604 -0.26438 0.25758 -0.12934 35 1PZ 0.09390 -0.08806 0.07924 -0.37958 0.16329 36 12 H 1S 0.09211 0.29314 0.02070 -0.10800 0.09911 37 13 H 1S 0.13020 0.17885 -0.15486 0.09501 -0.07936 38 14 H 1S 0.12424 -0.11245 -0.01198 -0.27504 0.09298 39 15 H 1S 0.07335 0.09714 -0.20752 0.17883 0.18925 40 16 H 1S 0.01224 -0.01757 -0.18798 0.29796 -0.17252 41 17 O 1S -0.08598 0.05090 0.05633 0.05410 0.03582 42 1PX -0.12496 0.02939 -0.23417 -0.11564 0.12705 43 1PY -0.12771 0.06861 0.09122 0.10291 0.05871 44 1PZ 0.40025 -0.05088 0.28488 0.05780 0.02346 45 18 S 1S 0.07589 -0.00169 0.08336 0.05288 -0.02533 46 1PX -0.04404 -0.00836 -0.24944 -0.12828 0.11598 47 1PY 0.07946 -0.05549 -0.06335 -0.05515 -0.05342 48 1PZ 0.34091 -0.00652 0.24274 0.13876 -0.02364 49 1D 0 -0.04885 0.00613 -0.04650 -0.01245 0.00823 50 1D+1 0.01743 -0.00050 0.03382 0.02083 -0.01473 51 1D-1 0.01008 0.00270 0.02944 0.00886 0.02581 52 1D+2 -0.04061 0.00252 -0.05451 -0.01557 0.00855 53 1D-2 0.00600 -0.00169 -0.00102 -0.00289 -0.00701 54 19 O 1S 0.20933 -0.04081 0.06793 0.02779 -0.06069 55 1PX 0.03621 -0.02992 -0.24973 -0.14122 0.10621 56 1PY -0.37227 0.03598 -0.27022 -0.14070 0.12737 57 1PZ 0.02246 0.05639 0.17378 0.10497 0.08064 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 1 1 C 1S -0.00164 0.03048 0.00689 0.01486 0.00818 2 1PX 0.11068 0.28668 -0.07794 0.02818 0.05027 3 1PY -0.03924 -0.07556 -0.01353 0.31420 0.07621 4 1PZ 0.32505 -0.08941 -0.24445 -0.01780 0.02512 5 2 C 1S -0.02772 0.00490 0.00712 -0.01802 -0.00693 6 1PX 0.25217 -0.22490 -0.18171 0.06692 0.02082 7 1PY 0.08993 0.15411 -0.06970 -0.30206 -0.05373 8 1PZ 0.17332 0.21055 -0.14181 0.10408 0.06670 9 3 C 1S 0.02282 0.05794 0.00766 0.00237 0.01046 10 1PX 0.08799 0.26407 0.00371 -0.03807 0.01318 11 1PY 0.08962 -0.09200 0.01530 0.34542 0.09009 12 1PZ 0.21232 -0.04256 -0.10918 -0.05562 -0.02375 13 4 C 1S 0.02280 -0.06337 -0.00112 0.01128 0.01115 14 1PX 0.14895 -0.27706 -0.01793 -0.11991 -0.10693 15 1PY 0.06818 0.04915 0.01508 -0.28993 -0.06175 16 1PZ 0.27284 0.08630 0.15367 0.15393 0.04620 17 5 C 1S -0.03335 -0.00307 -0.00503 -0.01065 -0.01873 18 1PX 0.22438 0.26402 0.03543 0.10749 0.08860 19 1PY -0.01661 -0.07996 0.01525 0.25273 0.05085 20 1PZ 0.25883 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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 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848867 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826677 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852584 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645456 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808456 19 O 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621912 Mulliken charges: 1 1 C -0.058287 2 C -0.243028 3 C 0.191574 4 C -0.141948 5 C -0.079265 6 C -0.209066 7 H 0.173595 8 H 0.142547 9 H 0.161787 10 C -0.529648 11 C -0.101428 12 H 0.143515 13 H 0.153604 14 H 0.151133 15 H 0.173323 16 H 0.147416 17 O -0.645456 18 S 1.191544 19 O -0.621912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084260 2 C -0.081240 3 C 0.191574 4 C -0.141948 5 C 0.064250 6 C -0.055462 10 C -0.182730 11 C 0.197120 17 O -0.645456 18 S 1.191544 19 O -0.621912 APT charges: 1 1 C -0.058287 2 C -0.243028 3 C 0.191574 4 C -0.141948 5 C -0.079265 6 C -0.209066 7 H 0.173595 8 H 0.142547 9 H 0.161787 10 C -0.529648 11 C -0.101428 12 H 0.143515 13 H 0.153604 14 H 0.151133 15 H 0.173323 16 H 0.147416 17 O -0.645456 18 S 1.191544 19 O -0.621912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084260 2 C -0.081240 3 C 0.191574 4 C -0.141948 5 C 0.064250 6 C -0.055462 10 C -0.182730 11 C 0.197120 17 O -0.645456 18 S 1.191544 19 O -0.621912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4341 Y= 1.3982 Z= 2.4962 Tot= 2.8938 N-N= 3.410625816221D+02 E-N=-6.107053811880D+02 KE=-3.438848952771D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166862 -0.910242 2 O -1.097433 -1.073385 3 O -1.081528 -0.901418 4 O -1.015897 -1.014801 5 O -0.989764 -1.004417 6 O -0.902933 -0.910536 7 O -0.846327 -0.860953 8 O -0.773035 -0.778209 9 O -0.746398 -0.663246 10 O -0.713355 -0.678524 11 O -0.633005 -0.623532 12 O -0.610606 -0.581179 13 O -0.591269 -0.608799 14 O -0.564097 -0.457046 15 O -0.542230 -0.411879 16 O -0.534579 -0.438535 17 O -0.527145 -0.524050 18 O -0.517153 -0.439458 19 O -0.510291 -0.510831 20 O -0.496223 -0.483938 21 O -0.478661 -0.444140 22 O -0.454125 -0.442670 23 O -0.439605 -0.332765 24 O -0.433490 -0.429661 25 O -0.424426 -0.287662 26 O -0.399859 -0.381521 27 O -0.378270 -0.372093 28 O -0.341875 -0.293130 29 O -0.310614 -0.335627 30 V -0.035471 -0.293172 31 V -0.008137 -0.172483 32 V 0.022671 -0.138783 33 V 0.031835 -0.272287 34 V 0.045126 -0.197290 35 V 0.093210 -0.224246 36 V 0.104187 -0.046706 37 V 0.140925 -0.216697 38 V 0.143111 -0.210918 39 V 0.158662 -0.229718 40 V 0.169284 -0.198195 41 V 0.181683 -0.213882 42 V 0.187306 -0.207650 43 V 0.193701 -0.211948 44 V 0.206811 -0.223419 45 V 0.208164 -0.236797 46 V 0.212824 -0.253360 47 V 0.214346 -0.248321 48 V 0.214701 -0.242244 49 V 0.223192 -0.221076 50 V 0.224976 -0.220833 51 V 0.226758 -0.233534 52 V 0.233129 -0.242234 53 V 0.284558 -0.064577 54 V 0.293997 -0.120916 55 V 0.300038 -0.096027 56 V 0.305187 -0.103163 57 V 0.335966 -0.038826 Total kinetic energy from orbitals=-3.438848952771D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.490 -5.263 124.275 -19.019 1.580 50.909 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000970 -0.000000320 -0.000000541 2 6 0.000001120 -0.000000567 -0.000000126 3 6 -0.000006740 -0.000001565 0.000001326 4 6 0.000001530 0.000002979 0.000000988 5 6 -0.000000345 0.000000042 -0.000000823 6 6 0.000000763 0.000000474 0.000000976 7 1 -0.000001287 0.000002520 -0.000002313 8 1 0.000000396 -0.000000076 0.000000344 9 1 0.000000395 0.000000071 0.000000712 10 6 -0.000000977 0.000001802 -0.000007208 11 6 -0.000007991 -0.000006299 -0.000004109 12 1 -0.000000688 -0.000000404 -0.000001167 13 1 -0.000000076 0.000000055 -0.000000261 14 1 0.000002221 0.000001179 0.000001653 15 1 -0.000000682 -0.000001566 -0.000002191 16 1 0.000000017 -0.000000766 -0.000000923 17 8 0.000006743 0.000003675 0.000007554 18 16 0.000005204 -0.000002730 0.000003071 19 8 0.000001368 0.000001496 0.000003038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007991 RMS 0.000002815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 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 2.556586 -1.163058 -0.211560 2 6 0 1.469936 -1.393767 0.560318 3 6 0 0.531271 -0.326078 0.903953 4 6 0 0.806031 1.011771 0.374695 5 6 0 1.980240 1.183187 -0.478984 6 6 0 2.820446 0.158425 -0.747879 7 1 0 -0.860398 -1.616514 1.904127 8 1 0 3.260806 -1.957765 -0.458041 9 1 0 1.256170 -2.385680 0.957576 10 6 0 -0.625335 -0.610811 1.579945 11 6 0 -0.070808 2.040088 0.556234 12 1 0 2.154439 2.181315 -0.882024 13 1 0 3.703250 0.286468 -1.370586 14 1 0 -0.847662 2.051224 1.312908 15 1 0 -1.204999 0.141076 2.102512 16 1 0 0.006895 2.972489 0.010787 17 8 0 -1.741430 1.136470 -0.436913 18 16 0 -2.028638 -0.270894 -0.276139 19 8 0 -1.777663 -1.375404 -1.139661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352713 0.000000 3 C 2.459025 1.462578 0.000000 4 C 2.852722 2.502367 1.464735 0.000000 5 C 2.430752 2.825111 2.507969 1.461821 0.000000 6 C 1.450371 2.438146 2.864195 2.458910 1.352179 7 H 4.044445 2.699240 2.145301 3.467568 4.646157 8 H 1.090063 2.135969 3.459450 3.941766 3.392030 9 H 2.133721 1.089679 2.184104 3.476355 3.914689 10 C 3.693114 2.458214 1.369589 2.476733 3.774472 11 C 4.213413 3.763678 2.466202 1.363539 2.452092 12 H 3.434541 3.915368 3.480145 2.182975 1.090433 13 H 2.181583 3.396951 3.950974 3.459184 2.137247 14 H 4.923872 4.219670 2.778537 2.166889 3.458525 15 H 4.604912 3.448098 2.160881 2.790645 4.230350 16 H 4.863446 4.637528 3.457349 2.148362 2.708425 17 O 4.879709 4.208259 3.016976 2.676530 3.722201 18 S 4.671660 3.768358 2.819362 3.178705 4.269263 19 O 4.437587 3.665673 3.257088 3.829797 4.593987 6 7 8 9 10 6 C 0.000000 7 H 4.871566 0.000000 8 H 2.180868 4.762417 0.000000 9 H 3.439186 2.442834 2.491114 0.000000 10 C 4.228935 1.082491 4.590181 2.660369 0.000000 11 C 3.687914 3.976306 5.302003 4.637819 2.895298 12 H 2.133927 5.592439 4.305321 5.004843 4.645901 13 H 1.087890 5.930597 2.462738 4.306845 5.314828 14 H 4.613518 3.715105 6.007309 4.923259 2.684617 15 H 4.932467 1.802007 5.559225 3.708467 1.083707 16 H 4.050999 5.039433 5.925803 5.582747 3.962576 17 O 4.675894 3.719625 5.881931 4.830709 2.892469 18 S 4.890856 2.815855 5.554894 4.096869 2.351564 19 O 4.862995 3.188127 5.117609 3.824030 3.051019 11 12 13 14 15 11 C 0.000000 12 H 2.653347 0.000000 13 H 4.585993 2.495587 0.000000 14 H 1.084519 3.721190 5.570127 0.000000 15 H 2.698816 4.935164 6.014521 2.097577 0.000000 16 H 1.083015 2.456626 4.773462 1.809563 3.723023 17 O 2.143325 4.058031 5.589168 2.167365 2.779792 18 S 3.141112 4.886569 5.861997 3.051559 2.550702 19 O 4.177917 5.308299 5.731976 4.315295 3.624823 16 17 18 19 16 H 0.000000 17 O 2.574498 0.000000 18 S 3.839955 1.445341 0.000000 19 O 4.838631 2.608578 1.424289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487977 0.8073668 0.6867312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6968820413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 5.487508 -2.428275 -0.399385 Rot= 1.000000 -0.000026 -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) = -0.553466003282E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-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=3.77D-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=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-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=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048085 -0.000015055 -0.000111014 2 6 -0.000059994 -0.000032956 0.000014236 3 6 0.000343966 0.000117791 0.000083449 4 6 0.000463400 -0.000005851 0.000172577 5 6 0.000115457 0.000090562 0.000045313 6 6 0.000066804 -0.000144436 -0.000078413 7 1 0.000087955 0.000014851 0.000133260 8 1 -0.000004150 -0.000005067 -0.000012497 9 1 -0.000001651 -0.000007944 -0.000009748 10 6 0.000619528 0.000089569 0.001209732 11 6 0.000873051 0.000836424 0.000970070 12 1 0.000019365 -0.000001112 -0.000011651 13 1 -0.000004429 -0.000016273 -0.000018678 14 1 0.000149445 0.000061081 -0.000108057 15 1 0.000071440 -0.000054932 -0.000006205 16 1 0.000209107 0.000091753 0.000213002 17 8 -0.001655358 -0.000081505 -0.000832136 18 16 -0.001137564 -0.000570637 -0.001534910 19 8 -0.000204458 -0.000366266 -0.000118331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655358 RMS 0.000468146 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 = 0.000002793 at pt 18 Maximum DWI gradient std dev = 0.071940074 at pt 20 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.26570 # 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 2.556241 -1.164300 -0.212219 2 6 0 1.470597 -1.394531 0.559602 3 6 0 0.532282 -0.325766 0.907133 4 6 0 0.808659 1.015291 0.377309 5 6 0 1.983274 1.183523 -0.479157 6 6 0 2.820877 0.158163 -0.749047 7 1 0 -0.850540 -1.614287 1.919396 8 1 0 3.260147 -1.958829 -0.459960 9 1 0 1.255928 -2.386493 0.956416 10 6 0 -0.614029 -0.609599 1.593852 11 6 0 -0.054981 2.048542 0.567855 12 1 0 2.157678 2.181436 -0.882756 13 1 0 3.702966 0.284248 -1.373281 14 1 0 -0.847678 2.052767 1.307320 15 1 0 -1.204481 0.143553 2.101640 16 1 0 0.031781 2.986452 0.033731 17 8 0 -1.757518 1.132623 -0.444218 18 16 0 -2.033769 -0.272123 -0.283424 19 8 0 -1.779592 -1.378801 -1.140847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351791 0.000000 3 C 2.460183 1.464061 0.000000 4 C 2.855206 2.505721 1.468173 0.000000 5 C 2.431423 2.826344 2.511002 1.463405 0.000000 6 C 1.451594 2.438581 2.866145 2.460155 1.351215 7 H 4.043813 2.699075 2.144098 3.470685 4.648795 8 H 1.090016 2.135516 3.460794 3.944135 3.391924 9 H 2.133138 1.089740 2.184649 3.479591 3.915982 10 C 3.690555 2.455902 1.366079 2.478767 3.776061 11 C 4.212998 3.765927 2.469276 1.360070 2.449281 12 H 3.435466 3.916634 3.483056 2.183462 1.090477 13 H 2.182049 3.396735 3.952929 3.460636 2.136701 14 H 4.923940 4.221060 2.778823 2.164424 3.458522 15 H 4.605155 3.449583 2.159502 2.790336 4.231291 16 H 4.864374 4.641093 3.461809 2.146407 2.705907 17 O 4.892667 4.220768 3.032528 2.697023 3.741301 18 S 4.676456 3.775059 2.829297 3.189577 4.277131 19 O 4.439349 3.668175 3.263107 3.838687 4.600271 6 7 8 9 10 6 C 0.000000 7 H 4.872522 0.000000 8 H 2.181327 4.762120 0.000000 9 H 3.439905 2.441483 2.491167 0.000000 10 C 4.228145 1.082273 4.587789 2.657145 0.000000 11 C 3.684877 3.984457 5.301462 4.641013 2.903604 12 H 2.133388 5.595439 4.305345 5.006165 4.648206 13 H 1.087956 5.931321 2.462040 4.306779 5.314065 14 H 4.612641 3.717786 6.007530 4.924970 2.687915 15 H 4.932558 1.802357 5.560100 3.710295 1.083384 16 H 4.048582 5.049854 5.926372 5.587345 3.972736 17 O 4.690862 3.735611 5.893580 4.840125 2.914898 18 S 4.895869 2.837931 5.558929 4.102423 2.377754 19 O 4.866219 3.206818 5.118498 3.824702 3.070633 11 12 13 14 15 11 C 0.000000 12 H 2.649111 0.000000 13 H 4.582893 2.495567 0.000000 14 H 1.084064 3.720907 5.569707 0.000000 15 H 2.702374 4.935959 6.014807 2.098416 0.000000 16 H 1.082816 2.451007 4.770659 1.807552 3.726481 17 O 2.182162 4.076896 5.603550 2.177696 2.786664 18 S 3.166349 4.893606 5.865787 3.056533 2.559108 19 O 4.200075 5.314508 5.733952 4.317134 3.627952 16 17 18 19 16 H 0.000000 17 O 2.620440 0.000000 18 S 3.871097 1.440653 0.000000 19 O 4.869922 2.606344 1.422855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396626 0.8037458 0.6844186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3045177688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000391 0.000183 0.000270 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) = -0.585133016438E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=2.42D-04 Max=3.32D-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=8.49D-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=2.25D-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 0.000011011 -0.000095067 -0.000141338 2 6 0.000001190 -0.000061802 -0.000032985 3 6 0.000347868 0.000140103 0.000271152 4 6 0.000533456 0.000215486 0.000315748 5 6 0.000305520 0.000087044 0.000048020 6 6 0.000083642 -0.000132089 -0.000139160 7 1 0.000126061 0.000025188 0.000191748 8 1 -0.000008819 -0.000010976 -0.000022694 9 1 -0.000003523 -0.000008967 -0.000014250 10 6 0.001194875 0.000186435 0.001783622 11 6 0.001666732 0.001154912 0.001450116 12 1 0.000035762 0.000000183 -0.000008028 13 1 -0.000005783 -0.000024957 -0.000028972 14 1 0.000112017 0.000059275 -0.000097723 15 1 0.000063609 -0.000023070 0.000004134 16 1 0.000288774 0.000115515 0.000298707 17 8 -0.002650963 -0.000389843 -0.001229097 18 16 -0.001771907 -0.000644253 -0.002447032 19 8 -0.000329521 -0.000593118 -0.000201968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650963 RMS 0.000733794 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 = 0.000001792 at pt 14 Maximum DWI gradient std dev = 0.039822155 at pt 12 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.53138 # 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 2.555908 -1.165542 -0.213095 2 6 0 1.471240 -1.395133 0.558946 3 6 0 0.533710 -0.325172 0.910274 4 6 0 0.811719 1.018624 0.380082 5 6 0 1.986526 1.183888 -0.478995 6 6 0 2.821415 0.157724 -0.750257 7 1 0 -0.839889 -1.611525 1.935571 8 1 0 3.259192 -1.960112 -0.462267 9 1 0 1.255535 -2.387164 0.955169 10 6 0 -0.602860 -0.607935 1.607673 11 6 0 -0.039664 2.056677 0.579349 12 1 0 2.161318 2.181583 -0.883061 13 1 0 3.702629 0.281918 -1.376210 14 1 0 -0.846558 2.055015 1.302781 15 1 0 -1.202884 0.146235 2.101916 16 1 0 0.057049 3.000131 0.057201 17 8 0 -1.773727 1.129234 -0.451340 18 16 0 -2.039097 -0.273559 -0.290864 19 8 0 -1.781603 -1.382487 -1.142150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351023 0.000000 3 C 2.461191 1.465336 0.000000 4 C 2.857382 2.508622 1.471116 0.000000 5 C 2.432019 2.827399 2.513564 1.464752 0.000000 6 C 1.452608 2.438923 2.867778 2.461239 1.350420 7 H 4.043154 2.698747 2.143060 3.473476 4.651137 8 H 1.089971 2.135146 3.461958 3.946206 3.391856 9 H 2.132644 1.089792 2.185144 3.482397 3.917088 10 C 3.688351 2.453854 1.363125 2.480667 3.777530 11 C 4.212796 3.768055 2.472140 1.357245 2.446896 12 H 3.436248 3.917715 3.485539 2.183901 1.090513 13 H 2.182417 3.396530 3.954569 3.461886 2.136247 14 H 4.924087 4.222440 2.779297 2.162258 3.458317 15 H 4.605274 3.450726 2.158238 2.790054 4.232040 16 H 4.865201 4.644354 3.465917 2.144796 2.703540 17 O 4.905965 4.233546 3.048533 2.718093 3.760752 18 S 4.681426 3.781874 2.839848 3.201103 4.285462 19 O 4.441194 3.670814 3.269715 3.848096 4.607044 6 7 8 9 10 6 C 0.000000 7 H 4.873300 0.000000 8 H 2.181700 4.761680 0.000000 9 H 3.440481 2.440001 2.491212 0.000000 10 C 4.227496 1.082077 4.585682 2.654251 0.000000 11 C 3.682343 3.991916 5.301133 4.643975 2.911151 12 H 2.132926 5.598178 4.305349 5.007293 4.650360 13 H 1.088016 5.931903 2.461427 4.306691 5.313438 14 H 4.611801 3.720750 6.007813 4.926721 2.691403 15 H 4.932546 1.802541 5.560742 3.711733 1.083087 16 H 4.046355 5.059658 5.926852 5.591571 3.982159 17 O 4.706221 3.752486 5.905459 4.849716 2.937383 18 S 4.901187 2.860990 5.562887 4.107862 2.403961 19 O 4.869662 3.226708 5.119131 3.825223 3.090452 11 12 13 14 15 11 C 0.000000 12 H 2.645481 0.000000 13 H 4.580255 2.495509 0.000000 14 H 1.083713 3.720382 5.569198 0.000000 15 H 2.705749 4.936657 6.014967 2.099768 0.000000 16 H 1.082635 2.445825 4.767977 1.805885 3.730016 17 O 2.220235 4.096144 5.618167 2.189441 2.794864 18 S 3.191395 4.901215 5.869749 3.063349 2.569217 19 O 4.222056 5.321311 5.736011 4.320696 3.632612 16 17 18 19 16 H 0.000000 17 O 2.666573 0.000000 18 S 3.902823 1.436663 0.000000 19 O 4.901676 2.605000 1.421518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305343 0.8000227 0.6820284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9047313164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.627710839370E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=2.27D-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=6.90D-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 -0.000007998 -0.000141030 -0.000187336 2 6 0.000033828 -0.000057171 -0.000050246 3 6 0.000400258 0.000183052 0.000373207 4 6 0.000631750 0.000321174 0.000415510 5 6 0.000442537 0.000089773 0.000092384 6 6 0.000109452 -0.000149560 -0.000178478 7 1 0.000153087 0.000040032 0.000229786 8 1 -0.000014597 -0.000016779 -0.000032394 9 1 -0.000005900 -0.000007824 -0.000017010 10 6 0.001492584 0.000302640 0.002085828 11 6 0.002031263 0.001286380 0.001705807 12 1 0.000049046 0.000000934 -0.000002309 13 1 -0.000007042 -0.000031128 -0.000037663 14 1 0.000110438 0.000065015 -0.000081806 15 1 0.000070814 -0.000003479 0.000018798 16 1 0.000333013 0.000126390 0.000346780 17 8 -0.003221413 -0.000469333 -0.001406558 18 16 -0.002190298 -0.000767030 -0.003006837 19 8 -0.000410822 -0.000772056 -0.000267462 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221413 RMS 0.000887623 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 = 0.000001224 at pt 14 Maximum DWI gradient std dev = 0.022603108 at pt 25 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.79709 # 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 2.555559 -1.166815 -0.214225 2 6 0 1.471886 -1.395557 0.558360 3 6 0 0.535582 -0.324270 0.913429 4 6 0 0.815267 1.021822 0.383054 5 6 0 1.990086 1.184286 -0.478461 6 6 0 2.822089 0.157099 -0.751521 7 1 0 -0.828662 -1.608080 1.952447 8 1 0 3.257875 -1.961665 -0.465044 9 1 0 1.255004 -2.387656 0.953894 10 6 0 -0.591838 -0.605702 1.621320 11 6 0 -0.024877 2.064411 0.590706 12 1 0 2.165485 2.181778 -0.882844 13 1 0 3.702268 0.279444 -1.379385 14 1 0 -0.844224 2.057816 1.299499 15 1 0 -1.200235 0.149336 2.103207 16 1 0 0.082217 3.013267 0.080838 17 8 0 -1.790113 1.126263 -0.458168 18 16 0 -2.044638 -0.275203 -0.298494 19 8 0 -1.783703 -1.386485 -1.143575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350392 0.000000 3 C 2.462072 1.466423 0.000000 4 C 2.859282 2.511096 1.473596 0.000000 5 C 2.432542 2.828272 2.515688 1.465880 0.000000 6 C 1.453435 2.439175 2.869127 2.462182 1.349779 7 H 4.042541 2.698364 2.142169 3.475900 4.653168 8 H 1.089928 2.134851 3.462965 3.948012 3.391825 9 H 2.132229 1.089837 2.185581 3.484790 3.918004 10 C 3.686486 2.452083 1.360657 2.482353 3.778819 11 C 4.212765 3.769977 2.474684 1.354973 2.444957 12 H 3.436900 3.918606 3.487615 2.184281 1.090541 13 H 2.182705 3.396334 3.955928 3.462960 2.135877 14 H 4.924240 4.223676 2.779793 2.160339 3.457964 15 H 4.605295 3.451591 2.157066 2.789696 4.232527 16 H 4.865960 4.647250 3.469567 2.143490 2.701472 17 O 4.919612 4.246592 3.064993 2.739812 3.780699 18 S 4.686565 3.788843 2.851087 3.213384 4.294357 19 O 4.443101 3.673626 3.276987 3.858132 4.614404 6 7 8 9 10 6 C 0.000000 7 H 4.873939 0.000000 8 H 2.182003 4.761204 0.000000 9 H 3.440926 2.438546 2.491254 0.000000 10 C 4.226953 1.081893 4.583867 2.651724 0.000000 11 C 3.680303 3.998450 5.300976 4.646601 2.917724 12 H 2.132533 5.600609 4.305344 5.008224 4.652280 13 H 1.088070 5.932384 2.460909 4.306589 5.312914 14 H 4.610993 3.723624 6.008082 4.928328 2.694734 15 H 4.932405 1.802583 5.561203 3.712876 1.082795 16 H 4.044430 5.068477 5.927287 5.595321 3.990534 17 O 4.722049 3.769892 5.917561 4.859452 2.959702 18 S 4.906847 2.884769 5.566734 4.113218 2.430132 19 O 4.873364 3.247547 5.119447 3.825631 3.110436 11 12 13 14 15 11 C 0.000000 12 H 2.642501 0.000000 13 H 4.578097 2.495421 0.000000 14 H 1.083403 3.719723 5.568628 0.000000 15 H 2.708623 4.937144 6.014974 2.101187 0.000000 16 H 1.082479 2.441324 4.765586 1.804526 3.733197 17 O 2.257503 4.115972 5.633116 2.202700 2.804101 18 S 3.216194 4.909517 5.873916 3.072059 2.580972 19 O 4.243805 5.328843 5.738188 4.326018 3.638788 16 17 18 19 16 H 0.000000 17 O 2.712366 0.000000 18 S 3.934646 1.433313 0.000000 19 O 4.933422 2.604559 1.420281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214724 0.7961907 0.6795553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4988440010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.675813835130E-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=3.73D-09 Max=2.95D-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 -0.000025645 -0.000170575 -0.000232068 2 6 0.000054607 -0.000038016 -0.000054271 3 6 0.000451435 0.000226156 0.000434467 4 6 0.000711325 0.000375572 0.000482901 5 6 0.000546120 0.000091178 0.000147845 6 6 0.000133227 -0.000166842 -0.000201264 7 1 0.000167048 0.000053473 0.000247653 8 1 -0.000020840 -0.000021708 -0.000041027 9 1 -0.000008138 -0.000005424 -0.000018045 10 6 0.001622467 0.000414250 0.002183268 11 6 0.002163748 0.001291424 0.001795374 12 1 0.000060150 0.000001985 0.000005794 13 1 -0.000007515 -0.000034868 -0.000043056 14 1 0.000110165 0.000068491 -0.000058690 15 1 0.000078451 0.000013639 0.000033458 16 1 0.000345296 0.000122650 0.000362753 17 8 -0.003500237 -0.000481149 -0.001437466 18 16 -0.002422510 -0.000856112 -0.003293816 19 8 -0.000459153 -0.000884124 -0.000313809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500237 RMS 0.000959346 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 = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015883101 at pt 25 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.06281 # 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 2.555161 -1.168137 -0.215623 2 6 0 1.472541 -1.395812 0.557843 3 6 0 0.537876 -0.323067 0.916646 4 6 0 0.819302 1.024933 0.386239 5 6 0 1.993999 1.184728 -0.477553 6 6 0 2.822905 0.156312 -0.752833 7 1 0 -0.817094 -1.603954 1.969726 8 1 0 3.256154 -1.963498 -0.468333 9 1 0 1.254342 -2.387964 0.952623 10 6 0 -0.580969 -0.602887 1.634716 11 6 0 -0.010561 2.071733 0.601894 12 1 0 2.170255 2.182054 -0.882028 13 1 0 3.701925 0.276833 -1.382754 14 1 0 -0.840797 2.061010 1.297435 15 1 0 -1.196647 0.152942 2.105356 16 1 0 0.106920 3.025685 0.104267 17 8 0 -1.806700 1.123588 -0.464687 18 16 0 -2.050371 -0.277037 -0.306276 19 8 0 -1.785895 -1.390731 -1.145129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349871 0.000000 3 C 2.462847 1.467351 0.000000 4 C 2.860944 2.513200 1.475682 0.000000 5 C 2.432999 2.828984 2.517446 1.466828 0.000000 6 C 1.454114 2.439353 2.870248 2.463008 1.349260 7 H 4.042003 2.697992 2.141399 3.477969 4.654907 8 H 1.089886 2.134615 3.463844 3.949590 3.391820 9 H 2.131878 1.089875 2.185959 3.486821 3.918753 10 C 3.684912 2.450569 1.358579 2.483798 3.779909 11 C 4.212841 3.771658 2.476878 1.353134 2.443409 12 H 3.437445 3.919331 3.489344 2.184606 1.090562 13 H 2.182934 3.396146 3.957061 3.463886 2.135574 14 H 4.924354 4.224706 2.780209 2.158625 3.457531 15 H 4.605242 3.452245 2.155965 2.789226 4.232756 16 H 4.866658 4.649762 3.472726 2.142430 2.699760 17 O 4.933545 4.259855 3.081870 2.762190 3.801212 18 S 4.691823 3.795954 2.862984 3.226411 4.303838 19 O 4.445030 3.676621 3.284924 3.868794 4.622364 6 7 8 9 10 6 C 0.000000 7 H 4.874469 0.000000 8 H 2.182255 4.760751 0.000000 9 H 3.441266 2.437215 2.491293 0.000000 10 C 4.226480 1.081721 4.582313 2.649551 0.000000 11 C 3.678675 4.004015 5.300934 4.648860 2.923300 12 H 2.132199 5.602732 4.305336 5.008983 4.653937 13 H 1.088119 5.932791 2.460479 4.306482 5.312459 14 H 4.610225 3.726190 6.008294 4.929693 2.697706 15 H 4.932145 1.802537 5.561531 3.713804 1.082515 16 H 4.042832 5.076150 5.927688 5.598561 3.997750 17 O 4.738342 3.787502 5.929806 4.869265 2.981715 18 S 4.912842 2.908929 5.570423 4.118491 2.456170 19 O 4.877323 3.269000 5.119411 3.825975 3.130508 11 12 13 14 15 11 C 0.000000 12 H 2.640106 0.000000 13 H 4.576358 2.495317 0.000000 14 H 1.083136 3.719025 5.568036 0.000000 15 H 2.710896 4.937387 6.014837 2.102401 0.000000 16 H 1.082339 2.437590 4.763558 1.803445 3.735813 17 O 2.294055 4.136508 5.648433 2.217386 2.814149 18 S 3.240728 4.918567 5.878306 3.082437 2.594166 19 O 4.265273 5.337147 5.740506 4.332879 3.646339 16 17 18 19 16 H 0.000000 17 O 2.757467 0.000000 18 S 3.966160 1.430462 0.000000 19 O 4.964722 2.604848 1.419132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125447 0.7922605 0.6770061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0893794844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.725821809885E-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=8.54D-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 -0.000043851 -0.000188728 -0.000272242 2 6 0.000066784 -0.000013927 -0.000050354 3 6 0.000495547 0.000264154 0.000469258 4 6 0.000771794 0.000397556 0.000525270 5 6 0.000623190 0.000092718 0.000203811 6 6 0.000153961 -0.000180006 -0.000210810 7 1 0.000170069 0.000064382 0.000249682 8 1 -0.000027038 -0.000025578 -0.000048424 9 1 -0.000009961 -0.000002588 -0.000017766 10 6 0.001640071 0.000509778 0.002146715 11 6 0.002151845 0.001223838 0.001777016 12 1 0.000069393 0.000003303 0.000014867 13 1 -0.000007130 -0.000036750 -0.000045480 14 1 0.000110652 0.000069260 -0.000034851 15 1 0.000084632 0.000028004 0.000045409 16 1 0.000335571 0.000111364 0.000355238 17 8 -0.003583507 -0.000464970 -0.001380542 18 16 -0.002518847 -0.000914184 -0.003380860 19 8 -0.000483176 -0.000937627 -0.000345937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583507 RMS 0.000975679 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= -0.0002780740 Current lowest Hessian eigenvalue = 0.0000109671 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012448680 at pt 71 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32853 # 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 2.554678 -1.169522 -0.217300 2 6 0 1.473207 -1.395907 0.557395 3 6 0 0.540580 -0.321572 0.919967 4 6 0 0.823828 1.027998 0.389646 5 6 0 1.998305 1.185224 -0.476265 6 6 0 2.823871 0.155385 -0.754180 7 1 0 -0.805406 -1.599168 1.987122 8 1 0 3.253988 -1.965617 -0.472180 9 1 0 1.253560 -2.388091 0.951383 10 6 0 -0.570268 -0.599498 1.647795 11 6 0 0.003329 2.078650 0.612874 12 1 0 2.175700 2.182443 -0.880547 13 1 0 3.701644 0.274089 -1.386257 14 1 0 -0.836374 2.064475 1.296532 15 1 0 -1.192222 0.157106 2.108222 16 1 0 0.130874 3.037287 0.127152 17 8 0 -1.823509 1.121108 -0.470891 18 16 0 -2.056282 -0.279054 -0.314168 19 8 0 -1.788180 -1.395163 -1.146824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349438 0.000000 3 C 2.463532 1.468144 0.000000 4 C 2.862398 2.514985 1.477433 0.000000 5 C 2.433401 2.829562 2.518901 1.467624 0.000000 6 C 1.454676 2.439473 2.871180 2.463730 1.348838 7 H 4.041564 2.697686 2.140736 3.479703 4.656384 8 H 1.089846 2.134426 3.464612 3.950968 3.391836 9 H 2.131582 1.089909 2.186282 3.488536 3.919363 10 C 3.683585 2.449292 1.356820 2.484992 3.780798 11 C 4.212979 3.773085 2.478712 1.351636 2.442205 12 H 3.437904 3.919919 3.490782 2.184878 1.090577 13 H 2.183118 3.395969 3.958006 3.464685 2.135326 14 H 4.924394 4.225486 2.780472 2.157081 3.457065 15 H 4.605134 3.452741 2.154921 2.788622 4.232737 16 H 4.867311 4.651900 3.475391 2.141572 2.698435 17 O 4.947708 4.273297 3.099149 2.785244 3.822356 18 S 4.697156 3.803193 2.875515 3.240181 4.313938 19 O 4.446948 3.679811 3.293531 3.880082 4.630930 6 7 8 9 10 6 C 0.000000 7 H 4.874920 0.000000 8 H 2.182469 4.760371 0.000000 9 H 3.441525 2.436082 2.491331 0.000000 10 C 4.226052 1.081560 4.580994 2.647716 0.000000 11 C 3.677397 4.008610 5.300964 4.650747 2.927893 12 H 2.131914 5.604561 4.305330 5.009600 4.655325 13 H 1.088163 5.933151 2.460125 4.306377 5.312049 14 H 4.609494 3.728291 6.008414 4.930750 2.700177 15 H 4.931769 1.802440 5.561763 3.714586 1.082252 16 H 4.041577 5.082599 5.928076 5.601295 4.003768 17 O 4.755104 3.805031 5.942124 4.879107 3.003319 18 S 4.919171 2.933143 5.573906 4.123677 2.481979 19 O 4.881535 3.290757 5.118986 3.826298 3.150600 11 12 13 14 15 11 C 0.000000 12 H 2.638234 0.000000 13 H 4.574987 2.495208 0.000000 14 H 1.082908 3.718357 5.567446 0.000000 15 H 2.712515 4.937371 6.014565 2.103218 0.000000 16 H 1.082209 2.434653 4.761940 1.802603 3.737734 17 O 2.329973 4.157875 5.664155 2.233420 2.824827 18 S 3.264992 4.928430 5.882946 3.094294 2.608603 19 O 4.286423 5.346261 5.742987 4.341085 3.655137 16 17 18 19 16 H 0.000000 17 O 2.801608 0.000000 18 S 3.997065 1.428004 0.000000 19 O 4.995237 2.605715 1.418060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6038012 0.7882411 0.6743846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6781515410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.775381249127E-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=6.80D-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=8.35D-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 -0.000062864 -0.000198820 -0.000305478 2 6 0.000072974 0.000009576 -0.000042437 3 6 0.000528938 0.000293885 0.000486581 4 6 0.000812853 0.000400383 0.000548200 5 6 0.000678873 0.000094478 0.000254075 6 6 0.000171002 -0.000187199 -0.000209758 7 1 0.000164681 0.000072110 0.000240043 8 1 -0.000032842 -0.000028308 -0.000054458 9 1 -0.000011315 0.000000197 -0.000016632 10 6 0.001586129 0.000582893 0.002026864 11 6 0.002056440 0.001119561 0.001689745 12 1 0.000076887 0.000004716 0.000023879 13 1 -0.000006007 -0.000037221 -0.000045418 14 1 0.000110037 0.000067606 -0.000013150 15 1 0.000088375 0.000039618 0.000053825 16 1 0.000312308 0.000097269 0.000331853 17 8 -0.003538085 -0.000442251 -0.001275698 18 16 -0.002519372 -0.000945506 -0.003323747 19 8 -0.000489012 -0.000942989 -0.000368290 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538085 RMS 0.000955661 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010552559 at pt 71 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.59426 # 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 2.554083 -1.170977 -0.219265 2 6 0 1.473883 -1.395855 0.557015 3 6 0 0.543684 -0.319794 0.923425 4 6 0 0.828847 1.031051 0.393283 5 6 0 2.003041 1.185786 -0.474594 6 6 0 2.824998 0.154334 -0.755546 7 1 0 -0.793801 -1.593765 2.004369 8 1 0 3.251339 -1.968024 -0.476621 9 1 0 1.252660 -2.388043 0.950189 10 6 0 -0.559754 -0.595558 1.660499 11 6 0 0.016841 2.085187 0.623600 12 1 0 2.181885 2.182969 -0.878351 13 1 0 3.701468 0.271219 -1.389835 14 1 0 -0.831052 2.068131 1.296698 15 1 0 -1.187053 0.161854 2.111683 16 1 0 0.153889 3.048038 0.149207 17 8 0 -1.840557 1.118735 -0.476785 18 16 0 -2.062362 -0.281251 -0.322114 19 8 0 -1.790554 -1.399715 -1.148680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349078 0.000000 3 C 2.464134 1.468820 0.000000 4 C 2.863666 2.516496 1.478902 0.000000 5 C 2.433756 2.830034 2.520108 1.468293 0.000000 6 C 1.455143 2.439551 2.871956 2.464358 1.348495 7 H 4.041241 2.697479 2.140166 3.481127 4.657627 8 H 1.089808 2.134275 3.465283 3.952171 3.391868 9 H 2.131332 1.089938 2.186554 3.489981 3.919863 10 C 3.682472 2.448230 1.355323 2.485942 3.781498 11 C 4.213149 3.774262 2.480200 1.350408 2.441299 12 H 3.438296 3.920398 3.491979 2.185104 1.090587 13 H 2.183267 3.395805 3.958796 3.465373 2.135124 14 H 4.924338 4.225998 2.780543 2.155680 3.456601 15 H 4.604982 3.453119 2.153925 2.787876 4.232489 16 H 4.867934 4.653694 3.477591 2.140882 2.697494 17 O 4.962051 4.286888 3.116819 2.808990 3.844183 18 S 4.702527 3.810543 2.888656 3.254692 4.324690 19 O 4.448820 3.683199 3.302804 3.891983 4.640104 6 7 8 9 10 6 C 0.000000 7 H 4.875314 0.000000 8 H 2.182652 4.760099 0.000000 9 H 3.441723 2.435195 2.491369 0.000000 10 C 4.225654 1.081407 4.579888 2.646202 0.000000 11 C 3.676409 4.012276 5.301036 4.652279 2.931555 12 H 2.131674 5.606113 4.305329 5.010107 4.656453 13 H 1.088202 5.933484 2.459834 4.306280 5.311671 14 H 4.608799 3.729836 6.008421 4.931472 2.702073 15 H 4.931289 1.802321 5.561926 3.715271 1.082010 16 H 4.040658 5.087836 5.928467 5.603556 4.008626 17 O 4.772334 3.822235 5.954450 4.888940 3.024441 18 S 4.925838 2.957105 5.577140 4.128765 2.507464 19 O 4.885994 3.312536 5.118136 3.826643 3.170651 11 12 13 14 15 11 C 0.000000 12 H 2.636822 0.000000 13 H 4.573934 2.495102 0.000000 14 H 1.082716 3.717770 5.566874 0.000000 15 H 2.713478 4.937100 6.014169 2.103528 0.000000 16 H 1.082087 2.432485 4.760744 1.801960 3.738916 17 O 2.365334 4.180178 5.680315 2.250710 2.835993 18 S 3.288995 4.939171 5.887868 3.107454 2.624095 19 O 4.307226 5.356208 5.745649 4.350456 3.665061 16 17 18 19 16 H 0.000000 17 O 2.844625 0.000000 18 S 4.027167 1.425861 0.000000 19 O 5.024726 2.607015 1.417058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952796 0.7841415 0.6716925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2665133031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.823023197677E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.89D-08 Max=6.42D-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 -0.000081689 -0.000202906 -0.000330383 2 6 0.000074822 0.000029856 -0.000033330 3 6 0.000550351 0.000314382 0.000491167 4 6 0.000835595 0.000391972 0.000555730 5 6 0.000716743 0.000096073 0.000295802 6 6 0.000184306 -0.000188378 -0.000200333 7 1 0.000153520 0.000076504 0.000222651 8 1 -0.000037989 -0.000029898 -0.000059006 9 1 -0.000012266 0.000002670 -0.000015079 10 6 0.001489037 0.000631407 0.001859980 11 6 0.001916799 0.001002329 0.001560966 12 1 0.000082672 0.000005998 0.000032104 13 1 -0.000004360 -0.000036642 -0.000043454 14 1 0.000107843 0.000064363 0.000004728 15 1 0.000089569 0.000048422 0.000058852 16 1 0.000282234 0.000083266 0.000299226 17 8 -0.003410513 -0.000421552 -0.001149313 18 16 -0.002455475 -0.000956166 -0.003165870 19 8 -0.000481201 -0.000911700 -0.000384440 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410513 RMS 0.000912759 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009171534 at pt 71 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 = 1.85999 # 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 2.553352 -1.172507 -0.221518 2 6 0 1.474565 -1.395667 0.556697 3 6 0 0.547173 -0.317745 0.927038 4 6 0 0.834355 1.034122 0.397150 5 6 0 2.008234 1.186422 -0.472535 6 6 0 2.826295 0.153177 -0.756909 7 1 0 -0.782452 -1.587812 2.021231 8 1 0 3.248181 -1.970715 -0.481676 9 1 0 1.251641 -2.387829 0.949046 10 6 0 -0.549446 -0.591106 1.672780 11 6 0 0.030019 2.091383 0.634017 12 1 0 2.188861 2.183649 -0.875405 13 1 0 3.701438 0.268231 -1.393423 14 1 0 -0.824929 2.071934 1.297806 15 1 0 -1.181232 0.167179 2.115634 16 1 0 0.175872 3.057957 0.170206 17 8 0 -1.857854 1.116395 -0.482379 18 16 0 -2.068605 -0.283632 -0.330053 19 8 0 -1.793009 -1.404320 -1.150724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348777 0.000000 3 C 2.464661 1.469396 0.000000 4 C 2.864771 2.517776 1.480134 0.000000 5 C 2.434073 2.830425 2.521115 1.468857 0.000000 6 C 1.455535 2.439601 2.872602 2.464902 1.348217 7 H 4.041038 2.697389 2.139680 3.482275 4.658667 8 H 1.089773 2.134154 3.465866 3.953218 3.391912 9 H 2.131121 1.089962 2.186780 3.491198 3.920280 10 C 3.681541 2.447361 1.354042 2.486664 3.782025 11 C 4.213328 3.775210 2.481372 1.349394 2.440645 12 H 3.438635 3.920796 3.492980 2.185291 1.090592 13 H 2.183389 3.395657 3.959456 3.465963 2.134958 14 H 4.924178 4.226248 2.780414 2.154405 3.456162 15 H 4.604797 3.453408 2.152974 2.787000 4.232041 16 H 4.868541 4.655185 3.479371 2.140330 2.696907 17 O 4.976531 4.300599 3.134863 2.833430 3.866734 18 S 4.707904 3.817983 2.902367 3.269935 4.336125 19 O 4.450619 3.686787 3.312732 3.904478 4.649875 6 7 8 9 10 6 C 0.000000 7 H 4.875670 0.000000 8 H 2.182810 4.759954 0.000000 9 H 3.441879 2.434573 2.491409 0.000000 10 C 4.225278 1.081264 4.578970 2.644980 0.000000 11 C 3.675661 4.015090 5.301130 4.653488 2.934375 12 H 2.131474 5.607417 4.305337 5.010530 4.657342 13 H 1.088238 5.933803 2.459594 4.306195 5.311315 14 H 4.608136 3.730803 6.008310 4.931862 2.703383 15 H 4.930717 1.802201 5.562041 3.715893 1.081790 16 H 4.040053 5.091939 5.928876 5.605395 4.012415 17 O 4.790032 3.838918 5.966727 4.898727 3.045029 18 S 4.932854 2.980539 5.580093 4.133736 2.532533 19 O 4.890691 3.334096 5.116837 3.827038 3.190602 11 12 13 14 15 11 C 0.000000 12 H 2.635805 0.000000 13 H 4.573151 2.495006 0.000000 14 H 1.082557 3.717292 5.566332 0.000000 15 H 2.713831 4.936598 6.013664 2.103304 0.000000 16 H 1.081970 2.431017 4.759949 1.801479 3.739388 17 O 2.400209 4.203499 5.696938 2.269151 2.847543 18 S 3.312756 4.950849 5.893106 3.121754 2.640463 19 O 4.327664 5.366993 5.748502 4.360828 3.676000 16 17 18 19 16 H 0.000000 17 O 2.886446 0.000000 18 S 4.056372 1.423972 0.000000 19 O 5.053045 2.608620 1.416120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5870088 0.7799708 0.6689306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8554696255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.867893663406E-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=5.92D-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=5.74D-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 -0.000098887 -0.000202202 -0.000346261 2 6 0.000073245 0.000045985 -0.000025104 3 6 0.000559621 0.000325986 0.000485286 4 6 0.000841750 0.000377052 0.000550838 5 6 0.000739505 0.000096953 0.000328058 6 6 0.000194210 -0.000184405 -0.000184466 7 1 0.000138954 0.000077784 0.000200828 8 1 -0.000042275 -0.000030398 -0.000061956 9 1 -0.000012931 0.000004722 -0.000013469 10 6 0.001368655 0.000656119 0.001671437 11 6 0.001758302 0.000886873 0.001410201 12 1 0.000086800 0.000006951 0.000039114 13 1 -0.000002381 -0.000035314 -0.000040131 14 1 0.000104115 0.000060386 0.000018098 15 1 0.000088500 0.000054497 0.000061046 16 1 0.000250201 0.000070810 0.000262551 17 8 -0.003233351 -0.000405536 -0.001017890 18 16 -0.002350654 -0.000951714 -0.002941574 19 8 -0.000463379 -0.000854549 -0.000396606 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233351 RMS 0.000856489 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008101051 at pt 71 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 = 2.12572 # 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 2.552471 -1.174114 -0.224052 2 6 0 1.475244 -1.395355 0.556432 3 6 0 0.551024 -0.315438 0.930808 4 6 0 0.840340 1.037231 0.401236 5 6 0 2.013907 1.187140 -0.470088 6 6 0 2.827777 0.151931 -0.758241 7 1 0 -0.771496 -1.581386 2.037509 8 1 0 3.244501 -1.973679 -0.487343 9 1 0 1.250495 -2.387460 0.947944 10 6 0 -0.539367 -0.586194 1.684593 11 6 0 0.042908 2.097292 0.644071 12 1 0 2.196670 2.184491 -0.871689 13 1 0 3.701595 0.265136 -1.396957 14 1 0 -0.818103 2.075876 1.299700 15 1 0 -1.174842 0.173048 2.119988 16 1 0 0.196815 3.067106 0.189989 17 8 0 -1.875403 1.114026 -0.487686 18 16 0 -2.075005 -0.286206 -0.337917 19 8 0 -1.795534 -1.408915 -1.152984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348525 0.000000 3 C 2.465119 1.469884 0.000000 4 C 2.865732 2.518862 1.481170 0.000000 5 C 2.434359 2.830757 2.521959 1.469333 0.000000 6 C 1.455866 2.439632 2.873138 2.465370 1.347989 7 H 4.040951 2.697413 2.139269 3.483182 4.659533 8 H 1.089740 2.134056 3.466372 3.954130 3.391966 9 H 2.130944 1.089984 2.186968 3.492223 3.920635 10 C 3.680766 2.446660 1.352942 2.487188 3.782403 11 C 4.213506 3.775957 2.482271 1.348553 2.440198 12 H 3.438932 3.921133 3.493822 2.185446 1.090594 13 H 2.183491 3.395526 3.960007 3.466470 2.134823 14 H 4.923923 4.226267 2.780103 2.153242 3.455761 15 H 4.604588 3.453629 2.152065 2.786015 4.231430 16 H 4.869136 4.656417 3.480787 2.139893 2.696627 17 O 4.991107 4.314396 3.153259 2.858556 3.890037 18 S 4.713266 3.825485 2.916598 3.285889 4.348266 19 O 4.452324 3.690566 3.323284 3.917533 4.660225 6 7 8 9 10 6 C 0.000000 7 H 4.875999 0.000000 8 H 2.182948 4.759938 0.000000 9 H 3.442003 2.434206 2.491450 0.000000 10 C 4.224917 1.081129 4.578218 2.644016 0.000000 11 C 3.675106 4.017162 5.301236 4.654418 2.936465 12 H 2.131307 5.608500 4.305352 5.010893 4.658022 13 H 1.088270 5.934117 2.459395 4.306125 5.310977 14 H 4.607507 3.731233 6.008092 4.931956 2.704154 15 H 4.930072 1.802090 5.562122 3.716470 1.081594 16 H 4.039721 5.095040 5.929307 5.606873 4.015271 17 O 4.808194 3.854927 5.978908 4.908429 3.065051 18 S 4.940233 3.003210 5.582745 4.138557 2.557093 19 O 4.895617 3.355241 5.115075 3.827498 3.210401 11 12 13 14 15 11 C 0.000000 12 H 2.635113 0.000000 13 H 4.572591 2.494921 0.000000 14 H 1.082427 3.716932 5.565825 0.000000 15 H 2.713662 4.935902 6.013071 2.102591 0.000000 16 H 1.081858 2.430141 4.759508 1.801126 3.739240 17 O 2.434668 4.227900 5.714044 2.288622 2.859404 18 S 3.336303 4.963513 5.898699 3.137040 2.657537 19 O 4.347732 5.378605 5.751556 4.372048 3.687846 16 17 18 19 16 H 0.000000 17 O 2.927090 0.000000 18 S 4.084672 1.422294 0.000000 19 O 5.080138 2.610408 1.415244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5790111 0.7757383 0.6660988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4457925179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.909560567055E-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=4.98D-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=6.71D-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 -0.000113101 -0.000197586 -0.000352964 2 6 0.000068765 0.000057973 -0.000019268 3 6 0.000557233 0.000329664 0.000470219 4 6 0.000833419 0.000358529 0.000535793 5 6 0.000749453 0.000096622 0.000350863 6 6 0.000201335 -0.000176421 -0.000163809 7 1 0.000122911 0.000076462 0.000177187 8 1 -0.000045547 -0.000029907 -0.000063250 9 1 -0.000013465 0.000006333 -0.000012084 10 6 0.001238706 0.000659962 0.001478418 11 6 0.001596932 0.000781329 0.001251440 12 1 0.000089351 0.000007443 0.000044688 13 1 -0.000000220 -0.000033476 -0.000035912 14 1 0.000099200 0.000056339 0.000026986 15 1 0.000085641 0.000058052 0.000061062 16 1 0.000219331 0.000060389 0.000225611 17 8 -0.003029413 -0.000394051 -0.000890972 18 16 -0.002221970 -0.000936496 -0.002678096 19 8 -0.000438562 -0.000781160 -0.000405912 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029413 RMS 0.000793543 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007248472 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 = 2.39145 # 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 2.551435 -1.175790 -0.226846 2 6 0 1.475905 -1.394930 0.556199 3 6 0 0.555203 -0.312889 0.934717 4 6 0 0.846782 1.040396 0.405522 5 6 0 2.020073 1.187941 -0.467255 6 6 0 2.829459 0.150610 -0.759511 7 1 0 -0.761034 -1.574574 2.053046 8 1 0 3.240309 -1.976895 -0.493588 9 1 0 1.249202 -2.386949 0.946854 10 6 0 -0.529536 -0.580880 1.695908 11 6 0 0.055558 2.102973 0.653710 12 1 0 2.205336 2.185494 -0.867202 13 1 0 3.701984 0.261945 -1.400370 14 1 0 -0.810664 2.079976 1.302208 15 1 0 -1.167966 0.179411 2.124670 16 1 0 0.216783 3.075571 0.208459 17 8 0 -1.893206 1.111574 -0.492720 18 16 0 -2.081558 -0.288979 -0.345638 19 8 0 -1.798116 -1.413439 -1.155489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348313 0.000000 3 C 2.465516 1.470299 0.000000 4 C 2.866569 2.519785 1.482042 0.000000 5 C 2.434618 2.831042 2.522670 1.469736 0.000000 6 C 1.456147 2.439650 2.873583 2.465772 1.347803 7 H 4.040964 2.697539 2.138922 3.483888 4.660254 8 H 1.089710 2.133977 3.466809 3.954924 3.392028 9 H 2.130795 1.090003 2.187122 3.493090 3.920941 10 C 3.680120 2.446100 1.351994 2.487545 3.782659 11 C 4.213677 3.776536 2.482943 1.347851 2.439912 12 H 3.439196 3.921425 3.494534 2.185577 1.090593 13 H 2.183576 3.395412 3.960467 3.466903 2.134712 14 H 4.923589 4.226097 2.779648 2.152184 3.455402 15 H 4.604361 3.453795 2.151199 2.784955 4.230698 16 H 4.869719 4.657434 3.481903 2.139549 2.696590 17 O 5.005752 4.328244 3.171968 2.884343 3.914107 18 S 4.718598 3.833011 2.931278 3.302522 4.361131 19 O 4.453925 3.694513 3.334409 3.931100 4.671125 6 7 8 9 10 6 C 0.000000 7 H 4.876307 0.000000 8 H 2.183069 4.760037 0.000000 9 H 3.442106 2.434062 2.491491 0.000000 10 C 4.224572 1.081003 4.577607 2.643270 0.000000 11 C 3.674703 4.018621 5.301345 4.655117 2.937955 12 H 2.131169 5.609395 4.305373 5.011210 4.658528 13 H 1.088300 5.934426 2.459228 4.306070 5.310655 14 H 4.606912 3.731213 6.007784 4.931808 2.704474 15 H 4.929375 1.801995 5.562177 3.717008 1.081421 16 H 4.039609 5.097301 5.929755 5.608051 4.017354 17 O 4.826820 3.870158 5.990961 4.918003 3.084491 18 S 4.947991 3.024933 5.585089 4.143184 2.581063 19 O 4.900765 3.375825 5.112859 3.828017 3.230002 11 12 13 14 15 11 C 0.000000 12 H 2.634678 0.000000 13 H 4.572205 2.494848 0.000000 14 H 1.082321 3.716683 5.565354 0.000000 15 H 2.713084 4.935062 6.012415 2.101489 0.000000 16 H 1.081753 2.429738 4.759355 1.800874 3.738601 17 O 2.468776 4.253420 5.731653 2.308997 2.871521 18 S 3.359672 4.977199 5.904688 3.153175 2.675156 19 O 4.367433 5.391016 5.754822 4.383980 3.700501 16 17 18 19 16 H 0.000000 17 O 2.966646 0.000000 18 S 4.112128 1.420795 0.000000 19 O 5.106015 2.612277 1.414429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5713054 0.7714541 0.6631973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0381034139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.947875285425E-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=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123308 -0.000189753 -0.000350878 2 6 0.000061642 0.000066244 -0.000016784 3 6 0.000544253 0.000326719 0.000447005 4 6 0.000812978 0.000338205 0.000512517 5 6 0.000748620 0.000094778 0.000364684 6 6 0.000206451 -0.000165593 -0.000139732 7 1 0.000106813 0.000073202 0.000153623 8 1 -0.000047719 -0.000028569 -0.000062917 9 1 -0.000013995 0.000007533 -0.000011125 10 6 0.001108429 0.000647104 0.001291980 11 6 0.001442246 0.000689142 0.001094569 12 1 0.000090441 0.000007407 0.000048757 13 1 0.000002033 -0.000031323 -0.000031148 14 1 0.000093527 0.000052606 0.000031933 15 1 0.000081516 0.000059452 0.000059507 16 1 0.000191346 0.000051930 0.000190887 17 8 -0.002814594 -0.000385891 -0.000773356 18 16 -0.002081325 -0.000913711 -0.002396963 19 8 -0.000409354 -0.000699481 -0.000412559 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814594 RMS 0.000728562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006577246 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 = 2.65718 # 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 2.550251 -1.177528 -0.229869 2 6 0 1.476525 -1.394402 0.555969 3 6 0 0.559665 -0.310116 0.938731 4 6 0 0.853649 1.043629 0.409977 5 6 0 2.026738 1.188821 -0.464045 6 6 0 2.831361 0.149229 -0.760681 7 1 0 -0.751131 -1.567461 2.067730 8 1 0 3.235632 -1.980337 -0.500350 9 1 0 1.247728 -2.386310 0.945731 10 6 0 -0.519972 -0.575225 1.706698 11 6 0 0.068017 2.108490 0.662891 12 1 0 2.214867 2.186646 -0.861962 13 1 0 3.702652 0.258672 -1.403588 14 1 0 -0.802699 2.084269 1.305155 15 1 0 -1.160677 0.186207 2.129621 16 1 0 0.235888 3.083454 0.225584 17 8 0 -1.911256 1.108996 -0.497491 18 16 0 -2.088259 -0.291961 -0.353148 19 8 0 -1.800741 -1.417838 -1.158264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465859 1.470651 0.000000 4 C 2.867298 2.520572 1.482778 0.000000 5 C 2.434854 2.831291 2.523271 1.470080 0.000000 6 C 1.456389 2.439661 2.873952 2.466117 1.347651 7 H 4.041056 2.697744 2.138631 3.484431 4.660852 8 H 1.089682 2.133913 3.467187 3.955617 3.392094 9 H 2.130670 1.090019 2.187249 3.493824 3.921210 10 C 3.679583 2.445655 1.351175 2.487771 3.782819 11 C 4.213837 3.776980 2.483437 1.347261 2.439747 12 H 3.439432 3.921681 3.495140 2.185688 1.090589 13 H 2.183647 3.395314 3.960851 3.467274 2.134620 14 H 4.923200 4.225789 2.779097 2.151224 3.455085 15 H 4.604123 3.453916 2.150380 2.783856 4.229888 16 H 4.870286 4.658276 3.482776 2.139280 2.696733 17 O 5.020444 4.342102 3.190935 2.910752 3.938945 18 S 4.723897 3.840516 2.946317 3.319787 4.374725 19 O 4.455423 3.698597 3.346036 3.945122 4.682543 6 7 8 9 10 6 C 0.000000 7 H 4.876595 0.000000 8 H 2.183176 4.760229 0.000000 9 H 3.442193 2.434098 2.491531 0.000000 10 C 4.224242 1.080885 4.577113 2.642700 0.000000 11 C 3.674416 4.019601 5.301454 4.655635 2.938977 12 H 2.131054 5.610130 4.305400 5.011490 4.658893 13 H 1.088327 5.934728 2.459086 4.306028 5.310350 14 H 4.606349 3.730859 6.007411 4.931482 2.704455 15 H 4.928648 1.801918 5.562210 3.717506 1.081270 16 H 4.039663 5.098894 5.930212 5.608988 4.018825 17 O 4.845909 3.884543 6.002869 4.927396 3.103341 18 S 4.956147 3.045565 5.587137 4.147553 2.604368 19 O 4.906133 3.395748 5.110216 3.828563 3.249366 11 12 13 14 15 11 C 0.000000 12 H 2.634435 0.000000 13 H 4.571951 2.494784 0.000000 14 H 1.082237 3.716528 5.564915 0.000000 15 H 2.712223 4.934128 6.011720 2.100126 0.000000 16 H 1.081653 2.429687 4.759417 1.800697 3.737619 17 O 2.502598 4.280077 5.749785 2.330148 2.883857 18 S 3.382902 4.991921 5.911114 3.170032 2.693176 19 O 4.386781 5.404184 5.758316 4.396507 3.713870 16 17 18 19 16 H 0.000000 17 O 3.005254 0.000000 18 S 4.138843 1.419453 0.000000 19 O 5.130743 2.614139 1.413675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5639083 0.7671280 0.6602261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6329453878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.982873216020E-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=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-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 -0.000128953 -0.000179342 -0.000340925 2 6 0.000052089 0.000071339 -0.000018047 3 6 0.000522277 0.000318522 0.000416884 4 6 0.000782955 0.000317154 0.000482740 5 6 0.000738838 0.000091380 0.000370261 6 6 0.000210356 -0.000153000 -0.000113375 7 1 0.000091592 0.000068694 0.000131387 8 1 -0.000048763 -0.000026560 -0.000061093 9 1 -0.000014620 0.000008380 -0.000010708 10 6 0.000983761 0.000622171 0.001118637 11 6 0.001299318 0.000610742 0.000946284 12 1 0.000090213 0.000006850 0.000051357 13 1 0.000004339 -0.000029005 -0.000026092 14 1 0.000087503 0.000049328 0.000033762 15 1 0.000076581 0.000059153 0.000056891 16 1 0.000166950 0.000045114 0.000159776 17 8 -0.002599747 -0.000379592 -0.000666799 18 16 -0.001936760 -0.000885495 -0.002114648 19 8 -0.000377928 -0.000615834 -0.000416292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599747 RMS 0.000664665 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006076902 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.92291 # 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 2.548934 -1.179315 -0.233078 2 6 0 1.477078 -1.393782 0.555705 3 6 0 0.564358 -0.307137 0.942798 4 6 0 0.860906 1.046934 0.414559 5 6 0 2.033898 1.189775 -0.460476 6 6 0 2.833508 0.147803 -0.761707 7 1 0 -0.741823 -1.560123 2.081491 8 1 0 3.230519 -1.983969 -0.507538 9 1 0 1.246029 -2.385560 0.944508 10 6 0 -0.510686 -0.569285 1.716949 11 6 0 0.080333 2.113900 0.671582 12 1 0 2.225252 2.187929 -0.856009 13 1 0 3.703652 0.255333 -1.406531 14 1 0 -0.794281 2.088796 1.308379 15 1 0 -1.153042 0.193376 2.134787 16 1 0 0.254273 3.090857 0.241379 17 8 0 -1.929550 1.106260 -0.502004 18 16 0 -2.095102 -0.295158 -0.360390 19 8 0 -1.803396 -1.422068 -1.161328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466155 1.470951 0.000000 4 C 2.867936 2.521247 1.483403 0.000000 5 C 2.435069 2.831509 2.523781 1.470375 0.000000 6 C 1.456596 2.439665 2.874257 2.466414 1.347524 7 H 4.041204 2.698002 2.138389 3.484845 4.661348 8 H 1.089657 2.133860 3.467514 3.956223 3.392162 9 H 2.130563 1.090034 2.187355 3.494450 3.921446 10 C 3.679133 2.445300 1.350463 2.487900 3.782907 11 C 4.213984 3.777321 2.483799 1.346763 2.439668 12 H 3.439643 3.921907 3.495658 2.185785 1.090584 13 H 2.183708 3.395230 3.961172 3.467594 2.134544 14 H 4.922776 4.225392 2.778496 2.150356 3.454806 15 H 4.603878 3.453998 2.149608 2.782756 4.229041 16 H 4.870826 4.658974 3.483461 2.139069 2.696995 17 O 5.035176 4.355924 3.210096 2.937729 3.964545 18 S 4.729167 3.847944 2.961616 3.337625 4.389042 19 O 4.456833 3.702771 3.358076 3.959532 4.694438 6 7 8 9 10 6 C 0.000000 7 H 4.876862 0.000000 8 H 2.183271 4.760485 0.000000 9 H 3.442265 2.434263 2.491568 0.000000 10 C 4.223930 1.080775 4.576711 2.642266 0.000000 11 C 3.674211 4.020227 5.301558 4.656015 2.939656 12 H 2.130958 5.610734 4.305429 5.011740 4.659152 13 H 1.088352 5.935017 2.458967 4.305997 5.310063 14 H 4.605819 3.730289 6.006994 4.931037 2.704209 15 H 4.927914 1.801860 5.562222 3.717959 1.081138 16 H 4.039827 5.099983 5.930664 5.609734 4.019839 17 O 4.865471 3.898043 6.014636 4.936548 3.121598 18 S 4.964723 3.065010 5.588915 4.151590 2.626948 19 O 4.911728 3.414949 5.107198 3.829080 3.268458 11 12 13 14 15 11 C 0.000000 12 H 2.634329 0.000000 13 H 4.571790 2.494728 0.000000 14 H 1.082170 3.716448 5.564506 0.000000 15 H 2.711198 4.933150 6.011011 2.098637 0.000000 16 H 1.081561 2.429876 4.759624 1.800578 3.736432 17 O 2.536193 4.307866 5.768467 2.351956 2.896375 18 S 3.406031 5.007676 5.918023 3.187500 2.711466 19 O 4.405799 5.418054 5.762064 4.409527 3.727867 16 17 18 19 16 H 0.000000 17 O 3.043078 0.000000 18 S 4.164947 1.418250 0.000000 19 O 5.154423 2.615925 1.412983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568361 0.7627701 0.6571859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2308307884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.101470299129E-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=1.99D-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 -0.000129937 -0.000166997 -0.000324434 2 6 0.000040411 0.000073814 -0.000022912 3 6 0.000493258 0.000306384 0.000381413 4 6 0.000745843 0.000296083 0.000448154 5 6 0.000721780 0.000086594 0.000368524 6 6 0.000213719 -0.000139552 -0.000085720 7 1 0.000077774 0.000063560 0.000111191 8 1 -0.000048727 -0.000024079 -0.000058027 9 1 -0.000015401 0.000008938 -0.000010868 10 6 0.000868146 0.000589576 0.000961658 11 6 0.001170245 0.000544767 0.000810704 12 1 0.000088832 0.000005837 0.000052598 13 1 0.000006679 -0.000026644 -0.000020937 14 1 0.000081449 0.000046486 0.000033360 15 1 0.000071266 0.000057619 0.000053601 16 1 0.000146175 0.000039574 0.000132857 17 8 -0.002391980 -0.000373910 -0.000571288 18 16 -0.001793463 -0.000853271 -0.001843241 19 8 -0.000346069 -0.000534777 -0.000416635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391980 RMS 0.000603839 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005745962 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.18864 # 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 2.547511 -1.181135 -0.236422 2 6 0 1.477530 -1.393081 0.555360 3 6 0 0.569223 -0.303972 0.946857 4 6 0 0.868509 1.050313 0.419218 5 6 0 2.041542 1.190793 -0.456574 6 6 0 2.835931 0.146347 -0.762544 7 1 0 -0.733123 -1.552618 2.094296 8 1 0 3.225036 -1.987753 -0.515042 9 1 0 1.244049 -2.384718 0.943104 10 6 0 -0.501689 -0.563108 1.726650 11 6 0 0.092553 2.119255 0.679767 12 1 0 2.236465 2.189318 -0.849401 13 1 0 3.705046 0.251946 -1.409111 14 1 0 -0.785470 2.093591 1.311741 15 1 0 -1.145120 0.200865 2.140120 16 1 0 0.272086 3.097876 0.255905 17 8 0 -1.948080 1.103340 -0.506255 18 16 0 -2.102077 -0.298571 -0.367314 19 8 0 -1.806070 -1.426096 -1.164690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466411 1.471207 0.000000 4 C 2.868496 2.521827 1.483934 0.000000 5 C 2.435264 2.831700 2.524216 1.470631 0.000000 6 C 1.456776 2.439664 2.874509 2.466671 1.347419 7 H 4.041386 2.698289 2.138186 3.485163 4.661761 8 H 1.089635 2.133817 3.467796 3.956755 3.392231 9 H 2.130471 1.090048 2.187443 3.494985 3.921654 10 C 3.678753 2.445012 1.349845 2.487960 3.782943 11 C 4.214118 3.777584 2.484066 1.346340 2.439646 12 H 3.439832 3.922106 3.496102 2.185871 1.090578 13 H 2.183760 3.395156 3.961441 3.467870 2.134480 14 H 4.922337 4.224945 2.777885 2.149575 3.454560 15 H 4.603629 3.454044 2.148886 2.781684 4.228191 16 H 4.871332 4.659556 3.484003 2.138904 2.697326 17 O 5.049948 4.369662 3.229377 2.965212 3.990890 18 S 4.734418 3.855238 2.977065 3.355964 4.404061 19 O 4.458178 3.706978 3.370431 3.974258 4.706766 6 7 8 9 10 6 C 0.000000 7 H 4.877106 0.000000 8 H 2.183356 4.760779 0.000000 9 H 3.442326 2.434511 2.491602 0.000000 10 C 4.223638 1.080674 4.576383 2.641933 0.000000 11 C 3.674065 4.020608 5.301654 4.656293 2.940095 12 H 2.130876 5.611229 4.305460 5.011962 4.659332 13 H 1.088376 5.935289 2.458866 4.305975 5.309796 14 H 4.605319 3.729608 6.006552 4.930527 2.703836 15 H 4.927190 1.801817 5.562212 3.718362 1.081025 16 H 4.040058 5.100708 5.931096 5.610329 4.020525 17 O 4.885517 3.910640 6.026281 4.945389 3.139261 18 S 4.973739 3.083212 5.590464 4.155209 2.648756 19 O 4.917567 3.433397 5.103874 3.829487 3.287249 11 12 13 14 15 11 C 0.000000 12 H 2.634316 0.000000 13 H 4.571691 2.494677 0.000000 14 H 1.082116 3.716422 5.564120 0.000000 15 H 2.710108 4.932170 6.010305 2.097134 0.000000 16 H 1.081476 2.430219 4.759918 1.800501 3.735159 17 O 2.569614 4.336763 5.787733 2.374314 2.909039 18 S 3.429090 5.024435 5.925461 3.205482 2.729914 19 O 4.424511 5.432560 5.766105 4.422955 3.742409 16 17 18 19 16 H 0.000000 17 O 3.080292 0.000000 18 S 4.190573 1.417172 0.000000 19 O 5.177175 2.617585 1.412353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5501053 0.7583900 0.6540780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8322742745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.104357687620E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=5.09D-06 Max=5.97D-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=9.09D-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 -0.000126631 -0.000153366 -0.000303028 2 6 0.000027135 0.000074179 -0.000030780 3 6 0.000459259 0.000291514 0.000342370 4 6 0.000703991 0.000275426 0.000410401 5 6 0.000698976 0.000080754 0.000360637 6 6 0.000216964 -0.000126006 -0.000057691 7 1 0.000065570 0.000058288 0.000093330 8 1 -0.000047707 -0.000021325 -0.000054019 9 1 -0.000016339 0.000009280 -0.000011555 10 6 0.000763278 0.000553008 0.000822090 11 6 0.001055210 0.000489133 0.000689853 12 1 0.000086484 0.000004475 0.000052663 13 1 0.000009047 -0.000024330 -0.000015813 14 1 0.000075570 0.000043964 0.000031514 15 1 0.000065895 0.000055266 0.000049924 16 1 0.000128693 0.000034981 0.000110144 17 8 -0.002195598 -0.000367918 -0.000485957 18 16 -0.001654674 -0.000817961 -0.001590897 19 8 -0.000315126 -0.000459363 -0.000413185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195598 RMS 0.000547229 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005576184 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.45438 # 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 2.546012 -1.182971 -0.239845 2 6 0 1.477848 -1.392308 0.554884 3 6 0 0.574201 -0.300642 0.950841 4 6 0 0.876413 1.053761 0.423899 5 6 0 2.049652 1.191862 -0.452373 6 6 0 2.838661 0.144873 -0.763143 7 1 0 -0.725030 -1.544992 2.106139 8 1 0 3.219263 -1.991649 -0.522743 9 1 0 1.241726 -2.383802 0.941428 10 6 0 -0.492985 -0.556732 1.735796 11 6 0 0.104714 2.124596 0.687440 12 1 0 2.248463 2.190783 -0.842212 13 1 0 3.706901 0.248527 -1.411236 14 1 0 -0.776317 2.098679 1.315130 15 1 0 -1.136958 0.208633 2.145579 16 1 0 0.289467 3.104597 0.269246 17 8 0 -1.966839 1.100223 -0.510234 18 16 0 -2.109171 -0.302201 -0.373883 19 8 0 -1.808753 -1.429900 -1.168350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466633 1.471426 0.000000 4 C 2.868988 2.522328 1.484389 0.000000 5 C 2.435442 2.831866 2.524586 1.470855 0.000000 6 C 1.456933 2.439658 2.874718 2.466894 1.347331 7 H 4.041586 2.698587 2.138017 3.485408 4.662103 8 H 1.089614 2.133780 3.468041 3.957222 3.392298 9 H 2.130391 1.090060 2.187518 3.495445 3.921837 10 C 3.678429 2.444775 1.349305 2.487974 3.782945 11 C 4.214237 3.777788 2.484266 1.345979 2.439661 12 H 3.440000 3.922279 3.496483 2.185950 1.090571 13 H 2.183806 3.395091 3.961667 3.468110 2.134426 14 H 4.921895 4.224479 2.777291 2.148874 3.454342 15 H 4.603377 3.454060 2.148214 2.780663 4.227360 16 H 4.871798 4.660042 3.484437 2.138773 2.697691 17 O 5.064772 4.383270 3.248699 2.993133 4.017953 18 S 4.739668 3.862337 2.992554 3.374730 4.419750 19 O 4.459493 3.711158 3.382995 3.989228 4.719486 6 7 8 9 10 6 C 0.000000 7 H 4.877326 0.000000 8 H 2.183432 4.761089 0.000000 9 H 3.442377 2.434806 2.491633 0.000000 10 C 4.223365 1.080581 4.576109 2.641672 0.000000 11 C 3.673957 4.020828 5.301739 4.656497 2.940377 12 H 2.130806 5.611635 4.305491 5.012158 4.659454 13 H 1.088398 5.935541 2.458780 4.305958 5.309548 14 H 4.604850 3.728896 6.006099 4.929989 2.703414 15 H 4.926487 1.801788 5.562180 3.718715 1.080928 16 H 4.040320 5.101181 5.931499 5.610807 4.020986 17 O 4.906067 3.922328 6.037838 4.953852 3.156327 18 S 4.983215 3.100143 5.591833 4.158319 2.669755 19 O 4.923673 3.451083 5.100325 3.829688 3.305712 11 12 13 14 15 11 C 0.000000 12 H 2.634365 0.000000 13 H 4.571632 2.494631 0.000000 14 H 1.082073 3.716437 5.563755 0.000000 15 H 2.709028 4.931216 6.009616 2.095705 0.000000 16 H 1.081398 2.430651 4.760253 1.800455 3.733888 17 O 2.602901 4.366728 5.807626 2.397126 2.921810 18 S 3.452106 5.042150 5.933472 3.223894 2.748425 19 O 4.442944 5.447634 5.770489 4.436717 3.757422 16 17 18 19 16 H 0.000000 17 O 3.117053 0.000000 18 S 4.215845 1.416207 0.000000 19 O 5.199121 2.619089 1.411783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437321 0.7539970 0.6509040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4378067657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000506 0.000252 0.000322 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) = -0.106973683787E-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=8.85D-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 -0.000119677 -0.000139059 -0.000278408 2 6 0.000012891 0.000072939 -0.000040754 3 6 0.000422356 0.000274894 0.000301602 4 6 0.000659452 0.000255464 0.000371109 5 6 0.000671855 0.000074263 0.000347927 6 6 0.000220252 -0.000112972 -0.000030150 7 1 0.000055001 0.000053209 0.000077844 8 1 -0.000045864 -0.000018482 -0.000049420 9 1 -0.000017380 0.000009494 -0.000012661 10 6 0.000669591 0.000515195 0.000699553 11 6 0.000953279 0.000441727 0.000584123 12 1 0.000083363 0.000002898 0.000051758 13 1 0.000011389 -0.000022135 -0.000010862 14 1 0.000069995 0.000041646 0.000028851 15 1 0.000060689 0.000052423 0.000046055 16 1 0.000114016 0.000031078 0.000091314 17 8 -0.002012822 -0.000361094 -0.000409695 18 16 -0.001522342 -0.000780267 -0.001362430 19 8 -0.000286043 -0.000391222 -0.000405757 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012822 RMS 0.000495369 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005557173 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.72011 # 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 2.544475 -1.184808 -0.243294 2 6 0 1.477998 -1.391476 0.554228 3 6 0 0.579233 -0.297169 0.954682 4 6 0 0.884573 1.057274 0.428546 5 6 0 2.058204 1.192971 -0.447908 6 6 0 2.841732 0.143394 -0.763456 7 1 0 -0.717532 -1.537274 2.117031 8 1 0 3.213283 -1.995618 -0.530522 9 1 0 1.238999 -2.382832 0.939387 10 6 0 -0.484578 -0.550188 1.744387 11 6 0 0.116846 2.129951 0.694605 12 1 0 2.261194 2.192296 -0.834523 13 1 0 3.709280 0.245094 -1.412818 14 1 0 -0.766862 2.104069 1.318460 15 1 0 -1.128597 0.216648 2.151119 16 1 0 0.306535 3.111088 0.281502 17 8 0 -1.985820 1.096900 -0.513921 18 16 0 -2.116370 -0.306041 -0.380075 19 8 0 -1.811441 -1.433468 -1.172296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466825 1.471615 0.000000 4 C 2.869421 2.522761 1.484778 0.000000 5 C 2.435603 2.832010 2.524902 1.471052 0.000000 6 C 1.457070 2.439649 2.874891 2.467087 1.347256 7 H 4.041789 2.698882 2.137877 3.485599 4.662388 8 H 1.089594 2.133749 3.468253 3.957632 3.392363 9 H 2.130320 1.090071 2.187582 3.495841 3.921996 10 C 3.678150 2.444576 1.348832 2.487960 3.782922 11 C 4.214340 3.777947 2.484422 1.345670 2.439700 12 H 3.440150 3.922428 3.496810 2.186024 1.090563 13 H 2.183845 3.395033 3.961856 3.468318 2.134380 14 H 4.921458 4.224013 2.776734 2.148247 3.454151 15 H 4.603124 3.454050 2.147592 2.779705 4.226564 16 H 4.872218 4.660449 3.484788 2.138668 2.698065 17 O 5.079666 4.396702 3.267984 3.021419 4.045703 18 S 4.744936 3.869182 3.007979 3.393841 4.436069 19 O 4.460816 3.715246 3.395664 4.004370 4.732554 6 7 8 9 10 6 C 0.000000 7 H 4.877521 0.000000 8 H 2.183501 4.761399 0.000000 9 H 3.442419 2.435124 2.491659 0.000000 10 C 4.223112 1.080495 4.575878 2.641464 0.000000 11 C 3.673874 4.020947 5.301808 4.656646 2.940561 12 H 2.130745 5.611967 4.305521 5.012328 4.659534 13 H 1.088418 5.935768 2.458709 4.305944 5.309319 14 H 4.604409 3.728207 6.005641 4.929448 2.702994 15 H 4.925812 1.801771 5.562125 3.719019 1.080846 16 H 4.040590 5.101485 5.931864 5.611190 4.021297 17 O 4.927139 3.933107 6.049348 4.961864 3.172787 18 S 4.993170 3.115802 5.593077 4.160834 2.689924 19 O 4.930077 3.468009 5.096639 3.829580 3.323821 11 12 13 14 15 11 C 0.000000 12 H 2.634453 0.000000 13 H 4.571597 2.494590 0.000000 14 H 1.082038 3.716483 5.563410 0.000000 15 H 2.708004 4.930307 6.008953 2.094404 0.000000 16 H 1.081326 2.431128 4.760601 1.800431 3.732674 17 O 2.636083 4.397704 5.828187 2.420303 2.934640 18 S 3.475090 5.060759 5.942097 3.242657 2.766919 19 O 4.461117 5.463205 5.775273 4.450750 3.772830 16 17 18 19 16 H 0.000000 17 O 3.153497 0.000000 18 S 4.240864 1.415345 0.000000 19 O 5.220377 2.620425 1.411272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377326 0.7495998 0.6476666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0479727131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.109343207200E-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=1.91D-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 -0.000109952 -0.000124617 -0.000252218 2 6 -0.000001535 0.000070564 -0.000051776 3 6 0.000384370 0.000257378 0.000260819 4 6 0.000613953 0.000236359 0.000331747 5 6 0.000641706 0.000067529 0.000331820 6 6 0.000223456 -0.000100896 -0.000003929 7 1 0.000045957 0.000048504 0.000064588 8 1 -0.000043380 -0.000015692 -0.000044548 9 1 -0.000018444 0.000009657 -0.000014048 10 6 0.000586748 0.000477915 0.000592885 11 6 0.000862990 0.000400685 0.000492770 12 1 0.000079670 0.000001234 0.000050133 13 1 0.000013638 -0.000020110 -0.000006189 14 1 0.000064760 0.000039431 0.000025790 15 1 0.000055782 0.000049318 0.000042127 16 1 0.000101638 0.000027681 0.000075869 17 8 -0.001844378 -0.000353208 -0.000341441 18 16 -0.001397617 -0.000740691 -0.001159872 19 8 -0.000259363 -0.000331039 -0.000394526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844378 RMS 0.000448368 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668432 at pt 71 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.98584 # 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 2.542936 -1.186632 -0.246717 2 6 0 1.477952 -1.390593 0.553347 3 6 0 0.584269 -0.293571 0.958321 4 6 0 0.892946 1.060842 0.433108 5 6 0 2.067172 1.194105 -0.443216 6 6 0 2.845174 0.141920 -0.763442 7 1 0 -0.710616 -1.529482 2.127000 8 1 0 3.207178 -1.999623 -0.538269 9 1 0 1.235813 -2.381823 0.936897 10 6 0 -0.476469 -0.543497 1.752423 11 6 0 0.128970 2.135337 0.701273 12 1 0 2.274598 2.193828 -0.826411 13 1 0 3.712247 0.241661 -1.413774 14 1 0 -0.757149 2.109757 1.321664 15 1 0 -1.120072 0.224887 2.156700 16 1 0 0.323388 3.117404 0.292775 17 8 0 -2.005012 1.093371 -0.517293 18 16 0 -2.123660 -0.310081 -0.385876 19 8 0 -1.814131 -1.436797 -1.176509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466991 1.471778 0.000000 4 C 2.869802 2.523138 1.485114 0.000000 5 C 2.435748 2.832134 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875032 2.467255 1.347192 7 H 4.041989 2.699167 2.137760 3.485751 4.662622 8 H 1.089576 2.133722 3.468436 3.957991 3.392425 9 H 2.130257 1.090082 2.187639 3.496184 3.922134 10 C 3.677906 2.444406 1.348417 2.487929 3.782883 11 C 4.214426 3.778070 2.484545 1.345403 2.439754 12 H 3.440284 3.922557 3.497089 2.186095 1.090555 13 H 2.183880 3.394981 3.962014 3.468500 2.134340 14 H 4.921031 4.223557 2.776222 2.147688 3.453984 15 H 4.602871 3.454019 2.147019 2.778818 4.225810 16 H 4.872593 4.660789 3.485077 2.138583 2.698434 17 O 5.094649 4.409918 3.287160 3.049996 4.074103 18 S 4.750244 3.875726 3.023247 3.413221 4.452969 19 O 4.462189 3.719186 3.408341 4.019619 4.745933 6 7 8 9 10 6 C 0.000000 7 H 4.877692 0.000000 8 H 2.183565 4.761702 0.000000 9 H 3.442452 2.435449 2.491681 0.000000 10 C 4.222877 1.080417 4.575679 2.641295 0.000000 11 C 3.673808 4.021008 5.301860 4.656754 2.940684 12 H 2.130692 5.612235 4.305550 5.012476 4.659582 13 H 1.088437 5.935971 2.458649 4.305932 5.309108 14 H 4.603996 3.727572 6.005185 4.928918 2.702608 15 H 4.925169 1.801762 5.562050 3.719281 1.080776 16 H 4.040855 5.101676 5.932187 5.611498 4.021509 17 O 4.948753 3.942981 6.060856 4.969364 3.188634 18 S 5.003616 3.130205 5.594248 4.162680 2.709252 19 O 4.936811 3.484180 5.092904 3.829062 3.341552 11 12 13 14 15 11 C 0.000000 12 H 2.634570 0.000000 13 H 4.571576 2.494551 0.000000 14 H 1.082010 3.716555 5.563084 0.000000 15 H 2.707064 4.929449 6.008317 2.093260 0.000000 16 H 1.081261 2.431623 4.760943 1.800423 3.731548 17 O 2.669171 4.429630 5.849456 2.443760 2.947476 18 S 3.498043 5.080188 5.951370 3.261696 2.785332 19 O 4.479046 5.479207 5.780517 4.464989 3.788561 16 17 18 19 16 H 0.000000 17 O 3.189728 0.000000 18 S 4.265708 1.414576 0.000000 19 O 5.241043 2.621593 1.410815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5321215 0.7452062 0.6443690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6633191265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.111490471328E-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 -0.000098411 -0.000110491 -0.000225862 2 6 -0.000015366 0.000067477 -0.000062845 3 6 0.000346805 0.000239603 0.000221479 4 6 0.000568843 0.000218234 0.000293557 5 6 0.000609714 0.000060897 0.000313710 6 6 0.000226268 -0.000090064 0.000020243 7 1 0.000038281 0.000044248 0.000053330 8 1 -0.000040459 -0.000013057 -0.000039679 9 1 -0.000019417 0.000009846 -0.000015553 10 6 0.000513958 0.000442148 0.000500531 11 6 0.000782706 0.000364550 0.000414355 12 1 0.000075600 -0.000000412 0.000048034 13 1 0.000015706 -0.000018287 -0.000001889 14 1 0.000059857 0.000037250 0.000022578 15 1 0.000051234 0.000046092 0.000038229 16 1 0.000091095 0.000024660 0.000063253 17 8 -0.001689959 -0.000344245 -0.000280341 18 16 -0.001281127 -0.000699760 -0.000983229 19 8 -0.000235329 -0.000278690 -0.000379901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689959 RMS 0.000406060 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888590 at pt 71 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.25157 # 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 2.541429 -1.188428 -0.250072 2 6 0 1.477688 -1.389668 0.552204 3 6 0 0.589265 -0.289868 0.961703 4 6 0 0.901490 1.064456 0.437539 5 6 0 2.076529 1.195255 -0.438330 6 6 0 2.849014 0.140459 -0.763064 7 1 0 -0.704261 -1.521632 2.136075 8 1 0 3.201027 -2.003633 -0.545894 9 1 0 1.232126 -2.380787 0.933889 10 6 0 -0.468657 -0.536678 1.759907 11 6 0 0.141094 2.140762 0.707451 12 1 0 2.288619 2.195355 -0.817946 13 1 0 3.715851 0.238240 -1.414039 14 1 0 -0.747218 2.115726 1.324680 15 1 0 -1.111417 0.233327 2.162278 16 1 0 0.340095 3.123584 0.303157 17 8 0 -2.024400 1.089639 -0.520322 18 16 0 -2.131025 -0.314307 -0.391287 19 8 0 -1.816824 -1.439891 -1.180964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467134 1.471919 0.000000 4 C 2.870138 2.523465 1.485404 0.000000 5 C 2.435881 2.832242 2.525399 1.471385 0.000000 6 C 1.457296 2.439621 2.875147 2.467401 1.347137 7 H 4.042181 2.699438 2.137662 3.485873 4.662814 8 H 1.089560 2.133698 3.468594 3.958305 3.392485 9 H 2.130201 1.090093 2.187690 3.496481 3.922254 10 C 3.677691 2.444258 1.348052 2.487889 3.782831 11 C 4.214494 3.778163 2.484645 1.345173 2.439817 12 H 3.440404 3.922666 3.497326 2.186162 1.090546 13 H 2.183911 3.394932 3.962145 3.468660 2.134306 14 H 4.920617 4.223117 2.775756 2.147191 3.453842 15 H 4.602619 3.453971 2.146492 2.778002 4.225100 16 H 4.872923 4.661071 3.485316 2.138512 2.698789 17 O 5.109737 4.422883 3.306158 3.078793 4.103108 18 S 4.755612 3.881931 3.038282 3.432796 4.470403 19 O 4.463648 3.722930 3.420941 4.034915 4.759590 6 7 8 9 10 6 C 0.000000 7 H 4.877839 0.000000 8 H 2.183623 4.761991 0.000000 9 H 3.442479 2.435774 2.491701 0.000000 10 C 4.222658 1.080345 4.575506 2.641156 0.000000 11 C 3.673752 4.021034 5.301894 4.656826 2.940773 12 H 2.130645 5.612447 4.305578 5.012602 4.659604 13 H 1.088456 5.936148 2.458600 4.305921 5.308911 14 H 4.603611 3.727007 6.004732 4.928403 2.702271 15 H 4.924557 1.801761 5.561956 3.719506 1.080717 16 H 4.041106 5.101794 5.932468 5.611742 4.021656 17 O 4.970918 3.951955 6.072403 4.976299 3.203855 18 S 5.014560 3.143382 5.595400 4.163799 2.727737 19 O 4.943904 3.499604 5.089199 3.828053 3.358879 11 12 13 14 15 11 C 0.000000 12 H 2.634707 0.000000 13 H 4.571564 2.494517 0.000000 14 H 1.081987 3.716651 5.562780 0.000000 15 H 2.706217 4.928644 6.007710 2.092281 0.000000 16 H 1.081201 2.432125 4.761271 1.800426 3.730523 17 O 2.702157 4.462434 5.871464 2.467404 2.960262 18 S 3.520953 5.100362 5.961316 3.280934 2.803605 19 O 4.496735 5.495585 5.786272 4.479367 3.804540 16 17 18 19 16 H 0.000000 17 O 3.225816 0.000000 18 S 4.290429 1.413890 0.000000 19 O 5.261200 2.622605 1.410408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5269111 0.7408236 0.6410150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2843788086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.113438123908E-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=1.96D-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 -0.000085979 -0.000097020 -0.000200429 2 6 -0.000027896 0.000064030 -0.000073128 3 6 0.000310814 0.000222057 0.000184691 4 6 0.000525127 0.000201131 0.000257497 5 6 0.000576905 0.000054607 0.000294824 6 6 0.000228290 -0.000080582 0.000041797 7 1 0.000031795 0.000040441 0.000043813 8 1 -0.000037286 -0.000010637 -0.000035015 9 1 -0.000020200 0.000010116 -0.000017040 10 6 0.000450214 0.000408329 0.000420839 11 6 0.000710811 0.000332232 0.000347113 12 1 0.000071326 -0.000001969 0.000045682 13 1 0.000017506 -0.000016677 0.000001979 14 1 0.000055250 0.000035071 0.000019343 15 1 0.000047061 0.000042829 0.000034423 16 1 0.000081995 0.000021932 0.000052934 17 8 -0.001548630 -0.000334323 -0.000225723 18 16 -0.001173153 -0.000657977 -0.000831093 19 8 -0.000213949 -0.000233590 -0.000362508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548630 RMS 0.000368113 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006209546 at pt 95 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.51730 # 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 2.539985 -1.190188 -0.253327 2 6 0 1.477197 -1.388705 0.550775 3 6 0 0.594184 -0.286078 0.964789 4 6 0 0.910171 1.068105 0.441804 5 6 0 2.086252 1.196411 -0.433273 6 6 0 2.853267 0.139018 -0.762299 7 1 0 -0.698448 -1.513733 2.144289 8 1 0 3.194895 -2.007623 -0.553325 9 1 0 1.227916 -2.379731 0.930314 10 6 0 -0.461140 -0.529751 1.766840 11 6 0 0.153215 2.146225 0.713146 12 1 0 2.303206 2.196859 -0.809179 13 1 0 3.720129 0.234840 -1.413562 14 1 0 -0.737121 2.121951 1.327450 15 1 0 -1.102662 0.241948 2.167811 16 1 0 0.356701 3.129655 0.312727 17 8 0 -2.043966 1.085713 -0.522982 18 16 0 -2.138451 -0.318702 -0.396315 19 8 0 -1.819522 -1.442756 -1.185630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467258 1.472042 0.000000 4 C 2.870433 2.523749 1.485655 0.000000 5 C 2.436002 2.832335 2.525592 1.471526 0.000000 6 C 1.457390 2.439605 2.875239 2.467527 1.347090 7 H 4.042362 2.699694 2.137581 3.485971 4.662967 8 H 1.089544 2.133678 3.468730 3.958579 3.392541 9 H 2.130152 1.090103 2.187736 3.496738 3.922359 10 C 3.677500 2.444129 1.347729 2.487842 3.782769 11 C 4.214545 3.778230 2.484728 1.344973 2.439889 12 H 3.440511 3.922759 3.497526 2.186227 1.090537 13 H 2.183939 3.394888 3.962252 3.468800 2.134277 14 H 4.920217 4.222692 2.775337 2.146749 3.453723 15 H 4.602368 3.453911 2.146009 2.777252 4.224430 16 H 4.873211 4.661304 3.485514 2.138452 2.699129 17 O 5.124943 4.435570 3.324922 3.107740 4.132675 18 S 4.761060 3.887775 3.053026 3.452503 4.488324 19 O 4.465229 3.726442 3.433393 4.050208 4.773501 6 7 8 9 10 6 C 0.000000 7 H 4.877963 0.000000 8 H 2.183677 4.762265 0.000000 9 H 3.442500 2.436096 2.491718 0.000000 10 C 4.222451 1.080279 4.575354 2.641044 0.000000 11 C 3.673704 4.021043 5.301907 4.656868 2.940841 12 H 2.130605 5.612610 4.305605 5.012710 4.659601 13 H 1.088473 5.936298 2.458560 4.305911 5.308726 14 H 4.603255 3.726515 6.004285 4.927903 2.701990 15 H 4.923973 1.801765 5.561847 3.719703 1.080669 16 H 4.041341 5.101863 5.932707 5.611930 4.021761 17 O 4.993636 3.960034 6.084021 4.982628 3.218439 18 S 5.026003 3.155373 5.596578 4.164158 2.745388 19 O 4.951381 3.514286 5.085593 3.826489 3.375775 11 12 13 14 15 11 C 0.000000 12 H 2.634862 0.000000 13 H 4.571559 2.494488 0.000000 14 H 1.081968 3.716770 5.562500 0.000000 15 H 2.705466 4.927888 6.007128 2.091468 0.000000 16 H 1.081146 2.432624 4.761583 1.800437 3.729601 17 O 2.735014 4.496049 5.894226 2.491131 2.972938 18 S 3.543797 5.121213 5.971948 3.300284 2.821689 19 O 4.514180 5.512295 5.792582 4.493806 3.820691 16 17 18 19 16 H 0.000000 17 O 3.261795 0.000000 18 S 4.315054 1.413277 0.000000 19 O 5.280905 2.623477 1.410047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221115 0.7364582 0.6376091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9116532309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.115206780475E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 -0.000073441 -0.000084421 -0.000176667 2 6 -0.000038589 0.000060483 -0.000082047 3 6 0.000277173 0.000205073 0.000151193 4 6 0.000483470 0.000185053 0.000224184 5 6 0.000544111 0.000048798 0.000276121 6 6 0.000229176 -0.000072429 0.000060418 7 1 0.000026331 0.000037046 0.000035779 8 1 -0.000034036 -0.000008453 -0.000030700 9 1 -0.000020714 0.000010500 -0.000018394 10 6 0.000394479 0.000376556 0.000352231 11 6 0.000645873 0.000302939 0.000289267 12 1 0.000066987 -0.000003402 0.000043267 13 1 0.000018959 -0.000015281 0.000005373 14 1 0.000050889 0.000032877 0.000016124 15 1 0.000043246 0.000039576 0.000030754 16 1 0.000074015 0.000019437 0.000044432 17 8 -0.001419124 -0.000323601 -0.000177053 18 16 -0.001073714 -0.000615840 -0.000701199 19 8 -0.000195089 -0.000194912 -0.000343082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419124 RMS 0.000334109 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006622840 at pt 95 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.78303 # 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 2.538629 -1.191903 -0.256461 2 6 0 1.476474 -1.387709 0.549042 3 6 0 0.599004 -0.282215 0.967552 4 6 0 0.918958 1.071780 0.445875 5 6 0 2.096320 1.197565 -0.428060 6 6 0 2.857947 0.137599 -0.761130 7 1 0 -0.693154 -1.505796 2.151674 8 1 0 3.188835 -2.011571 -0.560518 9 1 0 1.223175 -2.378658 0.926145 10 6 0 -0.453914 -0.522732 1.773229 11 6 0 0.165319 2.151718 0.718355 12 1 0 2.318316 2.198327 -0.800140 13 1 0 3.725102 0.231467 -1.412314 14 1 0 -0.726916 2.128396 1.329906 15 1 0 -1.093837 0.250726 2.173256 16 1 0 0.373228 3.135630 0.321543 17 8 0 -2.063686 1.081602 -0.525246 18 16 0 -2.145928 -0.323247 -0.400971 19 8 0 -1.822229 -1.445399 -1.190476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870691 2.523996 1.485874 0.000000 5 C 2.436112 2.832416 2.525755 1.471654 0.000000 6 C 1.457474 2.439587 2.875310 2.467637 1.347049 7 H 4.042531 2.699937 2.137514 3.486051 4.663084 8 H 1.089530 2.133661 3.468847 3.958816 3.392594 9 H 2.130108 1.090113 2.187779 3.496960 3.922451 10 C 3.677328 2.444017 1.347442 2.487793 3.782696 11 C 4.214578 3.778272 2.484796 1.344799 2.439967 12 H 3.440608 3.922837 3.497693 2.186290 1.090528 13 H 2.183964 3.394846 3.962338 3.468924 2.134252 14 H 4.919829 4.222282 2.774961 2.146357 3.453628 15 H 4.602120 3.453844 2.145567 2.776566 4.223796 16 H 4.873457 4.661491 3.485680 2.138400 2.699452 17 O 5.140269 4.447957 3.343405 3.136771 4.162756 18 S 4.766605 3.893251 3.067440 3.472287 4.506692 19 O 4.466959 3.729704 3.445642 4.065457 4.787647 6 7 8 9 10 6 C 0.000000 7 H 4.878062 0.000000 8 H 2.183727 4.762524 0.000000 9 H 3.442517 2.436417 2.491734 0.000000 10 C 4.222255 1.080218 4.575221 2.640955 0.000000 11 C 3.673662 4.021043 5.301900 4.656881 2.940900 12 H 2.130569 5.612725 4.305632 5.012802 4.659576 13 H 1.088490 5.936420 2.458528 4.305901 5.308547 14 H 4.602927 3.726096 6.003843 4.927414 2.701766 15 H 4.923415 1.801772 5.561726 3.719878 1.080629 16 H 4.041559 5.101900 5.932904 5.612069 4.021836 17 O 5.016896 3.967226 6.095731 4.988325 3.232373 18 S 5.037942 3.166223 5.597821 4.163749 2.762219 19 O 4.959261 3.528232 5.082142 3.824336 3.392219 11 12 13 14 15 11 C 0.000000 12 H 2.635032 0.000000 13 H 4.571560 2.494462 0.000000 14 H 1.081953 3.716910 5.562245 0.000000 15 H 2.704808 4.927172 6.006568 2.090817 0.000000 16 H 1.081096 2.433120 4.761877 1.800454 3.728779 17 O 2.767698 4.530406 5.917743 2.514820 2.985444 18 S 3.566540 5.142679 5.983270 3.319651 2.839540 19 O 4.531361 5.529305 5.799480 4.508220 3.836938 16 17 18 19 16 H 0.000000 17 O 3.297670 0.000000 18 S 4.339585 1.412731 0.000000 19 O 5.300194 2.624227 1.409725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177302 0.7321149 0.6341560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5455968590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.116814832665E-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=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-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 -0.000061383 -0.000072793 -0.000155019 2 6 -0.000047136 0.000057016 -0.000089267 3 6 0.000246355 0.000188834 0.000121353 4 6 0.000444254 0.000169956 0.000193933 5 6 0.000511951 0.000043524 0.000258270 6 6 0.000228687 -0.000065492 0.000076015 7 1 0.000021736 0.000034010 0.000029006 8 1 -0.000030839 -0.000006500 -0.000026805 9 1 -0.000020911 0.000011005 -0.000019548 10 6 0.000345759 0.000346768 0.000293266 11 6 0.000586659 0.000276098 0.000239148 12 1 0.000062689 -0.000004710 0.000040923 13 1 0.000020021 -0.000014082 0.000008290 14 1 0.000046735 0.000030669 0.000012934 15 1 0.000039757 0.000036370 0.000027263 16 1 0.000066911 0.000017138 0.000037362 17 8 -0.001300082 -0.000312239 -0.000133857 18 16 -0.000982627 -0.000573827 -0.000590913 19 8 -0.000178533 -0.000161747 -0.000322354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300082 RMS 0.000303605 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007142441 at pt 95 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.04876 # 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 2.537381 -1.193568 -0.259459 2 6 0 1.475526 -1.386682 0.547001 3 6 0 0.603706 -0.278294 0.969974 4 6 0 0.927826 1.075472 0.449735 5 6 0 2.106715 1.198714 -0.422697 6 6 0 2.863056 0.136206 -0.759547 7 1 0 -0.688357 -1.497834 2.158261 8 1 0 3.182889 -2.015462 -0.567446 9 1 0 1.217915 -2.377565 0.921371 10 6 0 -0.446973 -0.515639 1.779080 11 6 0 0.177385 2.157230 0.723069 12 1 0 2.333917 2.199753 -0.790843 13 1 0 3.730780 0.228126 -1.410278 14 1 0 -0.716672 2.135021 1.331973 15 1 0 -1.084972 0.259636 2.178576 16 1 0 0.389677 3.141514 0.329644 17 8 0 -2.083531 1.077317 -0.527087 18 16 0 -2.153450 -0.327923 -0.405272 19 8 0 -1.824952 -1.447829 -1.195473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467454 1.472243 0.000000 4 C 2.870917 2.524210 1.486063 0.000000 5 C 2.436213 2.832488 2.525890 1.471770 0.000000 6 C 1.457549 2.439568 2.875363 2.467732 1.347013 7 H 4.042688 2.700166 2.137459 3.486116 4.663169 8 H 1.089517 2.133647 3.468948 3.959020 3.392644 9 H 2.130070 1.090122 2.187819 3.497150 3.922532 10 C 3.677173 2.443918 1.347187 2.487743 3.782612 11 C 4.214592 3.778290 2.484852 1.344646 2.440051 12 H 3.440697 3.922904 3.497831 2.186351 1.090518 13 H 2.183987 3.394807 3.962404 3.469034 2.134232 14 H 4.919453 4.221883 2.774623 2.146010 3.453556 15 H 4.601875 3.453773 2.145162 2.775938 4.223192 16 H 4.873665 4.661638 3.485817 2.138354 2.699761 17 O 5.155712 4.460027 3.361565 3.165826 4.193303 18 S 4.772263 3.898366 3.081505 3.492107 4.525475 19 O 4.468861 3.732708 3.457651 4.080630 4.802018 6 7 8 9 10 6 C 0.000000 7 H 4.878137 0.000000 8 H 2.183774 4.762768 0.000000 9 H 3.442530 2.436739 2.491750 0.000000 10 C 4.222064 1.080163 4.575102 2.640888 0.000000 11 C 3.673625 4.021041 5.301872 4.656865 2.940954 12 H 2.130539 5.612797 4.305659 5.012881 4.659528 13 H 1.088506 5.936512 2.458503 4.305891 5.308372 14 H 4.602626 3.725746 6.003406 4.926931 2.701599 15 H 4.922878 1.801782 5.561596 3.720038 1.080597 16 H 4.041760 5.101916 5.933061 5.612161 4.021892 17 O 5.040679 3.973539 6.107544 4.993375 3.245649 18 S 5.050372 3.175987 5.599161 4.162585 2.778254 19 O 4.967556 3.541451 5.078887 3.821580 3.408191 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571567 2.494442 0.000000 14 H 1.081940 3.717072 5.562015 0.000000 15 H 2.704239 4.926489 6.006024 2.090323 0.000000 16 H 1.081049 2.433613 4.762156 1.800473 3.728051 17 O 2.800150 4.565443 5.941999 2.538335 2.997722 18 S 3.589140 5.164713 5.995280 3.338928 2.857121 19 O 4.548253 5.546600 5.806989 4.522508 3.853208 16 17 18 19 16 H 0.000000 17 O 3.333415 0.000000 18 S 4.364011 1.412242 0.000000 19 O 5.319083 2.624875 1.409439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137722 0.7277978 0.6306609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1866081200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.118278457747E-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=2.02D-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 -0.000050169 -0.000062162 -0.000135641 2 6 -0.000053443 0.000053712 -0.000094711 3 6 0.000218534 0.000173434 0.000095240 4 6 0.000407636 0.000155785 0.000166790 5 6 0.000480836 0.000038781 0.000241672 6 6 0.000226729 -0.000059611 0.000088692 7 1 0.000017883 0.000031281 0.000023296 8 1 -0.000027788 -0.000004755 -0.000023353 9 1 -0.000020782 0.000011625 -0.000020472 10 6 0.000303186 0.000318838 0.000242711 11 6 0.000532173 0.000251298 0.000195328 12 1 0.000058494 -0.000005908 0.000038745 13 1 0.000020683 -0.000013061 0.000010763 14 1 0.000042763 0.000028452 0.000009779 15 1 0.000036565 0.000033232 0.000023963 16 1 0.000060487 0.000015011 0.000031405 17 8 -0.001190219 -0.000300343 -0.000095679 18 16 -0.000899518 -0.000532384 -0.000497545 19 8 -0.000164049 -0.000133226 -0.000300983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190219 RMS 0.000276171 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007785623 at pt 143 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.31449 # 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 2.536256 -1.195180 -0.262319 2 6 0 1.474365 -1.385623 0.544652 3 6 0 0.608284 -0.274328 0.972048 4 6 0 0.936752 1.079171 0.453371 5 6 0 2.117428 1.199855 -0.417180 6 6 0 2.868595 0.134839 -0.757548 7 1 0 -0.684029 -1.489859 2.164082 8 1 0 3.177086 -2.019284 -0.574101 9 1 0 1.212158 -2.376449 0.915995 10 6 0 -0.440309 -0.508490 1.784403 11 6 0 0.189380 2.162743 0.727268 12 1 0 2.349989 2.201132 -0.781279 13 1 0 3.737162 0.224817 -1.407450 14 1 0 -0.706468 2.141781 1.333560 15 1 0 -1.076092 0.268652 2.183735 16 1 0 0.406035 3.147307 0.337050 17 8 0 -2.103468 1.072872 -0.528484 18 16 0 -2.161012 -0.332709 -0.409236 19 8 0 -1.827699 -1.450052 -1.200593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467530 1.472325 0.000000 4 C 2.871114 2.524394 1.486228 0.000000 5 C 2.436307 2.832551 2.526001 1.471876 0.000000 6 C 1.457618 2.439550 2.875400 2.467813 1.346983 7 H 4.042832 2.700386 2.137413 3.486169 4.663221 8 H 1.089505 2.133634 3.469034 3.959194 3.392692 9 H 2.130036 1.090131 2.187858 3.497310 3.922604 10 C 3.677030 2.443833 1.346959 2.487692 3.782516 11 C 4.214588 3.778285 2.484897 1.344513 2.440140 12 H 3.440777 3.922960 3.497941 2.186411 1.090508 13 H 2.184008 3.394770 3.962453 3.469131 2.134215 14 H 4.919085 4.221491 2.774319 2.145704 3.453506 15 H 4.601634 3.453700 2.144792 2.775363 4.222613 16 H 4.873836 4.661746 3.485930 2.138312 2.700055 17 O 5.171261 4.471768 3.379370 3.194842 4.224272 18 S 4.778050 3.903139 3.095214 3.511928 4.544651 19 O 4.470953 3.735459 3.469396 4.095699 4.816613 6 7 8 9 10 6 C 0.000000 7 H 4.878186 0.000000 8 H 2.183819 4.762998 0.000000 9 H 3.442542 2.437066 2.491766 0.000000 10 C 4.221875 1.080111 4.574996 2.640843 0.000000 11 C 3.673591 4.021041 5.301821 4.656818 2.941008 12 H 2.130513 5.612827 4.305685 5.012948 4.659457 13 H 1.088521 5.936571 2.458484 4.305882 5.308194 14 H 4.602350 3.725464 6.002969 4.926448 2.701488 15 H 4.922357 1.801793 5.561460 3.720190 1.080571 16 H 4.041944 5.101920 5.933177 5.612209 4.021937 17 O 5.064956 3.978983 6.119458 4.997771 3.258258 18 S 5.063286 3.184720 5.600625 4.160695 2.793522 19 O 4.976278 3.553956 5.075863 3.818231 3.423680 11 12 13 14 15 11 C 0.000000 12 H 2.635416 0.000000 13 H 4.571579 2.494426 0.000000 14 H 1.081930 3.717256 5.561810 0.000000 15 H 2.703755 4.925831 6.005492 2.089984 0.000000 16 H 1.081007 2.434104 4.762419 1.800493 3.727411 17 O 2.832292 4.601103 5.966970 2.561519 3.009718 18 S 3.611545 5.187281 6.007971 3.357996 2.874402 19 O 4.564815 5.564174 5.815122 4.536557 3.869435 16 17 18 19 16 H 0.000000 17 O 3.368981 0.000000 18 S 4.388300 1.411804 0.000000 19 O 5.337567 2.625438 1.409183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102415 0.7235093 0.6271289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8350285948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.119611771441E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 -0.000039983 -0.000052478 -0.000118509 2 6 -0.000057592 0.000050606 -0.000098479 3 6 0.000193684 0.000158885 0.000072701 4 6 0.000373595 0.000142455 0.000142601 5 6 0.000451001 0.000034537 0.000226511 6 6 0.000223374 -0.000054614 0.000098739 7 1 0.000014669 0.000028814 0.000018494 8 1 -0.000024935 -0.000003192 -0.000020332 9 1 -0.000020341 0.000012335 -0.000021159 10 6 0.000265998 0.000292624 0.000199466 11 6 0.000481643 0.000228236 0.000156635 12 1 0.000054441 -0.000007024 0.000036776 13 1 0.000020957 -0.000012194 0.000012836 14 1 0.000038956 0.000026243 0.000006648 15 1 0.000033641 0.000030185 0.000020887 16 1 0.000054606 0.000013037 0.000026317 17 8 -0.001088408 -0.000288008 -0.000062059 18 16 -0.000823898 -0.000491899 -0.000418550 19 8 -0.000151408 -0.000108549 -0.000279523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088408 RMS 0.000251413 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008568485 at pt 143 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.58022 # 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 2.535266 -1.196735 -0.265040 2 6 0 1.473008 -1.384533 0.541998 3 6 0 0.612734 -0.270328 0.973774 4 6 0 0.945720 1.082867 0.456776 5 6 0 2.128450 1.200985 -0.411498 6 6 0 2.874562 0.133499 -0.755129 7 1 0 -0.680141 -1.481884 2.169171 8 1 0 3.171449 -2.023027 -0.580487 9 1 0 1.205934 -2.375306 0.910025 10 6 0 -0.433911 -0.501305 1.789209 11 6 0 0.201265 2.168238 0.730924 12 1 0 2.366519 2.202465 -0.771426 13 1 0 3.744244 0.221544 -1.403827 14 1 0 -0.696391 2.148629 1.334566 15 1 0 -1.067218 0.277744 2.188704 16 1 0 0.422271 3.152998 0.343763 17 8 0 -2.123460 1.068280 -0.529412 18 16 0 -2.168616 -0.337587 -0.412881 19 8 0 -1.830479 -1.452070 -1.205815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472398 0.000000 4 C 2.871282 2.524552 1.486372 0.000000 5 C 2.436393 2.832607 2.526091 1.471972 0.000000 6 C 1.457680 2.439531 2.875421 2.467883 1.346956 7 H 4.042962 2.700596 2.137374 3.486211 4.663242 8 H 1.089493 2.133624 3.469108 3.959340 3.392737 9 H 2.130007 1.090139 2.187895 3.497443 3.922667 10 C 3.676897 2.443761 1.346755 2.487641 3.782406 11 C 4.214563 3.778254 2.484931 1.344395 2.440235 12 H 3.440852 3.923009 3.498026 2.186470 1.090498 13 H 2.184028 3.394736 3.962484 3.469216 2.134201 14 H 4.918720 4.221101 2.774046 2.145435 3.453476 15 H 4.601395 3.453629 2.144452 2.774836 4.222051 16 H 4.873969 4.661817 3.486022 2.138273 2.700337 17 O 5.186899 4.483168 3.396791 3.223763 4.255614 18 S 4.783983 3.907597 3.108575 3.531725 4.564206 19 O 4.473252 3.737972 3.480863 4.110644 4.831434 6 7 8 9 10 6 C 0.000000 7 H 4.878207 0.000000 8 H 2.183861 4.763214 0.000000 9 H 3.442551 2.437403 2.491782 0.000000 10 C 4.221685 1.080063 4.574901 2.640821 0.000000 11 C 3.673558 4.021047 5.301744 4.656740 2.941067 12 H 2.130491 5.612814 4.305712 5.013005 4.659359 13 H 1.088535 5.936595 2.458471 4.305875 5.308010 14 H 4.602095 3.725246 6.002527 4.925958 2.701434 15 H 4.921848 1.801805 5.561319 3.720338 1.080551 16 H 4.042112 5.101917 5.933251 5.612213 4.021976 17 O 5.089694 3.983573 6.131464 5.001513 3.270195 18 S 5.076681 3.192485 5.602240 4.158120 2.808061 19 O 4.985434 3.565767 5.073097 3.814309 3.438681 11 12 13 14 15 11 C 0.000000 12 H 2.635631 0.000000 13 H 4.571595 2.494415 0.000000 14 H 1.081922 3.717461 5.561627 0.000000 15 H 2.703357 4.925187 6.004965 2.089802 0.000000 16 H 1.080967 2.434597 4.762668 1.800514 3.726858 17 O 2.864036 4.637333 5.992622 2.584201 3.021382 18 S 3.633701 5.210361 6.021338 3.376728 2.891359 19 O 4.581000 5.582034 5.823893 4.550244 3.885561 16 17 18 19 16 H 0.000000 17 O 3.404296 0.000000 18 S 4.412413 1.411411 0.000000 19 O 5.355626 2.625932 1.408954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071414 0.7192512 0.6235648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4911525213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.120827075793E-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=2.05D-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=1.81D-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 -0.000030846 -0.000043672 -0.000103458 2 6 -0.000059790 0.000047670 -0.000100789 3 6 0.000171639 0.000145171 0.000053456 4 6 0.000342027 0.000129913 0.000121083 5 6 0.000422531 0.000030744 0.000212817 6 6 0.000218795 -0.000050332 0.000106522 7 1 0.000012000 0.000026571 0.000014463 8 1 -0.000022300 -0.000001782 -0.000017709 9 1 -0.000019626 0.000013110 -0.000021635 10 6 0.000233558 0.000267995 0.000162586 11 6 0.000434473 0.000206675 0.000122111 12 1 0.000050536 -0.000008093 0.000035042 13 1 0.000020887 -0.000011459 0.000014573 14 1 0.000035327 0.000024055 0.000003550 15 1 0.000030962 0.000027250 0.000018053 16 1 0.000049166 0.000011207 0.000021918 17 8 -0.000993748 -0.000275285 -0.000032539 18 16 -0.000755172 -0.000452710 -0.000351661 19 8 -0.000140417 -0.000087031 -0.000258383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993748 RMS 0.000228992 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009517272 at pt 143 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.84595 # 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 2.534424 -1.198230 -0.267626 2 6 0 1.471475 -1.383413 0.539045 3 6 0 0.617057 -0.266306 0.975153 4 6 0 0.954711 1.086552 0.459944 5 6 0 2.139778 1.202105 -0.405635 6 6 0 2.880956 0.132190 -0.752287 7 1 0 -0.676660 -1.473924 2.173563 8 1 0 3.165997 -2.026682 -0.586616 9 1 0 1.199279 -2.374130 0.903473 10 6 0 -0.427763 -0.494101 1.793514 11 6 0 0.212996 2.173692 0.733996 12 1 0 2.383501 2.203754 -0.761252 13 1 0 3.752025 0.218310 -1.399404 14 1 0 -0.686535 2.155515 1.334877 15 1 0 -1.058366 0.286886 2.193461 16 1 0 0.438344 3.158577 0.349767 17 8 0 -2.143468 1.063553 -0.529847 18 16 0 -2.176265 -0.342539 -0.416221 19 8 0 -1.833305 -1.453883 -1.211118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467646 1.472462 0.000000 4 C 2.871426 2.524684 1.486498 0.000000 5 C 2.436473 2.832658 2.526160 1.472061 0.000000 6 C 1.457737 2.439514 2.875428 2.467941 1.346934 7 H 4.043077 2.700801 2.137342 3.486245 4.663231 8 H 1.089482 2.133616 3.469170 3.959458 3.392779 9 H 2.129983 1.090147 2.187931 3.497550 3.922724 10 C 3.676771 2.443700 1.346572 2.487591 3.782280 11 C 4.214515 3.778196 2.484958 1.344291 2.440334 12 H 3.440922 3.923051 3.498089 2.186527 1.090488 13 H 2.184046 3.394703 3.962498 3.469292 2.134190 14 H 4.918353 4.220706 2.773800 2.145198 3.453464 15 H 4.601158 3.453560 2.144141 2.774352 4.221499 16 H 4.874063 4.661850 3.486096 2.138237 2.700610 17 O 5.202605 4.494217 3.413803 3.252526 4.287287 18 S 4.790082 3.911772 3.121599 3.551475 4.584132 19 O 4.475779 3.740268 3.492047 4.125444 4.846490 6 7 8 9 10 6 C 0.000000 7 H 4.878200 0.000000 8 H 2.183901 4.763417 0.000000 9 H 3.442560 2.437754 2.491800 0.000000 10 C 4.221489 1.080018 4.574815 2.640823 0.000000 11 C 3.673524 4.021063 5.301639 4.656626 2.941135 12 H 2.130474 5.612757 4.305739 5.013055 4.659234 13 H 1.088548 5.936581 2.458463 4.305868 5.307813 14 H 4.601857 3.725093 6.002075 4.925453 2.701440 15 H 4.921344 1.801817 5.561175 3.720488 1.080536 16 H 4.042263 5.101914 5.933280 5.612170 4.022015 17 O 5.114856 3.987323 6.143549 5.004601 3.281454 18 S 5.090559 3.199348 5.604029 4.154907 2.821908 19 O 4.995038 3.576911 5.070614 3.809844 3.453194 11 12 13 14 15 11 C 0.000000 12 H 2.635861 0.000000 13 H 4.571612 2.494410 0.000000 14 H 1.081917 3.717688 5.561462 0.000000 15 H 2.703043 4.924547 6.004435 2.089785 0.000000 16 H 1.080931 2.435095 4.762903 1.800535 3.726387 17 O 2.895277 4.674084 6.018920 2.606191 3.032667 18 S 3.655542 5.233940 6.035380 3.394983 2.907975 19 O 4.596751 5.600191 5.833317 4.563433 3.901534 16 17 18 19 16 H 0.000000 17 O 3.439273 0.000000 18 S 4.436297 1.411057 0.000000 19 O 5.373224 2.626369 1.408747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044762 0.7150239 0.6199735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1552468263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 -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) = -0.121935155108E-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=1.45D-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 -0.000022687 -0.000035633 -0.000090273 2 6 -0.000060313 0.000044875 -0.000101901 3 6 0.000152152 0.000132225 0.000037114 4 6 0.000312753 0.000118115 0.000101908 5 6 0.000395438 0.000027372 0.000200540 6 6 0.000213237 -0.000046666 0.000112446 7 1 0.000009803 0.000024517 0.000011097 8 1 -0.000019880 -0.000000500 -0.000015437 9 1 -0.000018679 0.000013935 -0.000021937 10 6 0.000205321 0.000244851 0.000131256 11 6 0.000390251 0.000186436 0.000091018 12 1 0.000046778 -0.000009138 0.000033546 13 1 0.000020518 -0.000010838 0.000016043 14 1 0.000031895 0.000021905 0.000000485 15 1 0.000028509 0.000024440 0.000015471 16 1 0.000044090 0.000009509 0.000018065 17 8 -0.000905544 -0.000262225 -0.000006668 18 16 -0.000692741 -0.000415053 -0.000294882 19 8 -0.000130900 -0.000068126 -0.000237892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905544 RMS 0.000208626 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010657136 at pt 143 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.11168 # 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 2.533742 -1.199664 -0.270081 2 6 0 1.469785 -1.382263 0.535797 3 6 0 0.621258 -0.262275 0.976189 4 6 0 0.963707 1.090215 0.462864 5 6 0 2.151412 1.203214 -0.399570 6 6 0 2.887779 0.130912 -0.749015 7 1 0 -0.673549 -1.465995 2.177294 8 1 0 3.160748 -2.030241 -0.592501 9 1 0 1.192226 -2.372920 0.896344 10 6 0 -0.421848 -0.486900 1.797335 11 6 0 0.224519 2.179081 0.736434 12 1 0 2.400936 2.205001 -0.750714 13 1 0 3.760504 0.215120 -1.394170 14 1 0 -0.677001 2.162384 1.334364 15 1 0 -1.049546 0.296045 2.197991 16 1 0 0.454202 3.164023 0.355028 17 8 0 -2.163449 1.058708 -0.529764 18 16 0 -2.183966 -0.347546 -0.419271 19 8 0 -1.836191 -1.455489 -1.216489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467687 1.472520 0.000000 4 C 2.871544 2.524793 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472144 0.000000 6 C 1.457791 2.439497 2.875421 2.467989 1.346914 7 H 4.043178 2.701001 2.137315 3.486270 4.663186 8 H 1.089472 2.133609 3.469222 3.959549 3.392817 9 H 2.129963 1.090154 2.187967 3.497632 3.922775 10 C 3.676649 2.443651 1.346405 2.487542 3.782135 11 C 4.214439 3.778110 2.484976 1.344198 2.440439 12 H 3.440987 3.923087 3.498128 2.186584 1.090478 13 H 2.184065 3.394672 3.962496 3.469358 2.134182 14 H 4.917975 4.220299 2.773579 2.144990 3.453471 15 H 4.600921 3.453497 2.143854 2.773907 4.220950 16 H 4.874117 4.661846 3.486155 2.138202 2.700873 17 O 5.218360 4.504903 3.430377 3.281068 4.319243 18 S 4.796366 3.915698 3.134304 3.571157 4.604427 19 O 4.478554 3.742371 3.502948 4.140079 4.861793 6 7 8 9 10 6 C 0.000000 7 H 4.878161 0.000000 8 H 2.183939 4.763609 0.000000 9 H 3.442569 2.438127 2.491820 0.000000 10 C 4.221282 1.079976 4.574736 2.640851 0.000000 11 C 3.673488 4.021092 5.301500 4.656473 2.941217 12 H 2.130461 5.612655 4.305766 5.013097 4.659077 13 H 1.088561 5.936525 2.458461 4.305864 5.307599 14 H 4.601631 3.725007 6.001602 4.924922 2.701509 15 H 4.920838 1.801829 5.561028 3.720646 1.080525 16 H 4.042397 5.101916 5.933261 5.612081 4.022059 17 O 5.140407 3.990249 6.155698 5.007036 3.292031 18 S 5.104924 3.205377 5.606018 4.151103 2.835106 19 O 5.005106 3.587424 5.068441 3.804872 3.467228 11 12 13 14 15 11 C 0.000000 12 H 2.636109 0.000000 13 H 4.571631 2.494411 0.000000 14 H 1.081914 3.717938 5.561312 0.000000 15 H 2.702816 4.923901 6.003895 2.089943 0.000000 16 H 1.080896 2.435603 4.763125 1.800556 3.725999 17 O 2.925899 4.711307 6.045830 2.627280 3.043531 18 S 3.676996 5.258011 6.050103 3.412613 2.924241 19 O 4.611998 5.618663 5.843415 4.575978 3.917315 16 17 18 19 16 H 0.000000 17 O 3.473803 0.000000 18 S 4.459887 1.410737 0.000000 19 O 5.390311 2.626761 1.408560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022522 0.7108276 0.6163597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8275780548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.122945580649E-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=2.08D-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 -0.000015391 -0.000028269 -0.000078696 2 6 -0.000059441 0.000042173 -0.000102103 3 6 0.000134945 0.000119996 0.000023284 4 6 0.000285600 0.000107048 0.000084737 5 6 0.000369670 0.000024388 0.000189595 6 6 0.000206981 -0.000043520 0.000116919 7 1 0.000008011 0.000022625 0.000008298 8 1 -0.000017655 0.000000672 -0.000013469 9 1 -0.000017546 0.000014797 -0.000022111 10 6 0.000180816 0.000223096 0.000104751 11 6 0.000348678 0.000167371 0.000062772 12 1 0.000043153 -0.000010187 0.000032273 13 1 0.000019891 -0.000010322 0.000017314 14 1 0.000028695 0.000019800 -0.000002550 15 1 0.000026275 0.000021769 0.000013145 16 1 0.000039333 0.000007940 0.000014656 17 8 -0.000823298 -0.000248887 0.000015971 18 16 -0.000636013 -0.000379105 -0.000246516 19 8 -0.000122703 -0.000051385 -0.000218271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823298 RMS 0.000190088 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012020779 at pt 191 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.37741 # 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 2.533233 -1.201033 -0.272408 2 6 0 1.467961 -1.381087 0.532253 3 6 0 0.625340 -0.258250 0.976884 4 6 0 0.972688 1.093841 0.465527 5 6 0 2.163352 1.204311 -0.393279 6 6 0 2.895037 0.129670 -0.745299 7 1 0 -0.670766 -1.458114 2.180402 8 1 0 3.155724 -2.033694 -0.598156 9 1 0 1.184811 -2.371675 0.888638 10 6 0 -0.416146 -0.479723 1.800690 11 6 0 0.235773 2.184375 0.738176 12 1 0 2.418822 2.206211 -0.739764 13 1 0 3.769690 0.211984 -1.388102 14 1 0 -0.667901 2.169181 1.332886 15 1 0 -1.040764 0.305192 2.202285 16 1 0 0.469778 3.169317 0.359497 17 8 0 -2.183356 1.053762 -0.529133 18 16 0 -2.191725 -0.352590 -0.422041 19 8 0 -1.839152 -1.456879 -1.221914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467717 1.472572 0.000000 4 C 2.871637 2.524879 1.486704 0.000000 5 C 2.436617 2.832748 2.526245 1.472220 0.000000 6 C 1.457841 2.439482 2.875399 2.468025 1.346898 7 H 4.043263 2.701199 2.137292 3.486289 4.663107 8 H 1.089463 2.133604 3.469264 3.959613 3.392853 9 H 2.129947 1.090160 2.188004 3.497688 3.922822 10 C 3.676529 2.443614 1.346254 2.487494 3.781968 11 C 4.214332 3.777990 2.484987 1.344115 2.440549 12 H 3.441050 3.923120 3.498146 2.186640 1.090467 13 H 2.184083 3.394643 3.962476 3.469414 2.134177 14 H 4.917578 4.219872 2.773379 2.144808 3.453493 15 H 4.600682 3.453439 2.143589 2.773497 4.220394 16 H 4.874127 4.661801 3.486199 2.138168 2.701132 17 O 5.234140 4.515212 3.446482 3.309316 4.351436 18 S 4.802862 3.919411 3.146704 3.590746 4.625091 19 O 4.481604 3.744308 3.513566 4.154525 4.877357 6 7 8 9 10 6 C 0.000000 7 H 4.878087 0.000000 8 H 2.183976 4.763790 0.000000 9 H 3.442579 2.438527 2.491843 0.000000 10 C 4.221061 1.079936 4.574663 2.640907 0.000000 11 C 3.673444 4.021138 5.301320 4.656276 2.941318 12 H 2.130453 5.612504 4.305794 5.013134 4.658883 13 H 1.088573 5.936421 2.458463 4.305861 5.307361 14 H 4.601411 3.724992 6.001099 4.924355 2.701650 15 H 4.920324 1.801839 5.560878 3.720815 1.080516 16 H 4.042512 5.101927 5.933188 5.611939 4.022113 17 O 5.166309 3.992372 6.167894 5.008816 3.301921 18 S 5.119787 3.210640 5.608238 4.146755 2.847696 19 O 5.015660 3.597345 5.066614 3.799426 3.480793 11 12 13 14 15 11 C 0.000000 12 H 2.636378 0.000000 13 H 4.571647 2.494419 0.000000 14 H 1.081913 3.718213 5.561170 0.000000 15 H 2.702682 4.923237 6.003335 2.090297 0.000000 16 H 1.080865 2.436128 4.763333 1.800576 3.725698 17 O 2.955765 4.748953 6.073317 2.647241 3.053936 18 S 3.697978 5.282571 6.065517 3.429452 2.940149 19 O 4.626662 5.637468 5.854216 4.587718 3.932870 16 17 18 19 16 H 0.000000 17 O 3.507758 0.000000 18 S 4.483106 1.410448 0.000000 19 O 5.406822 2.627116 1.408389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004786 0.7066622 0.6127281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5084456019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.123866995445E-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=2.09D-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=6.01D-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= 32 RMS=6.15D-08 Max=6.88D-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 -0.000008827 -0.000021488 -0.000068478 2 6 -0.000057436 0.000039531 -0.000101668 3 6 0.000119760 0.000108435 0.000011613 4 6 0.000260386 0.000096732 0.000069259 5 6 0.000345165 0.000021779 0.000179889 6 6 0.000200303 -0.000040847 0.000120303 7 1 0.000006573 0.000020871 0.000005991 8 1 -0.000015609 0.000001744 -0.000011770 9 1 -0.000016264 0.000015693 -0.000022200 10 6 0.000159622 0.000202667 0.000082412 11 6 0.000309556 0.000149334 0.000036910 12 1 0.000039645 -0.000011253 0.000031216 13 1 0.000019046 -0.000009900 0.000018455 14 1 0.000025781 0.000017750 -0.000005555 15 1 0.000024246 0.000019238 0.000011066 16 1 0.000034859 0.000006497 0.000011610 17 8 -0.000746663 -0.000235322 0.000035766 18 16 -0.000584440 -0.000345024 -0.000205161 19 8 -0.000115702 -0.000036436 -0.000199659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746663 RMS 0.000173204 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013642580 at pt 191 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.64314 # 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 2.532918 -1.202334 -0.274609 2 6 0 1.466022 -1.379888 0.528412 3 6 0 0.629307 -0.254246 0.977237 4 6 0 0.981631 1.097417 0.467915 5 6 0 2.175596 1.205398 -0.386736 6 6 0 2.902738 0.128470 -0.741119 7 1 0 -0.668266 -1.450304 2.182925 8 1 0 3.150950 -2.037029 -0.603592 9 1 0 1.177067 -2.370397 0.880346 10 6 0 -0.410637 -0.472594 1.803596 11 6 0 0.246688 2.189543 0.739147 12 1 0 2.437160 2.207386 -0.728350 13 1 0 3.779600 0.208913 -1.381164 14 1 0 -0.659350 2.175847 1.330290 15 1 0 -1.032019 0.314290 2.206339 16 1 0 0.484997 3.174432 0.363108 17 8 0 -2.203139 1.048735 -0.527924 18 16 0 -2.199549 -0.357652 -0.424535 19 8 0 -1.842209 -1.458043 -1.227385 --------------------------------------------------------------------- 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 2.871705 2.524943 1.486787 0.000000 5 C 2.436683 2.832789 2.526261 1.472291 0.000000 6 C 1.457888 2.439469 2.875363 2.468050 1.346883 7 H 4.043333 2.701399 2.137272 3.486303 4.662988 8 H 1.089454 2.133600 3.469296 3.959649 3.392885 9 H 2.129935 1.090165 2.188041 3.497718 3.922864 10 C 3.676407 2.443589 1.346116 2.487447 3.781774 11 C 4.214187 3.777833 2.484992 1.344041 2.440664 12 H 3.441110 3.923148 3.498141 2.186696 1.090456 13 H 2.184101 3.394615 3.962438 3.469461 2.134173 14 H 4.917151 4.219415 2.773199 2.144649 3.453530 15 H 4.600437 3.453387 2.143345 2.773119 4.219822 16 H 4.874089 4.661713 3.486232 2.138135 2.701387 17 O 5.249925 4.525130 3.462083 3.337189 4.383811 18 S 4.809596 3.922944 3.158811 3.610209 4.646123 19 O 4.484964 3.746108 3.523901 4.168752 4.893196 6 7 8 9 10 6 C 0.000000 7 H 4.877974 0.000000 8 H 2.184012 4.763962 0.000000 9 H 3.442590 2.438962 2.491871 0.000000 10 C 4.220819 1.079898 4.574594 2.640994 0.000000 11 C 3.673392 4.021209 5.301093 4.656027 2.941445 12 H 2.130449 5.612297 4.305823 5.013166 4.658646 13 H 1.088584 5.936265 2.458470 4.305861 5.307092 14 H 4.601191 3.725055 6.000550 4.923739 2.701872 15 H 4.919791 1.801848 5.560723 3.721003 1.080511 16 H 4.042608 5.101954 5.933055 5.611740 4.022184 17 O 5.192526 3.993711 6.180123 5.009938 3.311116 18 S 5.135161 3.215208 5.610723 4.141907 2.859718 19 O 5.026729 3.606718 5.065173 3.793540 3.493902 11 12 13 14 15 11 C 0.000000 12 H 2.636670 0.000000 13 H 4.571660 2.494435 0.000000 14 H 1.081916 3.718516 5.561033 0.000000 15 H 2.702649 4.922540 6.002745 2.090869 0.000000 16 H 1.080835 2.436678 4.763528 1.800595 3.725486 17 O 2.984722 4.786963 6.101351 2.665826 3.063841 18 S 3.718392 5.307616 6.081641 3.445322 2.955695 19 O 4.640649 5.656624 5.865759 4.598479 3.948168 16 17 18 19 16 H 0.000000 17 O 3.540989 0.000000 18 S 4.505862 1.410187 0.000000 19 O 5.422673 2.627442 1.408232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991684 0.7025281 0.6090841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1982182348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.124707361305E-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 -0.000002882 -0.000015213 -0.000059400 2 6 -0.000054513 0.000036910 -0.000100837 3 6 0.000106336 0.000097493 0.000001744 4 6 0.000236969 0.000087233 0.000055209 5 6 0.000321856 0.000019552 0.000171365 6 6 0.000193436 -0.000038621 0.000122892 7 1 0.000005434 0.000019234 0.000004105 8 1 -0.000013706 0.000002726 -0.000010290 9 1 -0.000014865 0.000016627 -0.000022245 10 6 0.000141373 0.000183506 0.000063671 11 6 0.000272777 0.000132188 0.000013081 12 1 0.000036236 -0.000012348 0.000030363 13 1 0.000018007 -0.000009573 0.000019529 14 1 0.000023211 0.000015753 -0.000008549 15 1 0.000022415 0.000016856 0.000009221 16 1 0.000030646 0.000005175 0.000008866 17 8 -0.000675403 -0.000221588 0.000053066 18 16 -0.000537536 -0.000312923 -0.000169645 19 8 -0.000109791 -0.000022987 -0.000182145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675403 RMS 0.000157846 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 = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015572162 at pt 191 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.90886 # 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 2.532817 -1.203562 -0.276682 2 6 0 1.463992 -1.378673 0.524269 3 6 0 0.633161 -0.250283 0.977245 4 6 0 0.990508 1.100926 0.470008 5 6 0 2.188143 1.206472 -0.379914 6 6 0 2.910897 0.127319 -0.736448 7 1 0 -0.666003 -1.442591 2.184900 8 1 0 3.146460 -2.040233 -0.608815 9 1 0 1.169027 -2.369092 0.871454 10 6 0 -0.405297 -0.465543 1.806072 11 6 0 0.257187 2.194547 0.739261 12 1 0 2.455941 2.208529 -0.716419 13 1 0 3.790254 0.205922 -1.373307 14 1 0 -0.651474 2.182315 1.326410 15 1 0 -1.023309 0.323302 2.210152 16 1 0 0.499764 3.179336 0.365780 17 8 0 -2.222739 1.043651 -0.526101 18 16 0 -2.207443 -0.362711 -0.426757 19 8 0 -1.845381 -1.458964 -1.232890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467745 1.472661 0.000000 4 C 2.871746 2.524984 1.486860 0.000000 5 C 2.436744 2.832829 2.526259 1.472357 0.000000 6 C 1.457934 2.439458 2.875310 2.468064 1.346871 7 H 4.043386 2.701603 2.137254 3.486310 4.662827 8 H 1.089445 2.133598 3.469320 3.959655 3.392914 9 H 2.129929 1.090170 2.188080 3.497721 3.922904 10 C 3.676282 2.443577 1.345989 2.487401 3.781547 11 C 4.213997 3.777632 2.484992 1.343973 2.440785 12 H 3.441169 3.923174 3.498111 2.186753 1.090445 13 H 2.184119 3.394588 3.962379 3.469498 2.134172 14 H 4.916683 4.218917 2.773037 2.144512 3.453582 15 H 4.600183 3.453344 2.143117 2.772770 4.219224 16 H 4.873997 4.661577 3.486255 2.138102 2.701642 17 O 5.265690 4.534635 3.477137 3.364591 4.416306 18 S 4.816598 3.926330 3.170630 3.629505 4.667516 19 O 4.488673 3.747800 3.533947 4.182722 4.909321 6 7 8 9 10 6 C 0.000000 7 H 4.877817 0.000000 8 H 2.184047 4.764125 0.000000 9 H 3.442604 2.439442 2.491904 0.000000 10 C 4.220549 1.079862 4.574528 2.641118 0.000000 11 C 3.673326 4.021309 5.300808 4.655719 2.941606 12 H 2.130451 5.612029 4.305854 5.013193 4.658359 13 H 1.088594 5.936047 2.458481 4.305865 5.306784 14 H 4.600965 3.725206 5.999942 4.923059 2.702189 15 H 4.919231 1.801856 5.560561 3.721214 1.080507 16 H 4.042681 5.102002 5.932852 5.611476 4.022278 17 O 5.219016 3.994290 6.192373 5.010395 3.319607 18 S 5.151062 3.219151 5.613511 4.136601 2.871207 19 O 5.038346 3.615589 5.064170 3.787249 3.506567 11 12 13 14 15 11 C 0.000000 12 H 2.636991 0.000000 13 H 4.571666 2.494459 0.000000 14 H 1.081923 3.718853 5.560894 0.000000 15 H 2.702729 4.921796 6.002111 2.091695 0.000000 16 H 1.080806 2.437262 4.763710 1.800614 3.725371 17 O 3.012596 4.825269 6.129897 2.682764 3.073209 18 S 3.738123 5.333135 6.098497 3.460027 2.970871 19 O 4.653849 5.676146 5.878090 4.608074 3.963182 16 17 18 19 16 H 0.000000 17 O 3.573322 0.000000 18 S 4.528044 1.409949 0.000000 19 O 5.437765 2.627743 1.408088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983383 0.6984265 0.6054338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8973711025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.125474161897E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=6.78D-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 0.000002542 -0.000009382 -0.000051259 2 6 -0.000050845 0.000034304 -0.000099808 3 6 0.000094480 0.000087159 -0.000006604 4 6 0.000215209 0.000078645 0.000042381 5 6 0.000299656 0.000017704 0.000163950 6 6 0.000186614 -0.000036825 0.000124962 7 1 0.000004551 0.000017694 0.000002579 8 1 -0.000011933 0.000003615 -0.000009009 9 1 -0.000013375 0.000017600 -0.000022286 10 6 0.000125726 0.000165570 0.000048003 11 6 0.000238287 0.000115777 -0.000009018 12 1 0.000032912 -0.000013477 0.000029708 13 1 0.000016788 -0.000009332 0.000020590 14 1 0.000021054 0.000013803 -0.000011552 15 1 0.000020768 0.000014624 0.000007593 16 1 0.000026681 0.000003973 0.000006374 17 8 -0.000609347 -0.000207745 0.000068186 18 16 -0.000494906 -0.000282877 -0.000138996 19 8 -0.000104861 -0.000010828 -0.000165797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609347 RMS 0.000143918 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017871514 at pt 287 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.17457 # 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 2.532957 -1.204711 -0.278621 2 6 0 1.461893 -1.377451 0.519814 3 6 0 0.636904 -0.246385 0.976902 4 6 0 0.999282 1.104346 0.471779 5 6 0 2.200982 1.207535 -0.372785 6 6 0 2.919525 0.126226 -0.731256 7 1 0 -0.663925 -1.435009 2.186364 8 1 0 3.142296 -2.043290 -0.613826 9 1 0 1.160729 -2.367767 0.861942 10 6 0 -0.400105 -0.458604 1.808132 11 6 0 0.267177 2.199344 0.738419 12 1 0 2.475153 2.209645 -0.703917 13 1 0 3.801678 0.203032 -1.364473 14 1 0 -0.644408 2.188512 1.321066 15 1 0 -1.014631 0.332182 2.213726 16 1 0 0.513974 3.183992 0.367414 17 8 0 -2.242091 1.038539 -0.523626 18 16 0 -2.215408 -0.367741 -0.428703 19 8 0 -1.848690 -1.459625 -1.238420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467741 1.472701 0.000000 4 C 2.871759 2.525002 1.486923 0.000000 5 C 2.436802 2.832868 2.526238 1.472420 0.000000 6 C 1.457980 2.439449 2.875239 2.468065 1.346861 7 H 4.043420 2.701815 2.137237 3.486313 4.662615 8 H 1.089436 2.133597 3.469333 3.959628 3.392938 9 H 2.129928 1.090173 2.188120 3.497693 3.922940 10 C 3.676149 2.443580 1.345871 2.487355 3.781280 11 C 4.213754 3.777380 2.484987 1.343911 2.440915 12 H 3.441227 3.923197 3.498056 2.186811 1.090433 13 H 2.184139 3.394563 3.962298 3.469525 2.134173 14 H 4.916159 4.218365 2.772893 2.144394 3.453650 15 H 4.599915 3.453311 2.142905 2.772447 4.218584 16 H 4.873845 4.661388 3.486269 2.138070 2.701902 17 O 5.281410 4.543708 3.491594 3.391411 4.448845 18 S 4.823901 3.929598 3.182159 3.648581 4.689256 19 O 4.492775 3.749413 3.543696 4.196388 4.925739 6 7 8 9 10 6 C 0.000000 7 H 4.877610 0.000000 8 H 2.184082 4.764282 0.000000 9 H 3.442622 2.439978 2.491944 0.000000 10 C 4.220245 1.079827 4.574463 2.641284 0.000000 11 C 3.673243 4.021445 5.300454 4.655341 2.941809 12 H 2.130458 5.611688 4.305886 5.013215 4.658010 13 H 1.088603 5.935758 2.458498 4.305873 5.306427 14 H 4.600725 3.725456 5.999257 4.922296 2.702617 15 H 4.918630 1.801862 5.560392 3.721456 1.080505 16 H 4.042732 5.102077 5.932569 5.611138 4.022401 17 O 5.245733 3.994133 6.204630 5.010181 3.327379 18 S 5.167503 3.222535 5.616647 4.130880 2.882189 19 O 5.050546 3.624006 5.063667 3.780588 3.518796 11 12 13 14 15 11 C 0.000000 12 H 2.637346 0.000000 13 H 4.571664 2.494494 0.000000 14 H 1.081935 3.719229 5.560749 0.000000 15 H 2.702935 4.920986 6.001418 2.092813 0.000000 16 H 1.080779 2.437893 4.763879 1.800634 3.725361 17 O 3.039186 4.863783 6.158916 2.697762 3.081995 18 S 3.757037 5.359107 6.116107 3.473351 2.985663 19 O 4.666138 5.696038 5.891262 4.616294 3.977881 16 17 18 19 16 H 0.000000 17 O 3.604555 0.000000 18 S 4.549521 1.409733 0.000000 19 O 5.451978 2.628026 1.407954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980092 0.6943599 0.6017847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6065233676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.126174559143E-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=1.91D-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 0.000007507 -0.000003941 -0.000043880 2 6 -0.000046556 0.000031684 -0.000098779 3 6 0.000083989 0.000077423 -0.000013681 4 6 0.000194994 0.000071099 0.000030588 5 6 0.000278506 0.000016269 0.000157644 6 6 0.000179996 -0.000035453 0.000126702 7 1 0.000003880 0.000016235 0.000001360 8 1 -0.000010260 0.000004411 -0.000007889 9 1 -0.000011803 0.000018615 -0.000022340 10 6 0.000112379 0.000148827 0.000034951 11 6 0.000206084 0.000099935 -0.000029617 12 1 0.000029655 -0.000014639 0.000029238 13 1 0.000015385 -0.000009186 0.000021691 14 1 0.000019388 0.000011884 -0.000014598 15 1 0.000019296 0.000012546 0.000006162 16 1 0.000022959 0.000002888 0.000004094 17 8 -0.000548360 -0.000193893 0.000081424 18 16 -0.000456200 -0.000254955 -0.000112450 19 8 -0.000100838 0.000000253 -0.000150621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548360 RMS 0.000131355 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020620727 at pt 287 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.44028 # 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 2.533370 -1.205775 -0.280418 2 6 0 1.459751 -1.376232 0.515042 3 6 0 0.640533 -0.242578 0.976199 4 6 0 1.007913 1.107653 0.473197 5 6 0 2.214099 1.208584 -0.365326 6 6 0 2.928637 0.125201 -0.725506 7 1 0 -0.661981 -1.427596 2.187354 8 1 0 3.138508 -2.046179 -0.618617 9 1 0 1.152213 -2.366435 0.851791 10 6 0 -0.395041 -0.451818 1.809793 11 6 0 0.276560 2.203887 0.736515 12 1 0 2.494765 2.210737 -0.690795 13 1 0 3.813897 0.200266 -1.354595 14 1 0 -0.638291 2.194360 1.314075 15 1 0 -1.005985 0.340877 2.217062 16 1 0 0.527504 3.188356 0.367901 17 8 0 -2.261118 1.033434 -0.520462 18 16 0 -2.223442 -0.372716 -0.430367 19 8 0 -1.852157 -1.460001 -1.243965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467724 1.472737 0.000000 4 C 2.871742 2.524994 1.486978 0.000000 5 C 2.436857 2.832907 2.526197 1.472479 0.000000 6 C 1.458025 2.439444 2.875148 2.468052 1.346852 7 H 4.043435 2.702039 2.137220 3.486312 4.662345 8 H 1.089427 2.133597 3.469336 3.959564 3.392958 9 H 2.129934 1.090174 2.188164 3.497634 3.922975 10 C 3.676006 2.443599 1.345761 2.487311 3.780964 11 C 4.213447 3.777069 2.484978 1.343853 2.441053 12 H 3.441287 3.923219 3.497971 2.186870 1.090419 13 H 2.184160 3.394538 3.962189 3.469542 2.134177 14 H 4.915563 4.217744 2.772764 2.144294 3.453734 15 H 4.599628 3.453288 2.142706 2.772147 4.217890 16 H 4.873623 4.661137 3.486275 2.138037 2.702170 17 O 5.297055 4.552321 3.505393 3.417517 4.481329 18 S 4.831534 3.932779 3.193386 3.667366 4.711317 19 O 4.497322 3.750982 3.553133 4.209690 4.942448 6 7 8 9 10 6 C 0.000000 7 H 4.877343 0.000000 8 H 2.184116 4.764435 0.000000 9 H 3.442644 2.440584 2.491993 0.000000 10 C 4.219896 1.079793 4.574399 2.641500 0.000000 11 C 3.673139 4.021625 5.300018 4.654879 2.942064 12 H 2.130471 5.611262 4.305920 5.013234 4.657587 13 H 1.088611 5.935387 2.458521 4.305885 5.306008 14 H 4.600465 3.725821 5.998473 4.921429 2.703176 15 H 4.917975 1.801866 5.560211 3.721737 1.080503 16 H 4.042758 5.102186 5.932193 5.610714 4.022562 17 O 5.272616 3.993266 6.216881 5.009293 3.334412 18 S 5.184490 3.225429 5.620180 4.124789 2.892684 19 O 5.063364 3.632013 5.063734 3.773600 3.530589 11 12 13 14 15 11 C 0.000000 12 H 2.637744 0.000000 13 H 4.571651 2.494541 0.000000 14 H 1.081952 3.719653 5.560593 0.000000 15 H 2.703285 4.920088 6.000648 2.094274 0.000000 16 H 1.080753 2.438584 4.764037 1.800654 3.725469 17 O 3.064271 4.902395 6.188356 2.710506 3.090151 18 S 3.774984 5.385492 6.134489 3.485062 3.000050 19 O 4.677372 5.716297 5.905327 4.622920 3.992227 16 17 18 19 16 H 0.000000 17 O 3.634458 0.000000 18 S 4.570139 1.409538 0.000000 19 O 5.465173 2.628293 1.407828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982048 0.6903331 0.5981462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3264679386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.126815505454E-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 0.000012049 0.000001130 -0.000037113 2 6 -0.000041708 0.000029055 -0.000097871 3 6 0.000074694 0.000068298 -0.000019705 4 6 0.000176213 0.000064772 0.000019699 5 6 0.000258329 0.000015256 0.000152415 6 6 0.000173732 -0.000034470 0.000128280 7 1 0.000003384 0.000014840 0.000000402 8 1 -0.000008678 0.000005101 -0.000006917 9 1 -0.000010172 0.000019663 -0.000022429 10 6 0.000101052 0.000133250 0.000024097 11 6 0.000176207 0.000084462 -0.000048920 12 1 0.000026448 -0.000015824 0.000028944 13 1 0.000013791 -0.000009129 0.000022874 14 1 0.000018293 0.000009974 -0.000017719 15 1 0.000017985 0.000010626 0.000004906 16 1 0.000019482 0.000001914 0.000001996 17 8 -0.000492303 -0.000180135 0.000093063 18 16 -0.000421159 -0.000229173 -0.000089373 19 8 -0.000097638 0.000010391 -0.000136629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492303 RMS 0.000120111 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023912206 at pt 287 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.70597 # 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 2.534087 -1.206746 -0.282059 2 6 0 1.457596 -1.375030 0.509948 3 6 0 0.644046 -0.238896 0.975126 4 6 0 1.016348 1.110820 0.474227 5 6 0 2.227465 1.209618 -0.357517 6 6 0 2.938237 0.124259 -0.719163 7 1 0 -0.660119 -1.420403 2.187905 8 1 0 3.135155 -2.048877 -0.623177 9 1 0 1.143530 -2.365109 0.840983 10 6 0 -0.390085 -0.445232 1.811066 11 6 0 0.285227 2.208121 0.733438 12 1 0 2.514730 2.211808 -0.677012 13 1 0 3.826928 0.197652 -1.343607 14 1 0 -0.633265 2.199769 1.305253 15 1 0 -0.997375 0.349328 2.220163 16 1 0 0.540217 3.192380 0.367122 17 8 0 -2.279727 1.028376 -0.516571 18 16 0 -2.231535 -0.377604 -0.431739 19 8 0 -1.855805 -1.460068 -1.249509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467692 1.472772 0.000000 4 C 2.871691 2.524960 1.487025 0.000000 5 C 2.436909 2.832948 2.526133 1.472536 0.000000 6 C 1.458071 2.439442 2.875033 2.468024 1.346844 7 H 4.043429 2.702280 2.137203 3.486305 4.662008 8 H 1.089417 2.133599 3.469328 3.959460 3.392974 9 H 2.129947 1.090174 2.188210 3.497538 3.923008 10 C 3.675848 2.443636 1.345658 2.487266 3.780588 11 C 4.213065 3.776687 2.484965 1.343799 2.441204 12 H 3.441348 3.923240 3.497852 2.186932 1.090405 13 H 2.184183 3.394514 3.962050 3.469547 2.134182 14 H 4.914877 4.217036 2.772650 2.144210 3.453835 15 H 4.599315 3.453277 2.142518 2.771866 4.217122 16 H 4.873321 4.660817 3.486274 2.138005 2.702453 17 O 5.312586 4.560447 3.518463 3.442759 4.513637 18 S 4.839528 3.935902 3.204290 3.685773 4.733652 19 O 4.502364 3.752539 3.562235 4.222558 4.959432 6 7 8 9 10 6 C 0.000000 7 H 4.877006 0.000000 8 H 2.184150 4.764584 0.000000 9 H 3.442671 2.441274 2.492055 0.000000 10 C 4.219492 1.079761 4.574334 2.641773 0.000000 11 C 3.673009 4.021857 5.299484 4.654318 2.942381 12 H 2.130492 5.610737 4.305957 5.013249 4.657075 13 H 1.088618 5.934919 2.458549 4.305903 5.305513 14 H 4.600177 3.726317 5.997568 4.920432 2.703888 15 H 4.917248 1.801868 5.560015 3.722066 1.080503 16 H 4.042757 5.102335 5.931709 5.610189 4.022768 17 O 5.299587 3.991721 6.229109 5.007732 3.340682 18 S 5.202021 3.227896 5.624159 4.118381 2.902703 19 O 5.076830 3.639650 5.064451 3.766333 3.541941 11 12 13 14 15 11 C 0.000000 12 H 2.638194 0.000000 13 H 4.571624 2.494602 0.000000 14 H 1.081975 3.720133 5.560419 0.000000 15 H 2.703799 4.919078 5.999780 2.096131 0.000000 16 H 1.080729 2.439352 4.764185 1.800675 3.725707 17 O 3.087606 4.940958 6.218145 2.720669 3.097619 18 S 3.791794 5.412231 6.153649 3.494918 3.013994 19 O 4.687399 5.736898 5.920333 4.627723 4.006175 16 17 18 19 16 H 0.000000 17 O 3.662774 0.000000 18 S 4.589725 1.409360 0.000000 19 O 5.477197 2.628547 1.407711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989507 0.6863533 0.5945304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0581917634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.127403814606E-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 0.000016219 0.000005849 -0.000030815 2 6 -0.000036398 0.000026433 -0.000097191 3 6 0.000066501 0.000059795 -0.000024862 4 6 0.000158720 0.000059833 0.000009629 5 6 0.000239057 0.000014675 0.000148263 6 6 0.000167904 -0.000033840 0.000129788 7 1 0.000003032 0.000013497 -0.000000336 8 1 -0.000007171 0.000005681 -0.000006067 9 1 -0.000008489 0.000020726 -0.000022563 10 6 0.000091464 0.000118810 0.000015067 11 6 0.000148742 0.000069140 -0.000067102 12 1 0.000023299 -0.000017002 0.000028816 13 1 0.000011997 -0.000009149 0.000024165 14 1 0.000017842 0.000008052 -0.000020947 15 1 0.000016810 0.000008873 0.000003799 16 1 0.000016255 0.000001040 0.000000048 17 8 -0.000441023 -0.000166521 0.000103367 18 16 -0.000389582 -0.000205563 -0.000069210 19 8 -0.000095178 0.000019672 -0.000123849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441023 RMS 0.000110153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027841443 at pt 287 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.97165 # 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 2.535144 -1.207615 -0.283529 2 6 0 1.455461 -1.373857 0.504530 3 6 0 0.647434 -0.235373 0.973676 4 6 0 1.024532 1.113817 0.474832 5 6 0 2.241035 1.210637 -0.349346 6 6 0 2.948324 0.123414 -0.712197 7 1 0 -0.658286 -1.413484 2.188050 8 1 0 3.132302 -2.051359 -0.627485 9 1 0 1.134742 -2.363806 0.829513 10 6 0 -0.385226 -0.438902 1.811961 11 6 0 0.293066 2.211986 0.729081 12 1 0 2.534973 2.212862 -0.662543 13 1 0 3.840776 0.195222 -1.331450 14 1 0 -0.629466 2.204644 1.294427 15 1 0 -0.988811 0.357465 2.223021 16 1 0 0.551969 3.196012 0.364958 17 8 0 -2.297813 1.023409 -0.511920 18 16 0 -2.239672 -0.382368 -0.432808 19 8 0 -1.859650 -1.459801 -1.255036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467644 1.472804 0.000000 4 C 2.871604 2.524898 1.487065 0.000000 5 C 2.436959 2.832991 2.526043 1.472591 0.000000 6 C 1.458119 2.439444 2.874890 2.467978 1.346838 7 H 4.043399 2.702542 2.137184 3.486294 4.661593 8 H 1.089408 2.133603 3.469307 3.959311 3.392984 9 H 2.129969 1.090171 2.188260 3.497401 3.923039 10 C 3.675671 2.443695 1.345560 2.487221 3.780141 11 C 4.212595 3.776222 2.484948 1.343748 2.441369 12 H 3.441412 3.923259 3.497695 2.186997 1.090389 13 H 2.184208 3.394490 3.961875 3.469540 2.134191 14 H 4.914083 4.216222 2.772551 2.144143 3.453956 15 H 4.598970 3.453281 2.142339 2.771602 4.216263 16 H 4.872930 4.660417 3.486266 2.137971 2.702755 17 O 5.327955 4.568055 3.530724 3.466963 4.545616 18 S 4.847905 3.938993 3.214839 3.703702 4.756192 19 O 4.507953 3.754120 3.570974 4.234910 4.976658 6 7 8 9 10 6 C 0.000000 7 H 4.876589 0.000000 8 H 2.184185 4.764733 0.000000 9 H 3.442704 2.442065 2.492130 0.000000 10 C 4.219020 1.079729 4.574267 2.642113 0.000000 11 C 3.672848 4.022150 5.298834 4.653641 2.942773 12 H 2.130521 5.610095 4.305998 5.013260 4.656456 13 H 1.088624 5.934339 2.458583 4.305928 5.304926 14 H 4.599853 3.726962 5.996517 4.919280 2.704779 15 H 4.916433 1.801869 5.559801 3.722453 1.080502 16 H 4.042727 5.102532 5.931102 5.609547 4.023027 17 O 5.326543 3.989528 6.241291 5.005507 3.346157 18 S 5.220075 3.229997 5.628636 4.111718 2.912243 19 O 5.090958 3.646952 5.065900 3.758850 3.552834 11 12 13 14 15 11 C 0.000000 12 H 2.638705 0.000000 13 H 4.571583 2.494680 0.000000 14 H 1.082006 3.720682 5.560223 0.000000 15 H 2.704499 4.917930 5.998791 2.098448 0.000000 16 H 1.080705 2.440215 4.764325 1.800698 3.726090 17 O 3.108932 4.979288 6.248184 2.727928 3.104332 18 S 3.807285 5.439231 6.173575 3.502675 3.027447 19 O 4.696055 5.757797 5.936312 4.630472 4.019664 16 17 18 19 16 H 0.000000 17 O 3.689224 0.000000 18 S 4.608090 1.409201 0.000000 19 O 5.487885 2.628791 1.407601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002712 0.6824310 0.5909523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8028719215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.127946189760E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 0.000020016 0.000010203 -0.000024879 2 6 -0.000030651 0.000023824 -0.000096808 3 6 0.000059267 0.000051950 -0.000029305 4 6 0.000142398 0.000056470 0.000000313 5 6 0.000220628 0.000014519 0.000145142 6 6 0.000162594 -0.000033478 0.000131330 7 1 0.000002790 0.000012194 -0.000000898 8 1 -0.000005732 0.000006131 -0.000005318 9 1 -0.000006774 0.000021769 -0.000022734 10 6 0.000083367 0.000105484 0.000007516 11 6 0.000123786 0.000053754 -0.000084306 12 1 0.000020200 -0.000018139 0.000028828 13 1 0.000010002 -0.000009233 0.000025584 14 1 0.000018092 0.000006085 -0.000024302 15 1 0.000015753 0.000007293 0.000002824 16 1 0.000013283 0.000000254 -0.000001776 17 8 -0.000394329 -0.000153169 0.000112594 18 16 -0.000361296 -0.000184104 -0.000051537 19 8 -0.000093395 0.000028190 -0.000112269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394329 RMS 0.000101457 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032500245 at pt 287 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 8.23731 # 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 2.536574 -1.208372 -0.284808 2 6 0 1.453383 -1.372732 0.498800 3 6 0 0.650690 -0.232049 0.971843 4 6 0 1.032399 1.116613 0.474978 5 6 0 2.254748 1.211638 -0.340811 6 6 0 2.958879 0.122681 -0.704586 7 1 0 -0.656438 -1.406902 2.187821 8 1 0 3.130019 -2.053597 -0.631512 9 1 0 1.125923 -2.362545 0.817393 10 6 0 -0.380457 -0.432885 1.812486 11 6 0 0.299969 2.215422 0.723349 12 1 0 2.555395 2.213903 -0.647381 13 1 0 3.855422 0.193010 -1.318081 14 1 0 -0.627013 2.208889 1.281455 15 1 0 -0.980317 0.365216 2.225627 16 1 0 0.562614 3.199196 0.361302 17 8 0 -2.315257 1.018586 -0.506487 18 16 0 -2.247831 -0.386968 -0.433564 19 8 0 -1.863707 -1.459177 -1.260524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467577 1.472835 0.000000 4 C 2.871475 2.524803 1.487099 0.000000 5 C 2.437008 2.833037 2.525924 1.472643 0.000000 6 C 1.458169 2.439450 2.874715 2.467913 1.346834 7 H 4.043344 2.702832 2.137163 3.486277 4.661087 8 H 1.089397 2.133610 3.469274 3.959111 3.392988 9 H 2.130000 1.090166 2.188314 3.497218 3.923069 10 C 3.675471 2.443778 1.345466 2.487174 3.779610 11 C 4.212024 3.775663 2.484928 1.343698 2.441553 12 H 3.441479 3.923279 3.497495 2.187065 1.090371 13 H 2.184236 3.394466 3.961658 3.469519 2.134202 14 H 4.913159 4.215282 2.772465 2.144090 3.454100 15 H 4.598585 3.453301 2.142168 2.771352 4.215291 16 H 4.872436 4.659925 3.486253 2.137937 2.703085 17 O 5.343102 4.575112 3.542088 3.489941 4.577080 18 S 4.856682 3.942082 3.224994 3.721036 4.778845 19 O 4.514133 3.755766 3.579315 4.246656 4.994076 6 7 8 9 10 6 C 0.000000 7 H 4.876080 0.000000 8 H 2.184219 4.764883 0.000000 9 H 3.442746 2.442977 2.492223 0.000000 10 C 4.218468 1.079699 4.574196 2.642532 0.000000 11 C 3.672651 4.022514 5.298052 4.652830 2.943251 12 H 2.130559 5.609320 4.306043 5.013266 4.655713 13 H 1.088629 5.933629 2.458624 4.305959 5.304231 14 H 4.599483 3.727775 5.995292 4.917941 2.705874 15 H 4.915510 1.801868 5.559565 3.722909 1.080502 16 H 4.042666 5.102783 5.930353 5.608771 4.023349 17 O 5.353354 3.986723 6.253396 5.002641 3.350799 18 S 5.238608 3.231787 5.633658 4.104876 2.921289 19 O 5.105749 3.653944 5.068164 3.751226 3.563242 11 12 13 14 15 11 C 0.000000 12 H 2.639290 0.000000 13 H 4.571524 2.494778 0.000000 14 H 1.082045 3.721311 5.559998 0.000000 15 H 2.705408 4.916613 5.997657 2.101289 0.000000 16 H 1.080682 2.441193 4.764459 1.800723 3.726632 17 O 3.127990 5.017159 6.278339 2.731982 3.110210 18 S 3.821277 5.466373 6.194226 3.508107 3.040340 19 O 4.703182 5.778921 5.953274 4.630958 4.032622 16 17 18 19 16 H 0.000000 17 O 3.713524 0.000000 18 S 4.625039 1.409058 0.000000 19 O 5.497071 2.629026 1.407496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021871 0.6785798 0.5874294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5618355564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.128449207988E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 0.000023470 0.000014150 -0.000019177 2 6 -0.000024517 0.000021253 -0.000096756 3 6 0.000052899 0.000044804 -0.000033189 4 6 0.000127083 0.000054794 -0.000008316 5 6 0.000202999 0.000014762 0.000142998 6 6 0.000157839 -0.000033256 0.000132942 7 1 0.000002635 0.000010927 -0.000001314 8 1 -0.000004358 0.000006441 -0.000004654 9 1 -0.000005047 0.000022732 -0.000022928 10 6 0.000076508 0.000093229 0.000001135 11 6 0.000101437 0.000038127 -0.000100636 12 1 0.000017179 -0.000019177 0.000028947 13 1 0.000007810 -0.000009352 0.000027129 14 1 0.000019066 0.000004051 -0.000027772 15 1 0.000014788 0.000005900 0.000001961 16 1 0.000010583 -0.000000465 -0.000003494 17 8 -0.000351994 -0.000140189 0.000120983 18 16 -0.000336160 -0.000164742 -0.000035976 19 8 -0.000092218 0.000036009 -0.000101884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351994 RMS 0.000094000 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037934305 at pt 382 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.50296 # 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 2.538406 -1.209008 -0.285874 2 6 0 1.451403 -1.371670 0.492777 3 6 0 0.653801 -0.228962 0.969626 4 6 0 1.039885 1.119175 0.474635 5 6 0 2.268524 1.212621 -0.331928 6 6 0 2.969865 0.122076 -0.696324 7 1 0 -0.654537 -1.400719 2.187246 8 1 0 3.128374 -2.055563 -0.635224 9 1 0 1.117161 -2.361345 0.804658 10 6 0 -0.375781 -0.427244 1.812645 11 6 0 0.305839 2.218368 0.716174 12 1 0 2.575863 2.214935 -0.631551 13 1 0 3.870818 0.191050 -1.303486 14 1 0 -0.625995 2.212408 1.266243 15 1 0 -0.971929 0.372507 2.227962 16 1 0 0.572019 3.201882 0.356071 17 8 0 -2.331931 1.013957 -0.500260 18 16 0 -2.255979 -0.391366 -0.433997 19 8 0 -1.867983 -1.458176 -1.265948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467489 1.472866 0.000000 4 C 2.871302 2.524674 1.487128 0.000000 5 C 2.437056 2.833087 2.525774 1.472695 0.000000 6 C 1.458222 2.439460 2.874503 2.467828 1.346830 7 H 4.043261 2.703156 2.137139 3.486254 4.660480 8 H 1.089387 2.133619 3.469225 3.958855 3.392986 9 H 2.130042 1.090158 2.188372 3.496985 3.923098 10 C 3.675244 2.443888 1.345376 2.487124 3.778981 11 C 4.211337 3.774996 2.484903 1.343648 2.441757 12 H 3.441552 3.923297 3.497245 2.187137 1.090351 13 H 2.184266 3.394440 3.961394 3.469483 2.134216 14 H 4.912085 4.214195 2.772390 2.144051 3.454267 15 H 4.598153 3.453340 2.142002 2.771112 4.214186 16 H 4.871829 4.659332 3.486234 2.137902 2.703448 17 O 5.357958 4.581588 3.552465 3.511500 4.607818 18 S 4.865861 3.945198 3.234711 3.737655 4.801491 19 O 4.520940 3.757515 3.587221 4.257706 5.011611 6 7 8 9 10 6 C 0.000000 7 H 4.875466 0.000000 8 H 2.184255 4.765037 0.000000 9 H 3.442795 2.444027 2.492336 0.000000 10 C 4.217821 1.079669 4.574121 2.643040 0.000000 11 C 3.672414 4.022955 5.297119 4.651865 2.943827 12 H 2.130608 5.608392 4.306093 5.013267 4.654826 13 H 1.088632 5.932771 2.458672 4.305998 5.303410 14 H 4.599061 3.728773 5.993866 4.916388 2.707199 15 H 4.914458 1.801867 5.559302 3.723444 1.080501 16 H 4.042574 5.103095 5.929447 5.607843 4.023740 17 O 5.379863 3.983340 6.265388 4.999171 3.354566 18 S 5.257555 3.233314 5.639265 4.097946 2.929818 19 O 5.121176 3.660642 5.071319 3.743556 3.573125 11 12 13 14 15 11 C 0.000000 12 H 2.639959 0.000000 13 H 4.571446 2.494898 0.000000 14 H 1.082093 3.722032 5.559741 0.000000 15 H 2.706548 4.915098 5.996353 2.104712 0.000000 16 H 1.080660 2.442305 4.764589 1.800752 3.727347 17 O 3.144543 5.054308 6.308441 2.732588 3.115166 18 S 3.833604 5.493499 6.215534 3.511026 3.052590 19 O 4.708640 5.800171 5.971197 4.629008 4.044962 16 17 18 19 16 H 0.000000 17 O 3.735404 0.000000 18 S 4.640389 1.408932 0.000000 19 O 5.504607 2.629251 1.407397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047112 0.6748159 0.5839818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3364657513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.128919256679E-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=6.21D-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 0.000026604 0.000017650 -0.000013635 2 6 -0.000018047 0.000018738 -0.000097001 3 6 0.000047297 0.000038380 -0.000036637 4 6 0.000112636 0.000054837 -0.000016275 5 6 0.000186191 0.000015346 0.000141708 6 6 0.000153630 -0.000033024 0.000134638 7 1 0.000002542 0.000009694 -0.000001627 8 1 -0.000003050 0.000006599 -0.000004048 9 1 -0.000003345 0.000023544 -0.000023116 10 6 0.000070649 0.000082002 -0.000004366 11 6 0.000081778 0.000022151 -0.000116157 12 1 0.000014266 -0.000020048 0.000029126 13 1 0.000005458 -0.000009473 0.000028766 14 1 0.000020718 0.000001944 -0.000031311 15 1 0.000013884 0.000004703 0.000001197 16 1 0.000008163 -0.000001138 -0.000005120 17 8 -0.000313758 -0.000127717 0.000128746 18 16 -0.000314027 -0.000147362 -0.000022209 19 8 -0.000091588 0.000043173 -0.000092678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314027 RMS 0.000087750 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044299630 at pt 50 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.76859 # 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 2.540662 -1.209514 -0.286705 2 6 0 1.449564 -1.370686 0.486497 3 6 0 0.656757 -0.226149 0.967030 4 6 0 1.046926 1.121476 0.473782 5 6 0 2.282266 1.213585 -0.322729 6 6 0 2.981227 0.121615 -0.687422 7 1 0 -0.652559 -1.394997 2.186348 8 1 0 3.127431 -2.057230 -0.638581 9 1 0 1.108559 -2.360223 0.791373 10 6 0 -0.371209 -0.422034 1.812438 11 6 0 0.310608 2.220774 0.707526 12 1 0 2.596222 2.215963 -0.615109 13 1 0 3.886884 0.189373 -1.287686 14 1 0 -0.626453 2.215118 1.248762 15 1 0 -0.963699 0.379267 2.229994 16 1 0 0.580080 3.204025 0.349221 17 8 0 -2.347707 1.009572 -0.493248 18 16 0 -2.264083 -0.395522 -0.434103 19 8 0 -1.872480 -1.456787 -1.271283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467379 1.472895 0.000000 4 C 2.871080 2.524510 1.487151 0.000000 5 C 2.437104 2.833142 2.525588 1.472745 0.000000 6 C 1.458278 2.439474 2.874250 2.467719 1.346828 7 H 4.043150 2.703518 2.137112 3.486225 4.659760 8 H 1.089375 2.133631 3.469161 3.958539 3.392978 9 H 2.130095 1.090146 2.188436 3.496697 3.923126 10 C 3.674985 2.444028 1.345287 2.487072 3.778242 11 C 4.210524 3.774210 2.484873 1.343599 2.441985 12 H 3.441631 3.923315 3.496942 2.187214 1.090328 13 H 2.184298 3.394412 3.961076 3.469430 2.134234 14 H 4.910843 4.212943 2.772325 2.144025 3.454460 15 H 4.597667 3.453398 2.141841 2.770878 4.212929 16 H 4.871099 4.658629 3.486210 2.137866 2.703849 17 O 5.372444 4.587461 3.561772 3.531459 4.637601 18 S 4.875437 3.948370 3.243943 3.753441 4.823994 19 O 4.528395 3.759412 3.594656 4.267976 5.029170 6 7 8 9 10 6 C 0.000000 7 H 4.874737 0.000000 8 H 2.184291 4.765197 0.000000 9 H 3.442854 2.445231 2.492472 0.000000 10 C 4.217069 1.079641 4.574040 2.643646 0.000000 11 C 3.672132 4.023482 5.296019 4.650730 2.944510 12 H 2.130669 5.607296 4.306148 5.013263 4.653778 13 H 1.088634 5.931752 2.458726 4.306044 5.302446 14 H 4.598577 3.729971 5.992218 4.914593 2.708773 15 H 4.913261 1.801867 5.559009 3.724069 1.080500 16 H 4.042448 5.103473 5.928369 5.606750 4.024208 17 O 5.405895 3.979411 6.277224 4.995152 3.357414 18 S 5.276824 3.234613 5.645486 4.091033 2.937792 19 O 5.137189 3.667047 5.075426 3.735952 3.582438 11 12 13 14 15 11 C 0.000000 12 H 2.640723 0.000000 13 H 4.571347 2.495042 0.000000 14 H 1.082151 3.722855 5.559444 0.000000 15 H 2.707936 4.913359 5.994855 2.108768 0.000000 16 H 1.080638 2.443569 4.764719 1.800786 3.728246 17 O 3.158403 5.090448 6.338295 2.729589 3.119104 18 S 3.844133 5.520433 6.237395 3.511312 3.064100 19 O 4.712326 5.821421 5.990023 4.624510 4.056589 16 17 18 19 16 H 0.000000 17 O 3.754639 0.000000 18 S 4.653987 1.408823 0.000000 19 O 5.510376 2.629469 1.407304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078455 0.6711567 0.5806302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1280565109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000066 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) = -0.129362421251E-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=1.82D-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 0.000029464 0.000020631 -0.000008176 2 6 -0.000011334 0.000016321 -0.000097485 3 6 0.000042397 0.000032688 -0.000039774 4 6 0.000098956 0.000056439 -0.000023605 5 6 0.000170227 0.000016169 0.000141080 6 6 0.000149965 -0.000032579 0.000136437 7 1 0.000002494 0.000008504 -0.000001862 8 1 -0.000001813 0.000006605 -0.000003477 9 1 -0.000001701 0.000024123 -0.000023262 10 6 0.000065540 0.000071733 -0.000009254 11 6 0.000064820 0.000005891 -0.000130856 12 1 0.000011505 -0.000020680 0.000029296 13 1 0.000003012 -0.000009552 0.000030443 14 1 0.000022941 -0.000000223 -0.000034820 15 1 0.000013008 0.000003706 0.000000510 16 1 0.000006027 -0.000001793 -0.000006671 17 8 -0.000279320 -0.000115941 0.000136054 18 16 -0.000294748 -0.000131789 -0.000009978 19 8 -0.000091442 0.000049748 -0.000084603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294748 RMS 0.000082660 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051110033 at pt 101 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.03422 # 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 2.543358 -1.209883 -0.287276 2 6 0 1.447911 -1.369793 0.480006 3 6 0 0.659545 -0.223640 0.964070 4 6 0 1.053470 1.123495 0.472411 5 6 0 2.295868 1.214531 -0.313263 6 6 0 2.992891 0.121310 -0.677914 7 1 0 -0.650495 -1.389786 2.185143 8 1 0 3.127243 -2.058580 -0.641539 9 1 0 1.100221 -2.359195 0.777628 10 6 0 -0.366763 -0.417303 1.811861 11 6 0 0.314244 2.222601 0.697424 12 1 0 2.616297 2.216990 -0.598146 13 1 0 3.903510 0.188004 -1.270744 14 1 0 -0.628373 2.216957 1.229066 15 1 0 -0.955691 0.385438 2.231681 16 1 0 0.586733 3.205593 0.340759 17 8 0 -2.362473 1.005475 -0.485477 18 16 0 -2.272105 -0.399406 -0.433886 19 8 0 -1.877189 -1.455007 -1.276503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467244 1.472924 0.000000 4 C 2.870809 2.524307 1.487171 0.000000 5 C 2.437152 2.833202 2.525365 1.472794 0.000000 6 C 1.458338 2.439493 2.873953 2.467585 1.346828 7 H 4.043008 2.703923 2.137082 3.486191 4.658921 8 H 1.089362 2.133646 3.469080 3.958159 3.392964 9 H 2.130160 1.090131 2.188505 3.496352 3.923153 10 C 3.674692 2.444201 1.345200 2.487016 3.777385 11 C 4.209576 3.773296 2.484839 1.343547 2.442238 12 H 3.441717 3.923333 3.496580 2.187294 1.090302 13 H 2.184333 3.394381 3.960701 3.469361 2.134254 14 H 4.909419 4.211510 2.772267 2.144010 3.454680 15 H 4.597123 3.453477 2.141682 2.770647 4.211504 16 H 4.870239 4.657807 3.486180 2.137827 2.704295 17 O 5.386489 4.592720 3.569944 3.549668 4.666208 18 S 4.885391 3.951629 3.252652 3.768295 4.846206 19 O 4.536506 3.761499 3.601590 4.277398 5.046649 6 7 8 9 10 6 C 0.000000 7 H 4.873886 0.000000 8 H 2.184329 4.765366 0.000000 9 H 3.442921 2.446602 2.492633 0.000000 10 C 4.216202 1.079613 4.573952 2.644357 0.000000 11 C 3.671802 4.024098 5.294742 4.649414 2.945307 12 H 2.130742 5.606020 4.306210 5.013254 4.652557 13 H 1.088634 5.930559 2.458787 4.306098 5.301328 14 H 4.598028 3.731375 5.990328 4.912535 2.710612 15 H 4.911904 1.801869 5.558684 3.724790 1.080500 16 H 4.042288 5.103919 5.927108 5.605479 4.024757 17 O 5.431271 3.974966 6.288860 4.990660 3.359304 18 S 5.296308 3.235705 5.652339 4.084253 2.945171 19 O 5.153713 3.673149 5.080533 3.728536 3.591130 11 12 13 14 15 11 C 0.000000 12 H 2.641587 0.000000 13 H 4.571225 2.495213 0.000000 14 H 1.082221 3.723787 5.559106 0.000000 15 H 2.709584 4.911375 5.993146 2.113488 0.000000 16 H 1.080617 2.444997 4.764850 1.800826 3.729333 17 O 3.169457 5.125292 6.367688 2.722948 3.121927 18 S 3.852789 5.546980 6.259681 3.508934 3.074764 19 O 4.714188 5.842530 6.009659 4.617439 4.067402 16 17 18 19 16 H 0.000000 17 O 3.771074 0.000000 18 S 4.665731 1.408729 0.000000 19 O 5.514313 2.629676 1.407216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115786 0.6676188 0.5773939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9376395663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.129784335574E-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 0.000032115 0.000023042 -0.000002740 2 6 -0.000004455 0.000014031 -0.000098072 3 6 0.000038135 0.000027721 -0.000042707 4 6 0.000086004 0.000059269 -0.000030325 5 6 0.000155194 0.000017106 0.000140863 6 6 0.000146771 -0.000031744 0.000138284 7 1 0.000002470 0.000007365 -0.000002059 8 1 -0.000000654 0.000006465 -0.000002919 9 1 -0.000000159 0.000024394 -0.000023326 10 6 0.000060951 0.000062338 -0.000013769 11 6 0.000050494 -0.000010431 -0.000144670 12 1 0.000008959 -0.000021005 0.000029399 13 1 0.000000559 -0.000009547 0.000032081 14 1 0.000025540 -0.000002408 -0.000038159 15 1 0.000012128 0.000002910 -0.000000108 16 1 0.000004183 -0.000002444 -0.000008135 17 8 -0.000248384 -0.000104991 0.000143000 18 16 -0.000278144 -0.000117797 0.000000995 19 8 -0.000091711 0.000055725 -0.000077632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278144 RMS 0.000078653 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058134365 at pt 101 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.29984 # 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 2.546496 -1.210110 -0.287568 2 6 0 1.446486 -1.368999 0.473363 3 6 0 0.662158 -0.221454 0.960764 4 6 0 1.059481 1.125219 0.470528 5 6 0 2.309224 1.215459 -0.303593 6 6 0 3.004774 0.121169 -0.667853 7 1 0 -0.648351 -1.385121 2.183636 8 1 0 3.127848 -2.059599 -0.644052 9 1 0 1.092256 -2.358273 0.763538 10 6 0 -0.362473 -0.413086 1.810906 11 6 0 0.316759 2.223827 0.685935 12 1 0 2.635918 2.218022 -0.580779 13 1 0 3.920567 0.186962 -1.252757 14 1 0 -0.631676 2.217888 1.207291 15 1 0 -0.947977 0.390982 2.232970 16 1 0 0.591973 3.206573 0.330749 17 8 0 -2.376143 1.001696 -0.476992 18 16 0 -2.280013 -0.402994 -0.433355 19 8 0 -1.882098 -1.452846 -1.281588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467085 1.472953 0.000000 4 C 2.870486 2.524066 1.487187 0.000000 5 C 2.437200 2.833267 2.525103 1.472842 0.000000 6 C 1.458403 2.439515 2.873610 2.467427 1.346828 7 H 4.042837 2.704374 2.137047 3.486150 4.657958 8 H 1.089349 2.133664 3.468983 3.957714 3.392944 9 H 2.130238 1.090111 2.188579 3.495947 3.923180 10 C 3.674363 2.444407 1.345114 2.486955 3.776403 11 C 4.208487 3.772251 2.484800 1.343494 2.442517 12 H 3.441811 3.923351 3.496159 2.187378 1.090272 13 H 2.184370 3.394345 3.960266 3.469273 2.134279 14 H 4.907806 4.209890 2.772214 2.144004 3.454928 15 H 4.596516 3.453579 2.141523 2.770414 4.209902 16 H 4.869247 4.656865 3.486146 2.137787 2.704787 17 O 5.400033 4.597377 3.576942 3.566029 4.693445 18 S 4.895700 3.955009 3.260811 3.782149 4.867989 19 O 4.545267 3.763823 3.608006 4.285933 5.063942 6 7 8 9 10 6 C 0.000000 7 H 4.872907 0.000000 8 H 2.184368 4.765545 0.000000 9 H 3.442998 2.448145 2.492820 0.000000 10 C 4.215213 1.079587 4.573856 2.645178 0.000000 11 C 3.671422 4.024805 5.293282 4.647909 2.946222 12 H 2.130828 5.604557 4.306279 5.013238 4.651154 13 H 1.088631 5.929187 2.458854 4.306159 5.300048 14 H 4.597408 3.732989 5.988187 4.910204 2.712719 15 H 4.910378 1.801874 5.558323 3.725612 1.080499 16 H 4.042095 5.104434 5.925662 5.604025 4.025389 17 O 5.455825 3.970026 6.300267 4.985790 3.360202 18 S 5.315891 3.236593 5.659831 4.077728 2.951909 19 O 5.170659 3.678926 5.086665 3.721441 3.599150 11 12 13 14 15 11 C 0.000000 12 H 2.642556 0.000000 13 H 4.571081 2.495412 0.000000 14 H 1.082301 3.724832 5.558724 0.000000 15 H 2.711494 4.909132 5.991214 2.118880 0.000000 16 H 1.080596 2.446596 4.764984 1.800872 3.730610 17 O 3.177692 5.158584 6.396418 2.712766 3.123544 18 S 3.859562 5.572956 6.282249 3.503963 3.084478 19 O 4.714239 5.863351 6.029986 4.607859 4.077303 16 17 18 19 16 H 0.000000 17 O 3.784658 0.000000 18 S 4.675588 1.408652 0.000000 19 O 5.516416 2.629873 1.407134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158860 0.6642157 0.5742885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7657923981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.130190009159E-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 0.000034638 0.000024856 0.000002687 2 6 0.000002485 0.000011903 -0.000098600 3 6 0.000034468 0.000023430 -0.000045527 4 6 0.000073810 0.000062836 -0.000036474 5 6 0.000141199 0.000018013 0.000140757 6 6 0.000143957 -0.000030380 0.000140108 7 1 0.000002449 0.000006289 -0.000002250 8 1 0.000000420 0.000006202 -0.000002348 9 1 0.000001247 0.000024310 -0.000023270 10 6 0.000056655 0.000053728 -0.000018116 11 6 0.000038653 -0.000026406 -0.000157430 12 1 0.000006686 -0.000020984 0.000029377 13 1 -0.000001792 -0.000009421 0.000033599 14 1 0.000028279 -0.000004537 -0.000041159 15 1 0.000011219 0.000002311 -0.000000674 16 1 0.000002616 -0.000003104 -0.000009506 17 8 -0.000220656 -0.000095088 0.000149603 18 16 -0.000263976 -0.000105131 0.000010862 19 8 -0.000092356 0.000061173 -0.000071640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263976 RMS 0.000075615 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 = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064846064 at pt 101 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.56547 # 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 2.550076 -1.210196 -0.287559 2 6 0 1.445328 -1.368310 0.466634 3 6 0 0.664593 -0.219600 0.957137 4 6 0 1.064944 1.126647 0.468153 5 6 0 2.322239 1.216372 -0.293791 6 6 0 3.016789 0.121197 -0.657306 7 1 0 -0.646155 -1.381021 2.181821 8 1 0 3.129271 -2.060285 -0.646075 9 1 0 1.084763 -2.357462 0.749233 10 6 0 -0.358374 -0.409396 1.809556 11 6 0 0.318214 2.224455 0.673178 12 1 0 2.654929 2.219063 -0.563147 13 1 0 3.937914 0.186254 -1.233852 14 1 0 -0.636224 2.217911 1.183649 15 1 0 -0.940637 0.395878 2.233798 16 1 0 0.595850 3.206970 0.319304 17 8 0 -2.388676 0.998252 -0.467857 18 16 0 -2.287780 -0.406277 -0.432524 19 8 0 -1.887195 -1.450322 -1.286521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466900 1.472982 0.000000 4 C 2.870114 2.523788 1.487201 0.000000 5 C 2.437249 2.833338 2.524803 1.472889 0.000000 6 C 1.458472 2.439541 2.873220 2.467243 1.346830 7 H 4.042636 2.704871 2.137009 3.486103 4.656873 8 H 1.089335 2.133685 3.468868 3.957207 3.392917 9 H 2.130328 1.090087 2.188658 3.495485 3.923205 10 C 3.673997 2.444646 1.345028 2.486890 3.775298 11 C 4.207261 3.771075 2.484756 1.343437 2.442821 12 H 3.441912 3.923369 3.495679 2.187465 1.090240 13 H 2.184408 3.394305 3.959770 3.469167 2.134306 14 H 4.906004 4.208081 2.772163 2.144006 3.455201 15 H 4.595845 3.453702 2.141364 2.770177 4.208121 16 H 4.868125 4.655804 3.486106 2.137744 2.705325 17 O 5.413042 4.601465 3.582767 3.580516 4.719173 18 S 4.906338 3.958547 3.268411 3.794975 4.889224 19 O 4.554664 3.766430 3.613903 4.293574 5.080956 6 7 8 9 10 6 C 0.000000 7 H 4.871802 0.000000 8 H 2.184409 4.765735 0.000000 9 H 3.443084 2.449862 2.493032 0.000000 10 C 4.214102 1.079562 4.573753 2.646108 0.000000 11 C 3.670992 4.025601 5.291640 4.646218 2.947252 12 H 2.130927 5.602910 4.306355 5.013216 4.649570 13 H 1.088627 5.927635 2.458927 4.306227 5.298605 14 H 4.596719 3.734803 5.985799 4.907601 2.715088 15 H 4.908682 1.801885 5.557927 3.726535 1.080499 16 H 4.041870 5.105018 5.924032 5.602391 4.026102 17 O 5.479431 3.964607 6.311429 4.980653 3.360091 18 S 5.335467 3.237261 5.667961 4.071574 2.957963 19 O 5.187933 3.684342 5.093835 3.714799 3.606455 11 12 13 14 15 11 C 0.000000 12 H 2.643627 0.000000 13 H 4.570913 2.495637 0.000000 14 H 1.082393 3.725987 5.558298 0.000000 15 H 2.713657 4.906628 5.989057 2.124920 0.000000 16 H 1.080576 2.448364 4.765124 1.800927 3.732067 17 O 3.183204 5.190126 6.424315 2.699283 3.123878 18 S 3.864522 5.598199 6.304957 3.496572 3.093141 19 O 4.712561 5.883752 6.050872 4.595933 4.086205 16 17 18 19 16 H 0.000000 17 O 3.795452 0.000000 18 S 4.683601 1.408591 0.000000 19 O 5.516753 2.630058 1.407057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207319 0.6609550 0.5713234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6125041960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.130583655579E-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 0.000037105 0.000026081 0.000008123 2 6 0.000009397 0.000009977 -0.000098889 3 6 0.000031367 0.000019736 -0.000048297 4 6 0.000062503 0.000066536 -0.000042089 5 6 0.000128334 0.000018754 0.000140453 6 6 0.000141422 -0.000028404 0.000141841 7 1 0.000002421 0.000005297 -0.000002456 8 1 0.000001401 0.000005845 -0.000001749 9 1 0.000002493 0.000023857 -0.000023070 10 6 0.000052444 0.000045816 -0.000022474 11 6 0.000029085 -0.000041502 -0.000168900 12 1 0.000004712 -0.000020611 0.000029169 13 1 -0.000003957 -0.000009155 0.000034907 14 1 0.000030891 -0.000006528 -0.000043643 15 1 0.000010262 0.000001875 -0.000001206 16 1 0.000001320 -0.000003759 -0.000010760 17 8 -0.000195890 -0.000086362 0.000155781 18 16 -0.000251995 -0.000093546 0.000019781 19 8 -0.000093313 0.000066094 -0.000066521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251995 RMS 0.000073391 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070767226 at pt 101 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.83110 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 2.557542 -1.160507 -0.211000 2 6 0 1.468564 -1.391670 0.562082 3 6 0 0.531087 -0.325719 0.897273 4 6 0 0.802621 1.003886 0.369983 5 6 0 1.974846 1.182636 -0.477486 6 6 0 2.820006 0.158066 -0.745755 7 1 0 -0.876634 -1.618885 1.878045 8 1 0 3.261216 -1.956460 -0.455453 9 1 0 1.256192 -2.383627 0.959546 10 6 0 -0.648413 -0.611598 1.552391 11 6 0 -0.104692 2.022273 0.532812 12 1 0 2.149120 2.180926 -0.879756 13 1 0 3.703410 0.290315 -1.366488 14 1 0 -0.842530 2.051439 1.328234 15 1 0 -1.201737 0.136695 2.108548 16 1 0 -0.039551 2.945242 -0.031327 17 8 0 -1.709722 1.146823 -0.421515 18 16 0 -2.019392 -0.269455 -0.262495 19 8 0 -1.774015 -1.370139 -1.137741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355346 0.000000 3 C 2.455944 1.458584 0.000000 4 C 2.846381 2.493806 1.455889 0.000000 5 C 2.429170 2.822069 2.499907 1.457486 0.000000 6 C 1.446888 2.436907 2.858800 2.455631 1.354994 7 H 4.045711 2.698766 2.148458 3.460213 4.639826 8 H 1.090163 2.137280 3.455834 3.935693 3.392515 9 H 2.135348 1.089523 2.182806 3.468221 3.911491 10 C 3.699864 2.463903 1.379176 2.472525 3.771096 11 C 4.215547 3.759122 2.459697 1.373624 2.459709 12 H 3.432087 3.912224 3.472626 2.181818 1.090310 13 H 2.180149 3.397497 3.945598 3.455298 2.138806 14 H 4.924056 4.217007 2.779106 2.173047 3.457318 15 H 4.603826 3.443540 2.164184 2.791430 4.227558 16 H 4.861517 4.629833 3.447769 2.153873 2.713602 17 O 4.855680 4.184843 2.988110 2.637948 3.685167 18 S 4.663148 3.755680 2.802350 3.159934 4.255435 19 O 4.434544 3.661172 3.247397 3.814221 4.583291 6 7 8 9 10 6 C 0.000000 7 H 4.868986 0.000000 8 H 2.179487 4.762454 0.000000 9 H 3.437117 2.444876 2.490946 0.000000 10 C 4.231287 1.082942 4.596226 2.668159 0.000000 11 C 3.696466 3.957724 5.304368 4.630990 2.876187 12 H 2.135418 5.585626 4.305201 5.001550 4.641091 13 H 1.087750 5.928645 2.464451 4.306887 5.317110 14 H 4.615243 3.711433 6.007123 4.920404 2.679495 15 H 4.931726 1.800246 5.556379 3.703194 1.084168 16 H 4.056578 5.017735 5.924663 5.572937 3.940811 17 O 4.647710 3.692039 5.860182 4.813320 2.848636 18 S 4.882222 2.776466 5.546894 4.085653 2.300099 19 O 4.857376 3.156284 5.114962 3.822032 3.013167 11 12 13 14 15 11 C 0.000000 12 H 2.664618 0.000000 13 H 4.594416 2.495423 0.000000 14 H 1.085334 3.720478 5.570336 0.000000 15 H 2.691070 4.933263 6.013314 2.098611 0.000000 16 H 1.083683 2.468662 4.779231 1.814405 3.717214 17 O 2.062347 4.021195 5.561346 2.152202 2.771214 18 S 3.090405 4.874615 5.855134 3.049913 2.540740 19 O 4.133503 5.297887 5.728142 4.319247 3.624424 16 17 18 19 16 H 0.000000 17 O 2.485162 0.000000 18 S 3.782524 1.458433 0.000000 19 O 4.780694 2.617673 1.427506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663926 0.8141122 0.6909551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4282999042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= -0.018721 -0.009106 -0.006760 Rot= 0.999990 0.002502 -0.001693 -0.003144 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558072651046E-02 A.U. after 18 cycles NFock= 17 Conv=0.77D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.90D-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=5.96D-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 0.000146695 0.000235705 -0.000062277 2 6 -0.000199999 0.000172296 0.000189948 3 6 0.000344920 0.000145760 -0.000562701 4 6 0.000160783 -0.000770701 -0.000285300 5 6 -0.000408519 0.000043545 0.000198544 6 6 0.000026944 -0.000190173 0.000127360 7 1 -0.000041969 -0.000005980 -0.000075237 8 1 -0.000001228 0.000005468 0.000007967 9 1 -0.000001597 0.000008333 0.000005719 10 6 -0.001601601 0.000015364 -0.001426503 11 6 -0.002417787 -0.000877238 -0.001286972 12 1 -0.000023698 -0.000004162 0.000006073 13 1 -0.000003363 0.000014498 0.000013541 14 1 0.000189972 0.000065093 0.000008524 15 1 0.000096513 -0.000090840 0.000041118 16 1 -0.000157189 -0.000120889 -0.000120387 17 8 0.002420800 0.001280899 0.001146343 18 16 0.001207470 -0.000229868 0.001946377 19 8 0.000262854 0.000302889 0.000127861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420800 RMS 0.000711947 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 = 0.000003678 at pt 37 Maximum DWI gradient std dev = 0.071883404 at pt 42 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.26570 # 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 2.558195 -1.159148 -0.211048 2 6 0 1.467813 -1.390385 0.563126 3 6 0 0.531911 -0.325136 0.893722 4 6 0 0.801818 0.999481 0.367821 5 6 0 1.972363 1.182441 -0.476235 6 6 0 2.819969 0.157440 -0.744772 7 1 0 -0.882829 -1.619274 1.867411 8 1 0 3.261059 -1.956143 -0.454669 9 1 0 1.255984 -2.382479 0.960278 10 6 0 -0.660129 -0.611381 1.538972 11 6 0 -0.122679 2.013128 0.521078 12 1 0 2.146856 2.180622 -0.878466 13 1 0 3.703249 0.291969 -1.365068 14 1 0 -0.837456 2.053451 1.337589 15 1 0 -1.198009 0.134476 2.113733 16 1 0 -0.060294 2.932542 -0.049920 17 8 0 -1.694089 1.153446 -0.413618 18 16 0 -2.015299 -0.269283 -0.256111 19 8 0 -1.772277 -1.368246 -1.137005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357110 0.000000 3 C 2.453959 1.456009 0.000000 4 C 2.842468 2.488605 1.450528 0.000000 5 C 2.428283 2.820332 2.494889 1.454676 0.000000 6 C 1.444572 2.436120 2.855302 2.453534 1.356899 7 H 4.046276 2.697975 2.150431 3.456108 4.636205 8 H 1.090216 2.138158 3.453489 3.931929 3.392920 9 H 2.136421 1.089427 2.182057 3.463369 3.909657 10 C 3.704082 2.467238 1.385368 2.470579 3.769466 11 C 4.217395 3.757038 2.456589 1.380457 2.464524 12 H 3.430555 3.910419 3.468071 2.181159 1.090231 13 H 2.179141 3.397856 3.942124 3.452793 2.139843 14 H 4.924378 4.215929 2.780262 2.176814 3.455965 15 H 4.602948 3.440376 2.166170 2.792087 4.225805 16 H 4.860491 4.625866 3.442911 2.157422 2.715934 17 O 4.844692 4.174055 2.974966 2.619905 3.667102 18 S 4.659477 3.749678 2.795266 3.152015 4.249400 19 O 4.433295 3.659115 3.243643 3.807440 4.578750 6 7 8 9 10 6 C 0.000000 7 H 4.867332 0.000000 8 H 2.178520 4.762073 0.000000 9 H 3.435757 2.445382 2.490816 0.000000 10 C 4.232925 1.083197 4.599859 2.672670 0.000000 11 C 3.702044 3.947756 5.306305 4.627631 2.865834 12 H 2.136404 5.581938 4.305098 4.999652 4.638799 13 H 1.087681 5.927384 2.465435 4.306857 5.318699 14 H 4.616041 3.711021 6.007233 4.919586 2.678307 15 H 4.931097 1.798791 5.554337 3.699676 1.084420 16 H 4.059548 5.007170 5.924057 5.567992 3.929856 17 O 4.634481 3.680926 5.850190 4.805548 2.827772 18 S 4.878595 2.759404 5.543002 4.080011 2.275047 19 O 4.854924 3.143351 5.113285 3.820685 2.995092 11 12 13 14 15 11 C 0.000000 12 H 2.671623 0.000000 13 H 4.599746 2.495225 0.000000 14 H 1.085920 3.719299 5.570024 0.000000 15 H 2.687419 4.932352 6.012420 2.101158 0.000000 16 H 1.084091 2.474548 4.781893 1.817130 3.715504 17 O 2.020405 4.003003 5.547852 2.147220 2.769820 18 S 3.065196 4.869588 5.852058 3.053242 2.539123 19 O 4.111460 5.293478 5.726231 4.324988 3.627018 16 17 18 19 16 H 0.000000 17 O 2.442692 0.000000 18 S 3.757159 1.467018 0.000000 19 O 4.754936 2.624564 1.429250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746479 0.8172224 0.6928485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7616613073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= -0.000220 -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) = -0.620629064798E-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=8.10D-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=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293008 0.000485808 -0.000110800 2 6 -0.000358713 0.000409487 0.000398595 3 6 0.000606866 0.000240620 -0.001200125 4 6 0.000143418 -0.001577213 -0.000676374 5 6 -0.000834883 0.000042159 0.000467862 6 6 0.000044369 -0.000359011 0.000292008 7 1 -0.000121505 -0.000008282 -0.000214121 8 1 -0.000006912 0.000008689 0.000014867 9 1 -0.000005681 0.000023871 0.000013840 10 6 -0.003648288 0.000089047 -0.003624813 11 6 -0.005663066 -0.002426752 -0.003257906 12 1 -0.000051920 -0.000007716 0.000027195 13 1 -0.000005805 0.000036303 0.000029547 14 1 0.000307409 0.000101578 0.000106677 15 1 0.000170757 -0.000134931 0.000109988 16 1 -0.000436943 -0.000273329 -0.000374835 17 8 0.005989283 0.003006504 0.002964788 18 16 0.002932357 -0.000325803 0.004751950 19 8 0.000646248 0.000668970 0.000281658 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989283 RMS 0.001718660 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 = 0.000004391 at pt 68 Maximum DWI gradient std dev = 0.039546876 at pt 20 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.53134 # 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 2.558995 -1.157688 -0.211284 2 6 0 1.466970 -1.389010 0.564291 3 6 0 0.533349 -0.324429 0.890008 4 6 0 0.801602 0.994762 0.365666 5 6 0 1.969931 1.182355 -0.474711 6 6 0 2.820037 0.156507 -0.743804 7 1 0 -0.887832 -1.619389 1.858332 8 1 0 3.260724 -1.955981 -0.454148 9 1 0 1.255679 -2.381360 0.960806 10 6 0 -0.671933 -0.610977 1.526025 11 6 0 -0.141301 2.004069 0.509383 12 1 0 2.144800 2.180274 -0.877182 13 1 0 3.702960 0.293480 -1.363973 14 1 0 -0.830706 2.056817 1.347527 15 1 0 -1.193038 0.131989 2.120101 16 1 0 -0.079011 2.920960 -0.066631 17 8 0 -1.678593 1.161094 -0.405768 18 16 0 -2.011559 -0.269518 -0.249981 19 8 0 -1.770588 -1.366757 -1.136405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359245 0.000000 3 C 2.451613 1.452953 0.000000 4 C 2.838017 2.482847 1.444700 0.000000 5 C 2.427384 2.818583 2.489302 1.451350 0.000000 6 C 1.441815 2.435267 2.851242 2.451055 1.359211 7 H 4.046862 2.696796 2.152749 3.451960 4.632458 8 H 1.090265 2.139213 3.450695 3.927628 3.393482 9 H 2.137709 1.089324 2.181224 3.458117 3.907803 10 C 3.708912 2.470864 1.392599 2.469035 3.768080 11 C 4.219914 3.755334 2.453962 1.388677 2.470012 12 H 3.428843 3.908591 3.463130 2.180434 1.090139 13 H 2.177897 3.398327 3.938105 3.449829 2.141091 14 H 4.924735 4.215032 2.782140 2.180928 3.453811 15 H 4.601780 3.436513 2.168377 2.793029 4.223824 16 H 4.859565 4.622116 3.438414 2.161620 2.717985 17 O 4.834431 4.163965 2.962853 2.602719 3.649237 18 S 4.656212 3.743857 2.789112 3.145044 4.243902 19 O 4.432251 3.657136 3.240513 3.801204 4.574635 6 7 8 9 10 6 C 0.000000 7 H 4.865513 0.000000 8 H 2.177318 4.761447 0.000000 9 H 3.434193 2.445566 2.490632 0.000000 10 C 4.234974 1.083484 4.603902 2.677577 0.000000 11 C 3.708569 3.937820 5.308876 4.624643 2.855450 12 H 2.137607 5.578291 4.304979 4.997723 4.636859 13 H 1.087623 5.926018 2.466460 4.306802 5.320697 14 H 4.616576 3.711964 6.007361 4.919347 2.678469 15 H 4.930246 1.796942 5.551791 3.695552 1.084655 16 H 4.062664 4.997444 5.923559 5.563418 3.919526 17 O 4.621810 3.671857 5.840835 4.798588 2.808099 18 S 4.875416 2.744066 5.539207 4.074399 2.250642 19 O 4.852659 3.132336 5.111434 3.819163 2.977714 11 12 13 14 15 11 C 0.000000 12 H 2.679528 0.000000 13 H 4.605857 2.494958 0.000000 14 H 1.086530 3.717286 5.569176 0.000000 15 H 2.684259 4.931566 6.011293 2.105497 0.000000 16 H 1.084601 2.480110 4.784355 1.819789 3.714998 17 O 1.977720 3.984883 5.534620 2.143660 2.770349 18 S 3.040345 4.865201 5.849245 3.059131 2.539384 19 O 4.089702 5.289507 5.724325 4.332916 3.631065 16 17 18 19 16 H 0.000000 17 O 2.402250 0.000000 18 S 3.734636 1.477087 0.000000 19 O 4.731846 2.632930 1.430996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823639 0.8201506 0.6945786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0689967648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= -0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000009 -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) = -0.746881802428E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-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=3.76D-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=7.43D-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=7.56D-09 Max=7.83D-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 0.000530168 0.000842937 -0.000224272 2 6 -0.000576712 0.000760824 0.000708205 3 6 0.001082277 0.000371212 -0.002075759 4 6 0.000248387 -0.002682878 -0.001199124 5 6 -0.001372247 0.000057705 0.000916666 6 6 0.000096122 -0.000665835 0.000511032 7 1 -0.000196916 -0.000001836 -0.000364441 8 1 -0.000019412 0.000008002 0.000017543 9 1 -0.000013864 0.000045174 0.000019601 10 6 -0.006379358 0.000264941 -0.006510945 11 6 -0.010233293 -0.004580752 -0.005975153 12 1 -0.000087322 -0.000015686 0.000053308 13 1 -0.000014138 0.000062272 0.000040211 14 1 0.000488249 0.000189572 0.000279366 15 1 0.000293209 -0.000189659 0.000243254 16 1 -0.000760461 -0.000468790 -0.000662242 17 8 0.010803051 0.005816734 0.005445251 18 16 0.004953805 -0.000777845 0.008356379 19 8 0.001158455 0.000963907 0.000421121 ------------------------------------------------------------------- Cartesian Forces: Max 0.010803051 RMS 0.003090310 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 = 0.000004739 at pt 68 Maximum DWI gradient std dev = 0.017379601 at pt 11 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.79702 # 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 2.559941 -1.156144 -0.211679 2 6 0 1.466037 -1.387577 0.565571 3 6 0 0.535288 -0.323726 0.886188 4 6 0 0.801901 0.989863 0.363467 5 6 0 1.967537 1.182390 -0.472960 6 6 0 2.820199 0.155304 -0.742846 7 1 0 -0.891967 -1.619321 1.850430 8 1 0 3.260248 -1.955949 -0.453843 9 1 0 1.255334 -2.380301 0.961172 10 6 0 -0.683726 -0.610444 1.513577 11 6 0 -0.160448 1.995113 0.497748 12 1 0 2.142913 2.179896 -0.875960 13 1 0 3.702553 0.294868 -1.363177 14 1 0 -0.822545 2.061298 1.357566 15 1 0 -1.187197 0.129263 2.127115 16 1 0 -0.095915 2.910452 -0.081621 17 8 0 -1.663226 1.169631 -0.397961 18 16 0 -2.008149 -0.270107 -0.244090 19 8 0 -1.768934 -1.365591 -1.135899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361728 0.000000 3 C 2.448970 1.449437 0.000000 4 C 2.833169 2.476720 1.438692 0.000000 5 C 2.426511 2.816874 2.483346 1.447544 0.000000 6 C 1.438669 2.434377 2.846760 2.448254 1.361902 7 H 4.047529 2.695320 2.155315 3.447910 4.628659 8 H 1.090303 2.140431 3.447498 3.922917 3.394207 9 H 2.139191 1.089219 2.180273 3.452660 3.905987 10 C 3.714253 2.474699 1.400649 2.467959 3.766932 11 C 4.223059 3.754017 2.451927 1.398097 2.476108 12 H 3.427002 3.906793 3.457997 2.179604 1.090038 13 H 2.176452 3.398925 3.933684 3.446462 2.142537 14 H 4.925005 4.214214 2.784644 2.185184 3.450776 15 H 4.600355 3.432036 2.170726 2.794207 4.221588 16 H 4.858775 4.618615 3.434382 2.166296 2.719775 17 O 4.824839 4.154515 2.951714 2.586299 3.631560 18 S 4.653338 3.738216 2.783787 3.138954 4.238892 19 O 4.431388 3.655204 3.237862 3.795451 4.570876 6 7 8 9 10 6 C 0.000000 7 H 4.863594 0.000000 8 H 2.175903 4.760660 0.000000 9 H 3.432459 2.445562 2.490386 0.000000 10 C 4.237370 1.083820 4.608260 2.682816 0.000000 11 C 3.715942 3.927977 5.312022 4.622062 2.845111 12 H 2.139020 5.574741 4.304861 4.995823 4.635274 13 H 1.087583 5.924609 2.467528 4.306739 5.323039 14 H 4.616723 3.714120 6.007385 4.919605 2.679890 15 H 4.929155 1.794787 5.548803 3.690974 1.084932 16 H 4.065929 4.988523 5.923195 5.559259 3.909845 17 O 4.609654 3.664472 5.832064 4.792417 2.789636 18 S 4.872646 2.730065 5.535528 4.068894 2.226953 19 O 4.850541 3.122757 5.109442 3.817531 2.961021 11 12 13 14 15 11 C 0.000000 12 H 2.688250 0.000000 13 H 4.612662 2.494632 0.000000 14 H 1.087217 3.714384 5.567695 0.000000 15 H 2.681501 4.930840 6.009926 2.111382 0.000000 16 H 1.085209 2.485365 4.786651 1.822173 3.715430 17 O 1.934440 3.966839 5.521634 2.140956 2.772180 18 S 3.015882 4.861387 5.846680 3.066986 2.540880 19 O 4.068213 5.285886 5.722407 4.342417 3.635968 16 17 18 19 16 H 0.000000 17 O 2.363682 0.000000 18 S 3.714699 1.488453 0.000000 19 O 4.711160 2.642551 1.432701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895614 0.8229099 0.6961535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3536597372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= -0.000107 -0.000074 -0.000028 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) = -0.955740804943E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=9.27D-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=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-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 0.000879901 0.001315009 -0.000410055 2 6 -0.000866559 0.001202704 0.001132732 3 6 0.001803641 0.000461070 -0.003171258 4 6 0.000521591 -0.004036747 -0.001892760 5 6 -0.002011287 0.000126551 0.001546508 6 6 0.000189117 -0.001137927 0.000786187 7 1 -0.000263351 0.000007676 -0.000514094 8 1 -0.000039269 0.000002950 0.000014893 9 1 -0.000024242 0.000068360 0.000020863 10 6 -0.009700316 0.000507114 -0.009891916 11 6 -0.016067259 -0.007241172 -0.009349697 12 1 -0.000127172 -0.000027017 0.000080936 13 1 -0.000029215 0.000091151 0.000043484 14 1 0.000751100 0.000340430 0.000497967 15 1 0.000465394 -0.000262314 0.000429973 16 1 -0.001092354 -0.000677486 -0.000950806 17 8 0.016720237 0.009832191 0.008475902 18 16 0.007101097 -0.001737501 0.012610238 19 8 0.001788946 0.001164959 0.000540905 ------------------------------------------------------------------- Cartesian Forces: Max 0.016720237 RMS 0.004790634 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 = 0.000003857 at pt 69 Maximum DWI gradient std dev = 0.009310437 at pt 15 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 = 1.06273 # 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 2.561016 -1.154541 -0.212188 2 6 0 1.465037 -1.386120 0.566948 3 6 0 0.537544 -0.323170 0.882333 4 6 0 0.802558 0.984963 0.361164 5 6 0 1.965181 1.182546 -0.471031 6 6 0 2.820436 0.153891 -0.741886 7 1 0 -0.895524 -1.619168 1.843325 8 1 0 3.259661 -1.956019 -0.453703 9 1 0 1.254993 -2.379331 0.961406 10 6 0 -0.695401 -0.609841 1.501588 11 6 0 -0.179993 1.986205 0.486151 12 1 0 2.141156 2.179506 -0.874825 13 1 0 3.702046 0.296164 -1.362634 14 1 0 -0.813233 2.066655 1.367239 15 1 0 -1.180822 0.126311 2.134319 16 1 0 -0.111246 2.900896 -0.095093 17 8 0 -1.647952 1.178938 -0.390204 18 16 0 -2.005017 -0.270991 -0.238385 19 8 0 -1.767294 -1.364666 -1.135459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364497 0.000000 3 C 2.446138 1.445536 0.000000 4 C 2.828142 2.470478 1.432850 0.000000 5 C 2.425695 2.815242 2.477281 1.443357 0.000000 6 C 1.435226 2.433472 2.842054 2.445247 1.364901 7 H 4.048294 2.693641 2.157963 3.444094 4.624876 8 H 1.090322 2.141772 3.443996 3.918002 3.395081 9 H 2.140824 1.089120 2.179170 3.447239 3.904255 10 C 3.719944 2.478640 1.409189 2.467357 3.765976 11 C 4.226712 3.753030 2.450517 1.408373 2.482708 12 H 3.425089 3.905065 3.452905 2.178634 1.089929 13 H 2.174861 3.399643 3.929061 3.442813 2.144139 14 H 4.925063 4.213387 2.787650 2.189297 3.446805 15 H 4.598699 3.427050 2.173082 2.795561 4.219102 16 H 4.858114 4.615352 3.430873 2.171176 2.721324 17 O 4.815831 4.145644 2.941440 2.570443 3.614039 18 S 4.650807 3.732741 2.779091 3.133585 4.234308 19 O 4.430672 3.653302 3.235503 3.790089 4.567398 6 7 8 9 10 6 C 0.000000 7 H 4.861627 0.000000 8 H 2.174325 4.759766 0.000000 9 H 3.430602 2.445476 2.490064 0.000000 10 C 4.239998 1.084239 4.612795 2.688294 0.000000 11 C 3.723980 3.918243 5.315607 4.619844 2.834822 12 H 2.140609 5.571327 4.304760 4.993998 4.633989 13 H 1.087569 5.923202 2.468641 4.306681 5.325614 14 H 4.616343 3.717354 6.007179 4.920268 2.682455 15 H 4.927818 1.792420 5.545435 3.686077 1.085312 16 H 4.069292 4.980315 5.922942 5.555501 3.900757 17 O 4.597923 3.658442 5.823801 4.786984 2.772357 18 S 4.870220 2.716997 5.531955 4.063528 2.203956 19 O 4.848524 3.114146 5.107325 3.815836 2.944950 11 12 13 14 15 11 C 0.000000 12 H 2.697657 0.000000 13 H 4.620008 2.494256 0.000000 14 H 1.088017 3.710525 5.565482 0.000000 15 H 2.679053 4.930121 6.008322 2.118601 0.000000 16 H 1.085923 2.490321 4.788788 1.824050 3.716530 17 O 1.890657 3.948840 5.508847 2.138552 2.774789 18 S 2.991756 4.858060 5.844329 3.076193 2.543005 19 O 4.046910 5.282525 5.720459 4.352895 3.641210 16 17 18 19 16 H 0.000000 17 O 2.326736 0.000000 18 S 3.696995 1.500945 0.000000 19 O 4.692534 2.653218 1.434357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962915 0.8255290 0.6975919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6206010855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.126110929672E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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=7.63D-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=6.55D-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 0.001319535 0.001848293 -0.000636171 2 6 -0.001197260 0.001669391 0.001637718 3 6 0.002625145 0.000381122 -0.004353094 4 6 0.000879804 -0.005401304 -0.002764117 5 6 -0.002686280 0.000265334 0.002293454 6 6 0.000314835 -0.001717735 0.001102360 7 1 -0.000328838 0.000015028 -0.000665302 8 1 -0.000063883 -0.000006134 0.000007912 9 1 -0.000032219 0.000088355 0.000018223 10 6 -0.013230084 0.000760145 -0.013421423 11 6 -0.022619748 -0.010202755 -0.013090182 12 1 -0.000167205 -0.000038896 0.000106358 13 1 -0.000050053 0.000121408 0.000039485 14 1 0.001069778 0.000535462 0.000705522 15 1 0.000656761 -0.000350272 0.000621493 16 1 -0.001399108 -0.000873187 -0.001210032 17 8 0.023226130 0.014714444 0.011776459 18 16 0.009185145 -0.003117782 0.017174700 19 8 0.002497543 0.001309082 0.000656636 ------------------------------------------------------------------- Cartesian Forces: Max 0.023226130 RMS 0.006669478 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 = 0.000001563 at pt 71 Maximum DWI gradient std dev = 0.005942496 at pt 12 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 = 1.32845 # 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 2.562195 -1.152913 -0.212756 2 6 0 1.464007 -1.384676 0.568397 3 6 0 0.539900 -0.322887 0.878514 4 6 0 0.803371 0.980249 0.358699 5 6 0 1.962877 1.182811 -0.468981 6 6 0 2.820726 0.152350 -0.740912 7 1 0 -0.898819 -1.619018 1.836606 8 1 0 3.258995 -1.956166 -0.453676 9 1 0 1.254699 -2.378464 0.961547 10 6 0 -0.706862 -0.609216 1.489959 11 6 0 -0.199803 1.977243 0.474548 12 1 0 2.139498 2.179125 -0.873771 13 1 0 3.701459 0.297409 -1.362287 14 1 0 -0.803079 2.072616 1.376114 15 1 0 -1.174267 0.123163 2.141272 16 1 0 -0.125307 2.892099 -0.107308 17 8 0 -1.632718 1.188872 -0.382484 18 16 0 -2.002094 -0.272098 -0.232788 19 8 0 -1.765646 -1.363886 -1.135055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367455 0.000000 3 C 2.443255 1.441369 0.000000 4 C 2.823191 2.464404 1.427511 0.000000 5 C 2.424962 2.813719 2.471383 1.438938 0.000000 6 C 1.431607 2.432576 2.837351 2.442188 1.368101 7 H 4.049168 2.691880 2.160512 3.440618 4.621178 8 H 1.090315 2.143179 3.440321 3.913129 3.396076 9 H 2.142547 1.089032 2.177896 3.442103 3.902641 10 C 3.725799 2.482596 1.417838 2.467175 3.765144 11 C 4.230709 3.752276 2.449683 1.419076 2.489690 12 H 3.423170 3.903436 3.448083 2.177503 1.089812 13 H 2.173195 3.400462 3.924463 3.439037 2.145832 14 H 4.924796 4.212476 2.790991 2.192961 3.441895 15 H 4.596844 3.421696 2.175290 2.797001 4.216391 16 H 4.857562 4.612299 3.427897 2.175954 2.722680 17 O 4.807293 4.137273 2.931859 2.554879 3.596641 18 S 4.648545 3.727410 2.774762 3.128717 4.230076 19 O 4.430051 3.651416 3.233215 3.784986 4.564121 6 7 8 9 10 6 C 0.000000 7 H 4.859667 0.000000 8 H 2.172654 4.758832 0.000000 9 H 3.428677 2.445430 2.489657 0.000000 10 C 4.242716 1.084764 4.617360 2.693915 0.000000 11 C 3.732449 3.908571 5.319454 4.617892 2.824525 12 H 2.142321 5.568070 4.304693 4.992281 4.632907 13 H 1.087584 5.921838 2.469807 4.306638 5.328280 14 H 4.615320 3.721476 6.006635 4.921222 2.685972 15 H 4.926237 1.789941 5.541767 3.681000 1.085843 16 H 4.072688 4.972655 5.922765 5.552090 3.892130 17 O 4.586503 3.653384 5.815943 4.782205 2.756152 18 S 4.868053 2.704404 5.528466 4.058314 2.181544 19 O 4.846558 3.106002 5.105104 3.814130 2.929376 11 12 13 14 15 11 C 0.000000 12 H 2.707591 0.000000 13 H 4.627705 2.493837 0.000000 14 H 1.088972 3.705682 5.562469 0.000000 15 H 2.676783 4.929351 6.006496 2.126880 0.000000 16 H 1.086769 2.495022 4.790775 1.825230 3.717988 17 O 1.846423 3.930849 5.496195 2.135877 2.777635 18 S 2.967847 4.855114 5.842142 3.086080 2.545131 19 O 4.025646 5.279331 5.718459 4.363720 3.646280 16 17 18 19 16 H 0.000000 17 O 2.291068 0.000000 18 S 3.681063 1.514358 0.000000 19 O 4.675509 2.664696 1.435964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026522 0.8280478 0.6989215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8765254627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.166611859452E-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=6.26D-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=8.97D-05 Max=9.14D-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 0.001783529 0.002344767 -0.000837729 2 6 -0.001496505 0.002069339 0.002147651 3 6 0.003280415 0.000033846 -0.005426562 4 6 0.001125867 -0.006458554 -0.003763142 5 6 -0.003288418 0.000460038 0.003040008 6 6 0.000448970 -0.002276313 0.001430251 7 1 -0.000403984 0.000015675 -0.000822855 8 1 -0.000088481 -0.000017701 -0.000000837 9 1 -0.000032750 0.000100496 0.000014162 10 6 -0.016433147 0.000966239 -0.016705695 11 6 -0.028984516 -0.013190501 -0.016759071 12 1 -0.000202244 -0.000047603 0.000127184 13 1 -0.000073818 0.000151263 0.000031007 14 1 0.001390385 0.000734479 0.000835332 15 1 0.000822502 -0.000443704 0.000758517 16 1 -0.001648927 -0.001034990 -0.001414222 17 8 0.029532593 0.019778567 0.014940460 18 16 0.011044110 -0.004648277 0.021619623 19 8 0.003224419 0.001462934 0.000785919 ------------------------------------------------------------------- Cartesian Forces: Max 0.029532593 RMS 0.008494234 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 = 0.000003307 at pt 27 Maximum DWI gradient std dev = 0.004623335 at pt 12 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.59419 # 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 2.563448 -1.151298 -0.213331 2 6 0 1.462989 -1.383281 0.569892 3 6 0 0.542150 -0.322959 0.874779 4 6 0 0.804137 0.975863 0.356032 5 6 0 1.960647 1.183167 -0.466858 6 6 0 2.821046 0.150765 -0.739913 7 1 0 -0.902132 -1.618932 1.829913 8 1 0 3.258281 -1.956370 -0.453719 9 1 0 1.254494 -2.377711 0.961638 10 6 0 -0.718043 -0.608604 1.478560 11 6 0 -0.219747 1.968118 0.462889 12 1 0 2.137914 2.178774 -0.872776 13 1 0 3.700806 0.298641 -1.362074 14 1 0 -0.792405 2.078910 1.383841 15 1 0 -1.167837 0.119846 2.147608 16 1 0 -0.138371 2.883866 -0.118531 17 8 0 -1.617482 1.199292 -0.374788 18 16 0 -1.999304 -0.273359 -0.227217 19 8 0 -1.763963 -1.363157 -1.134655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370498 0.000000 3 C 2.440446 1.437075 0.000000 4 C 2.818539 2.458736 1.422911 0.000000 5 C 2.424330 2.812325 2.465875 1.434447 0.000000 6 C 1.427940 2.431708 2.832846 2.439222 1.371386 7 H 4.050158 2.690164 2.162817 3.437534 4.617621 8 H 1.090284 2.144593 3.436613 3.908517 3.397163 9 H 2.144295 1.088956 2.176461 3.437446 3.901167 10 C 3.731649 2.486505 1.426265 2.467314 3.764369 11 C 4.234880 3.751657 2.449322 1.429800 2.496937 12 H 3.421305 3.901929 3.443702 2.176218 1.089691 13 H 2.171524 3.401350 3.920078 3.435289 2.147546 14 H 4.924120 4.211423 2.794487 2.195917 3.436093 15 H 4.594816 3.416113 2.177206 2.798426 4.213489 16 H 4.857094 4.609428 3.425420 2.180368 2.723891 17 O 4.799117 4.129335 2.922786 2.539342 3.579350 18 S 4.646469 3.722201 2.770531 3.124102 4.226122 19 O 4.429471 3.649535 3.230789 3.779987 4.560970 6 7 8 9 10 6 C 0.000000 7 H 4.857766 0.000000 8 H 2.170967 4.757928 0.000000 9 H 3.426740 2.445544 2.489161 0.000000 10 C 4.245400 1.085404 4.621832 2.699602 0.000000 11 C 3.741114 3.898889 5.323388 4.616099 2.814139 12 H 2.144095 5.564978 4.304677 4.990697 4.631927 13 H 1.087626 5.920550 2.471034 4.306615 5.330903 14 H 4.613578 3.726266 6.005678 4.922349 2.690210 15 H 4.924421 1.787423 5.537878 3.675868 1.086544 16 H 4.076040 4.965375 5.922624 5.548966 3.883820 17 O 4.575288 3.648948 5.808399 4.777994 2.740871 18 S 4.866057 2.691864 5.525036 4.053254 2.159558 19 O 4.844594 3.097875 5.102795 3.812459 2.914136 11 12 13 14 15 11 C 0.000000 12 H 2.717894 0.000000 13 H 4.635557 2.493380 0.000000 14 H 1.090121 3.699873 5.558629 0.000000 15 H 2.674558 4.928478 6.004458 2.135935 0.000000 16 H 1.087780 2.499502 4.792605 1.825605 3.719541 17 O 1.801793 3.912847 5.483621 2.132429 2.780264 18 S 2.944025 4.852450 5.840063 3.096010 2.546711 19 O 4.004266 5.276221 5.716380 4.374308 3.650741 16 17 18 19 16 H 0.000000 17 O 2.256374 0.000000 18 S 3.666463 1.528485 0.000000 19 O 4.659642 2.676752 1.437528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087612 0.8305079 0.7001721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1283284029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.216092233787E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-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=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-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 0.002196048 0.002712711 -0.000950436 2 6 -0.001690367 0.002323672 0.002582027 3 6 0.003542489 -0.000574818 -0.006244861 4 6 0.001072020 -0.007000467 -0.004797766 5 6 -0.003721395 0.000676273 0.003667053 6 6 0.000564261 -0.002680109 0.001739672 7 1 -0.000494638 0.000007072 -0.000986628 8 1 -0.000107919 -0.000029381 -0.000008186 9 1 -0.000022601 0.000102418 0.000012040 10 6 -0.018870335 0.001080517 -0.019437989 11 6 -0.034242934 -0.015903018 -0.019916823 12 1 -0.000228041 -0.000050168 0.000143241 13 1 -0.000096804 0.000179073 0.000022401 14 1 0.001654677 0.000895193 0.000844646 15 1 0.000925022 -0.000530629 0.000801350 16 1 -0.001817158 -0.001149581 -0.001548283 17 8 0.034839159 0.024269141 0.017560879 18 16 0.012587225 -0.006023062 0.025573768 19 8 0.003911292 0.001695164 0.000943894 ------------------------------------------------------------------- Cartesian Forces: Max 0.034839159 RMS 0.010036730 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 = 0.000005446 at pt 28 Maximum DWI gradient std dev = 0.003863196 at pt 25 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.85993 # 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 2.564752 -1.149725 -0.213867 2 6 0 1.462023 -1.381965 0.571412 3 6 0 0.544138 -0.323419 0.871137 4 6 0 0.804685 0.971873 0.353130 5 6 0 1.958505 1.183601 -0.464698 6 6 0 2.821383 0.149210 -0.738875 7 1 0 -0.905683 -1.618953 1.822959 8 1 0 3.257552 -1.956612 -0.453792 9 1 0 1.254418 -2.377074 0.961719 10 6 0 -0.728930 -0.608032 1.467255 11 6 0 -0.239696 1.958759 0.451143 12 1 0 2.136391 2.178474 -0.871811 13 1 0 3.700103 0.299893 -1.361938 14 1 0 -0.781501 2.085302 1.390174 15 1 0 -1.161762 0.116378 2.153068 16 1 0 -0.150619 2.876054 -0.128984 17 8 0 -1.602233 1.210073 -0.367121 18 16 0 -1.996573 -0.274715 -0.221585 19 8 0 -1.762220 -1.362397 -1.134230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373539 0.000000 3 C 2.437805 1.432783 0.000000 4 C 2.814338 2.453629 1.419154 0.000000 5 C 2.423811 2.811076 2.460894 1.430025 0.000000 6 C 1.424333 2.430887 2.828668 2.436456 1.374662 7 H 4.051266 2.688599 2.164799 3.434841 4.614245 8 H 1.090231 2.145970 3.432983 3.904319 3.398320 9 H 2.146011 1.088890 2.174902 3.433379 3.899848 10 C 3.737371 2.490338 1.434247 2.467661 3.763602 11 C 4.239085 3.751100 2.449312 1.440237 2.504341 12 H 3.419545 3.900563 3.439856 2.174812 1.089567 13 H 2.169903 3.402277 3.916025 3.431684 2.149219 14 H 4.922982 4.210191 2.797974 2.197992 3.429467 15 H 4.592636 3.410413 2.178730 2.799743 4.210431 16 H 4.856680 4.606723 3.423384 2.184249 2.724978 17 O 4.791231 4.121792 2.914067 2.523638 3.562172 18 S 4.644501 3.717087 2.766158 3.119508 4.222373 19 O 4.428880 3.647648 3.228042 3.774924 4.557868 6 7 8 9 10 6 C 0.000000 7 H 4.855967 0.000000 8 H 2.169332 4.757115 0.000000 9 H 3.424838 2.445919 2.488576 0.000000 10 C 4.247958 1.086152 4.626136 2.705318 0.000000 11 C 3.749776 3.889144 5.327268 4.614381 2.803614 12 H 2.145879 5.562054 4.304727 4.989261 4.630973 13 H 1.087686 5.919358 2.472326 4.306612 5.333385 14 H 4.611082 3.731518 6.004268 4.923549 2.694950 15 H 4.922383 1.784915 5.533837 3.670768 1.087407 16 H 4.079269 4.958356 5.922482 5.546090 3.875730 17 O 4.564209 3.644862 5.801113 4.774295 2.726371 18 S 4.864155 2.679026 5.521642 4.048341 2.137803 19 O 4.842589 3.089408 5.100412 3.810863 2.899047 11 12 13 14 15 11 C 0.000000 12 H 2.728420 0.000000 13 H 4.643395 2.492886 0.000000 14 H 1.091487 3.693150 5.553969 0.000000 15 H 2.672287 4.927468 6.002222 2.145522 0.000000 16 H 1.088996 2.503762 4.794250 1.825142 3.721019 17 O 1.756870 3.894845 5.471092 2.127842 2.782361 18 S 2.920204 4.849982 5.838039 3.105455 2.547321 19 O 3.982657 5.273119 5.714195 4.384181 3.654265 16 17 18 19 16 H 0.000000 17 O 2.222473 0.000000 18 S 3.652872 1.543140 0.000000 19 O 4.644593 2.689173 1.439059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147328 0.8329458 0.7013690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3819379208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.272508183881E-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=8.04D-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=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002504310 0.002905508 -0.000938417 2 6 -0.001739947 0.002394476 0.002888801 3 6 0.003332007 -0.001341909 -0.006768483 4 6 0.000642995 -0.007019431 -0.005771070 5 6 -0.003942620 0.000878703 0.004099263 6 6 0.000642760 -0.002850481 0.002011105 7 1 -0.000598339 -0.000011592 -0.001149374 8 1 -0.000118406 -0.000038640 -0.000011524 9 1 -0.000001248 0.000094432 0.000014719 10 6 -0.020348256 0.001077031 -0.021461729 11 6 -0.037739742 -0.018047189 -0.022230179 12 1 -0.000242452 -0.000045545 0.000156072 13 1 -0.000115612 0.000203674 0.000017768 14 1 0.001822103 0.000990313 0.000731260 15 1 0.000948094 -0.000601817 0.000743676 16 1 -0.001888633 -0.001209360 -0.001609207 17 8 0.038538602 0.027606436 0.019326007 18 16 0.013785167 -0.007032890 0.028813564 19 8 0.004519219 0.002048281 0.001137749 ------------------------------------------------------------------- Cartesian Forces: Max 0.038538602 RMS 0.011139208 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 = 0.000006603 at pt 28 Maximum DWI gradient std dev = 0.003244566 at pt 24 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.12567 # 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 2.566091 -1.148210 -0.214325 2 6 0 1.461135 -1.380752 0.572946 3 6 0 0.545759 -0.324265 0.867557 4 6 0 0.804883 0.968278 0.349961 5 6 0 1.956453 1.184099 -0.462524 6 6 0 2.821725 0.147741 -0.737783 7 1 0 -0.909640 -1.619119 1.815524 8 1 0 3.256841 -1.956876 -0.453864 9 1 0 1.254505 -2.376557 0.961832 10 6 0 -0.739558 -0.607532 1.455900 11 6 0 -0.259516 1.949150 0.439300 12 1 0 2.134919 2.178241 -0.870839 13 1 0 3.699358 0.301196 -1.361824 14 1 0 -0.770600 2.091609 1.394976 15 1 0 -1.156199 0.112754 2.157495 16 1 0 -0.162130 2.868585 -0.138837 17 8 0 -1.586998 1.221104 -0.359507 18 16 0 -1.993838 -0.276129 -0.215803 19 8 0 -1.760383 -1.361527 -1.133753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376516 0.000000 3 C 2.435384 1.428591 0.000000 4 C 2.810657 2.449149 1.416234 0.000000 5 C 2.423412 2.809981 2.456488 1.425772 0.000000 6 C 1.420862 2.430124 2.824876 2.433951 1.377861 7 H 4.052498 2.687265 2.166443 3.432504 4.611076 8 H 1.090163 2.147281 3.429509 3.900610 3.399530 9 H 2.147659 1.088833 2.173272 3.429937 3.898691 10 C 3.742899 2.494098 1.441675 2.468112 3.762814 11 C 4.243221 3.750567 2.449549 1.450185 2.511794 12 H 3.417923 3.899350 3.436566 2.173329 1.089445 13 H 2.168369 3.403222 3.912356 3.428293 2.150809 14 H 4.921359 4.208760 2.801324 2.199107 3.422089 15 H 4.590316 3.404673 2.179814 2.800882 4.207242 16 H 4.856288 4.604182 3.421729 2.187511 2.725924 17 O 4.783605 4.114637 2.905599 2.507660 3.545141 18 S 4.642573 3.712029 2.761438 3.114720 4.218760 19 O 4.428230 3.645733 3.224817 3.769614 4.554737 6 7 8 9 10 6 C 0.000000 7 H 4.854302 0.000000 8 H 2.167798 4.756444 0.000000 9 H 3.423004 2.446635 2.487906 0.000000 10 C 4.250343 1.086998 4.630240 2.711058 0.000000 11 C 3.758276 3.879330 5.330999 4.612705 2.792945 12 H 2.147635 5.559301 4.304854 4.987986 4.629996 13 H 1.087757 5.918278 2.473681 4.306628 5.335666 14 H 4.607828 3.737070 6.002392 4.924751 2.700007 15 H 4.920136 1.782448 5.529691 3.665757 1.088411 16 H 4.082293 4.951543 5.922304 5.543451 3.867816 17 O 4.553244 3.640940 5.794069 4.771084 2.712521 18 S 4.862281 2.665595 5.518262 4.043558 2.116044 19 O 4.840495 3.080317 5.097963 3.809372 2.883903 11 12 13 14 15 11 C 0.000000 12 H 2.739026 0.000000 13 H 4.651074 2.492356 0.000000 14 H 1.093077 3.685574 5.548518 0.000000 15 H 2.669941 4.926307 5.999796 2.155455 0.000000 16 H 1.090452 2.507756 4.795652 1.823872 3.722354 17 O 1.711827 3.876885 5.458611 2.121908 2.783762 18 S 2.896360 4.847643 5.836022 3.114017 2.546648 19 O 3.960768 5.269959 5.711868 4.392982 3.656619 16 17 18 19 16 H 0.000000 17 O 2.189323 0.000000 18 S 3.640096 1.558165 0.000000 19 O 4.630132 2.701760 1.440564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206708 0.8353924 0.7025320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6420254122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.333189117879E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=5.60D-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=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-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 0.002687574 0.002923831 -0.000797194 2 6 -0.001647027 0.002284924 0.003050980 3 6 0.002703797 -0.002132786 -0.007042948 4 6 -0.000113210 -0.006651687 -0.006609152 5 6 -0.003962141 0.001041872 0.004312718 6 6 0.000679103 -0.002773909 0.002237549 7 1 -0.000706089 -0.000039612 -0.001299861 8 1 -0.000117889 -0.000043343 -0.000009206 9 1 0.000029602 0.000078773 0.000023926 10 6 -0.020886892 0.000945917 -0.022742057 11 6 -0.039120846 -0.019354642 -0.023486262 12 1 -0.000245248 -0.000034358 0.000167874 13 1 -0.000127912 0.000224246 0.000020084 14 1 0.001877307 0.001012091 0.000525471 15 1 0.000895459 -0.000653079 0.000604605 16 1 -0.001856822 -0.001210133 -0.001602039 17 8 0.040249990 0.029450078 0.020031596 18 16 0.014629176 -0.007599729 0.031248724 19 8 0.005032068 0.002531547 0.001365194 ------------------------------------------------------------------- Cartesian Forces: Max 0.040249990 RMS 0.011719940 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 = 0.000007101 at pt 19 Maximum DWI gradient std dev = 0.002859326 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.39141 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567461 -1.146759 -0.214672 2 6 0 1.460345 -1.379659 0.574491 3 6 0 0.546940 -0.325482 0.863970 4 6 0 0.804633 0.965021 0.346482 5 6 0 1.954481 1.184654 -0.460345 6 6 0 2.822067 0.146401 -0.736612 7 1 0 -0.914142 -1.619476 1.807406 8 1 0 3.256180 -1.957141 -0.453900 9 1 0 1.254794 -2.376160 0.962021 10 6 0 -0.750010 -0.607138 1.444328 11 6 0 -0.279051 1.939337 0.427369 12 1 0 2.133491 2.178095 -0.869812 13 1 0 3.698584 0.302580 -1.361676 14 1 0 -0.759863 2.097710 1.398195 15 1 0 -1.151252 0.108943 2.160798 16 1 0 -0.172899 2.861431 -0.148232 17 8 0 -1.571847 1.232290 -0.352007 18 16 0 -1.991037 -0.277577 -0.209764 19 8 0 -1.758410 -1.360472 -1.133196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379394 0.000000 3 C 2.433202 1.424568 0.000000 4 C 2.807503 2.445295 1.414071 0.000000 5 C 2.423136 2.809049 2.452651 1.421745 0.000000 6 C 1.417571 2.429431 2.821478 2.431721 1.380941 7 H 4.053865 2.686221 2.167776 3.430468 4.608128 8 H 1.090084 2.148510 3.426233 3.897400 3.400785 9 H 2.149216 1.088782 2.171624 3.427102 3.897703 10 C 3.748211 2.497813 1.448525 2.468575 3.761990 11 C 4.247215 3.750050 2.449957 1.459522 2.519176 12 H 3.416459 3.898301 3.433809 2.171816 1.089327 13 H 2.166943 3.404172 3.909070 3.425140 2.152289 14 H 4.919249 4.207125 2.804459 2.199257 3.414016 15 H 4.587861 3.398932 2.180446 2.801803 4.203941 16 H 4.855881 4.601810 3.420400 2.190133 2.726673 17 O 4.776254 4.107902 2.897328 2.491380 3.528313 18 S 4.640626 3.706977 2.756179 3.109539 4.215214 19 O 4.427474 3.643755 3.220949 3.763849 4.551479 6 7 8 9 10 6 C 0.000000 7 H 4.852794 0.000000 8 H 2.166396 4.755955 0.000000 9 H 3.421259 2.447761 2.487158 0.000000 10 C 4.252534 1.087931 4.634149 2.716855 0.000000 11 C 3.766484 3.869495 5.334513 4.611079 2.782183 12 H 2.149339 5.556718 4.305066 4.986879 4.628968 13 H 1.087833 5.917316 2.475100 4.306662 5.337718 14 H 4.603827 3.742823 6.000056 4.925912 2.705259 15 H 4.917687 1.780038 5.525468 3.660855 1.089539 16 H 4.085022 4.944946 5.922048 5.541059 3.860087 17 O 4.542417 3.637060 5.787287 4.768384 2.699209 18 S 4.860380 2.651295 5.514873 4.038880 2.093986 19 O 4.838255 3.070344 5.095446 3.808013 2.868451 11 12 13 14 15 11 C 0.000000 12 H 2.749553 0.000000 13 H 4.658459 2.491787 0.000000 14 H 1.094881 3.677202 5.542304 0.000000 15 H 2.667556 4.924990 5.997185 2.165628 0.000000 16 H 1.092173 2.511387 4.796723 1.821876 3.723571 17 O 1.666932 3.859041 5.446213 2.114586 2.784421 18 S 2.872550 4.845382 5.833976 3.121427 2.544445 19 O 3.938605 5.266662 5.709355 4.400461 3.657624 16 17 18 19 16 H 0.000000 17 O 2.157007 0.000000 18 S 3.628055 1.573421 0.000000 19 O 4.616109 2.714310 1.442048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266727 0.8378759 0.7036752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9122287082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= -0.000022 -0.000042 -0.000099 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) = -0.395186684699E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 0.002747898 0.002796467 -0.000541169 2 6 -0.001438380 0.002022938 0.003073869 3 6 0.001776680 -0.002836014 -0.007146877 4 6 -0.001072788 -0.006076406 -0.007265556 5 6 -0.003816051 0.001149593 0.004316249 6 6 0.000676118 -0.002479407 0.002420109 7 1 -0.000806019 -0.000076199 -0.001426219 8 1 -0.000105601 -0.000041897 -0.000000233 9 1 0.000067009 0.000058273 0.000040525 10 6 -0.020608597 0.000688447 -0.023302820 11 6 -0.038234256 -0.019587920 -0.023554293 12 1 -0.000237273 -0.000018053 0.000180721 13 1 -0.000132147 0.000240266 0.000031134 14 1 0.001825457 0.000967561 0.000272690 15 1 0.000782478 -0.000684791 0.000413651 16 1 -0.001721870 -0.001149803 -0.001534965 17 8 0.039751307 0.029639431 0.019547190 18 16 0.015095647 -0.007742011 0.032860012 19 8 0.005450388 0.003129525 0.001615983 ------------------------------------------------------------------- Cartesian Forces: Max 0.039751307 RMS 0.011746988 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= -0.0023865343 Current lowest Hessian eigenvalue = 0.0002656741 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007314 at pt 19 Maximum DWI gradient std dev = 0.002621097 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65715 # 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 2.568872 -1.145365 -0.214870 2 6 0 1.459664 -1.378702 0.576058 3 6 0 0.547616 -0.327067 0.860261 4 6 0 0.803854 0.962004 0.342619 5 6 0 1.952567 1.185263 -0.458155 6 6 0 2.822407 0.145224 -0.735325 7 1 0 -0.919333 -1.620089 1.798378 8 1 0 3.255611 -1.957380 -0.453857 9 1 0 1.255331 -2.375885 0.962342 10 6 0 -0.760425 -0.606893 1.432318 11 6 0 -0.298093 1.929434 0.415389 12 1 0 2.132100 2.178055 -0.868668 13 1 0 3.697794 0.304088 -1.361429 14 1 0 -0.749379 2.103542 1.399848 15 1 0 -1.146991 0.104868 2.162917 16 1 0 -0.182840 2.854614 -0.157296 17 8 0 -1.556902 1.243539 -0.344721 18 16 0 -1.988107 -0.279058 -0.203322 19 8 0 -1.756237 -1.359137 -1.132524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382156 0.000000 3 C 2.431253 1.420753 0.000000 4 C 2.804832 2.442025 1.412556 0.000000 5 C 2.422982 2.808286 2.449337 1.417965 0.000000 6 C 1.414487 2.428816 2.818444 2.429743 1.383881 7 H 4.055379 2.685509 2.168849 3.428675 4.605405 8 H 1.089998 2.149656 3.423166 3.894649 3.402080 9 H 2.150674 1.088734 2.170008 3.424820 3.896887 10 C 3.753318 2.501533 1.454828 2.468978 3.761122 11 C 4.251012 3.749572 2.450497 1.468163 2.526330 12 H 3.415163 3.897425 3.431534 2.170308 1.089215 13 H 2.165635 3.405123 3.906134 3.422210 2.153645 14 H 4.916655 4.205297 2.807350 2.198494 3.405279 15 H 4.585258 3.393192 2.180636 2.802492 4.200540 16 H 4.855416 4.599630 3.419369 2.192134 2.727125 17 O 4.769249 4.101665 2.889254 2.474847 3.511786 18 S 4.638607 3.701861 2.750165 3.103761 4.211661 19 O 4.426551 3.641656 3.216225 3.757367 4.547964 6 7 8 9 10 6 C 0.000000 7 H 4.851453 0.000000 8 H 2.165141 4.755679 0.000000 9 H 3.419619 2.449356 2.486340 0.000000 10 C 4.254532 1.088952 4.637889 2.722771 0.000000 11 C 3.774264 3.859755 5.337764 4.609562 2.771435 12 H 2.150977 5.554302 4.305365 4.985949 4.627870 13 H 1.087909 5.916476 2.476581 4.306715 5.339534 14 H 4.599090 3.748752 5.997271 4.927022 2.710652 15 H 4.915034 1.777694 5.521167 3.656046 1.090785 16 H 4.087349 4.938629 5.921671 5.538958 3.852598 17 O 4.531801 3.633144 5.780837 4.766268 2.686326 18 S 4.858404 2.635801 5.511453 4.034272 2.071231 19 O 4.835789 3.059198 5.092849 3.806808 2.852355 11 12 13 14 15 11 C 0.000000 12 H 2.759792 0.000000 13 H 4.665398 2.491176 0.000000 14 H 1.096874 3.668057 5.535344 0.000000 15 H 2.665243 4.923520 5.994384 2.176021 0.000000 16 H 1.094171 2.514504 4.797336 1.819279 3.724792 17 O 1.622597 3.841430 5.433976 2.105996 2.784394 18 S 2.848927 4.843160 5.831873 3.127520 2.540464 19 O 3.916238 5.263128 5.706590 4.406451 3.657105 16 17 18 19 16 H 0.000000 17 O 2.125733 0.000000 18 S 3.616768 1.588784 0.000000 19 O 4.602428 2.726589 1.443520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328396 0.8404254 0.7048084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1954758317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.455474557617E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=6.02D-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=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-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 0.002698075 0.002561201 -0.000191119 2 6 -0.001149937 0.001644619 0.002970666 3 6 0.000676820 -0.003383586 -0.007154454 4 6 -0.002084228 -0.005447688 -0.007710819 5 6 -0.003542030 0.001191015 0.004129719 6 6 0.000641722 -0.002014118 0.002562005 7 1 -0.000885558 -0.000120565 -0.001517574 8 1 -0.000081344 -0.000033091 0.000016357 9 1 0.000107666 0.000035786 0.000064712 10 6 -0.019645165 0.000311119 -0.023172159 11 6 -0.035040154 -0.018550129 -0.022353380 12 1 -0.000219548 0.000001799 0.000196216 13 1 -0.000127116 0.000251223 0.000051984 14 1 0.001683684 0.000871884 0.000020089 15 1 0.000628485 -0.000700168 0.000200800 16 1 -0.001489060 -0.001028294 -0.001416489 17 8 0.036917560 0.028122598 0.017789747 18 16 0.015126570 -0.007525890 0.033640504 19 8 0.005783560 0.003812284 0.001873194 ------------------------------------------------------------------- Cartesian Forces: Max 0.036917560 RMS 0.011217083 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 = 0.000007438 at pt 29 Maximum DWI gradient std dev = 0.002561226 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 = 2.92287 # 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 2.570344 -1.144008 -0.214867 2 6 0 1.459103 -1.377903 0.577664 3 6 0 0.547704 -0.329047 0.856256 4 6 0 0.802456 0.959088 0.338247 5 6 0 1.950680 1.185924 -0.455937 6 6 0 2.822751 0.144247 -0.733861 7 1 0 -0.925386 -1.621070 1.788121 8 1 0 3.255196 -1.957551 -0.453670 9 1 0 1.256185 -2.375736 0.962876 10 6 0 -0.771002 -0.606870 1.419566 11 6 0 -0.316322 1.919656 0.403435 12 1 0 2.130739 2.178150 -0.867311 13 1 0 3.697008 0.305777 -1.360988 14 1 0 -0.739156 2.109103 1.399996 15 1 0 -1.143479 0.100383 2.163785 16 1 0 -0.191766 2.848210 -0.166160 17 8 0 -1.542383 1.254745 -0.337830 18 16 0 -1.984978 -0.280585 -0.196264 19 8 0 -1.753757 -1.357392 -1.131690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384799 0.000000 3 C 2.429514 1.417166 0.000000 4 C 2.802566 2.439268 1.411568 0.000000 5 C 2.422950 2.807702 2.446493 1.414426 0.000000 6 C 1.411619 2.428286 2.815727 2.427956 1.386665 7 H 4.057052 2.685167 2.169720 3.427066 4.602908 8 H 1.089908 2.150719 3.420299 3.892280 3.403411 9 H 2.152033 1.088685 2.168467 3.423022 3.896252 10 C 3.758255 2.505326 1.460647 2.469260 3.760210 11 C 4.254548 3.749184 2.451174 1.476010 2.533018 12 H 3.414040 3.896737 3.429682 2.168829 1.089111 13 H 2.164450 3.406078 3.903497 3.419450 2.154863 14 H 4.913585 4.203307 2.810025 2.196911 3.395875 15 H 4.582464 3.387409 2.180400 2.802968 4.197042 16 H 4.854836 4.597681 3.418642 2.193556 2.727130 17 O 4.762737 4.096081 2.881441 2.458203 3.495736 18 S 4.636465 3.696589 2.743106 3.097141 4.208026 19 O 4.425376 3.639338 3.210319 3.749803 4.544002 6 7 8 9 10 6 C 0.000000 7 H 4.850285 0.000000 8 H 2.164041 4.755640 0.000000 9 H 3.418094 2.451490 2.485463 0.000000 10 C 4.256346 1.090077 4.641511 2.728908 0.000000 11 C 3.781441 3.850331 5.340702 4.608269 2.760904 12 H 2.152544 5.552052 4.305755 4.985209 4.626688 13 H 1.087982 5.915754 2.478120 4.306794 5.341116 14 H 4.593603 3.754932 5.994048 4.928108 2.716231 15 H 4.912154 1.775412 5.516748 3.651265 1.092158 16 H 4.089133 4.932735 5.921110 5.537228 3.845468 17 O 4.521552 3.629141 5.774862 4.764893 2.673776 18 S 4.856310 2.618668 5.507985 4.029690 2.047220 19 O 4.832971 3.046477 5.090139 3.805783 2.835137 11 12 13 14 15 11 C 0.000000 12 H 2.769426 0.000000 13 H 4.671681 2.490520 0.000000 14 H 1.099006 3.658108 5.527619 0.000000 15 H 2.663226 4.921906 5.991371 2.186734 0.000000 16 H 1.096433 2.516868 4.797305 1.816249 3.726252 17 O 1.579495 3.824245 5.422048 2.096459 2.783837 18 S 2.825794 4.840952 5.829697 3.132209 2.534381 19 O 3.893824 5.259207 5.703468 4.410832 3.654819 16 17 18 19 16 H 0.000000 17 O 2.095893 0.000000 18 S 3.606367 1.604111 0.000000 19 O 4.589025 2.738275 1.444990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392889 0.8430759 0.7059366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4941060073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.511086254115E-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=5.36D-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 0.002553902 0.002254444 0.000232775 2 6 -0.000818245 0.001184628 0.002752128 3 6 -0.000485079 -0.003746408 -0.007119059 4 6 -0.002994604 -0.004867331 -0.007917893 5 6 -0.003165111 0.001156602 0.003769671 6 6 0.000587852 -0.001430111 0.002663943 7 1 -0.000931500 -0.000172373 -0.001563203 8 1 -0.000044841 -0.000015956 0.000042091 9 1 0.000148189 0.000013812 0.000096157 10 6 -0.018086558 -0.000178693 -0.022342765 11 6 -0.029605403 -0.016117458 -0.019860639 12 1 -0.000192682 0.000023699 0.000215295 13 1 -0.000111296 0.000256278 0.000083406 14 1 0.001474072 0.000743618 -0.000191159 15 1 0.000453319 -0.000703848 -0.000006862 16 1 -0.001169225 -0.000848971 -0.001254120 17 8 0.031726571 0.024935736 0.014737575 18 16 0.014617304 -0.007027801 0.033550331 19 8 0.006043335 0.004540130 0.002112326 ------------------------------------------------------------------- Cartesian Forces: Max 0.033550331 RMS 0.010156861 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 = 0.000007436 at pt 29 Maximum DWI gradient std dev = 0.002789418 at pt 36 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.18855 # 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 2.571922 -1.142660 -0.214568 2 6 0 1.458677 -1.377298 0.579336 3 6 0 0.547056 -0.331507 0.851673 4 6 0 0.800324 0.956084 0.333163 5 6 0 1.948783 1.186635 -0.453671 6 6 0 2.823110 0.143524 -0.732123 7 1 0 -0.932537 -1.622616 1.776155 8 1 0 3.255048 -1.957579 -0.453210 9 1 0 1.257467 -2.375725 0.963760 10 6 0 -0.782001 -0.607195 1.405644 11 6 0 -0.333177 1.910396 0.391658 12 1 0 2.129412 2.178429 -0.865586 13 1 0 3.696276 0.307736 -1.360195 14 1 0 -0.729133 2.114460 1.398721 15 1 0 -1.140795 0.095216 2.163291 16 1 0 -0.199319 2.842383 -0.174960 17 8 0 -1.528694 1.265746 -0.331654 18 16 0 -1.981576 -0.282196 -0.188266 19 8 0 -1.750788 -1.355027 -1.130625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387319 0.000000 3 C 2.427946 1.413824 0.000000 4 C 2.800588 2.436945 1.410989 0.000000 5 C 2.423032 2.807322 2.444078 1.411106 0.000000 6 C 1.408981 2.427859 2.813270 2.426262 1.389267 7 H 4.058888 2.685230 2.170443 3.425598 4.600654 8 H 1.089819 2.151704 3.417609 3.890178 3.404763 9 H 2.153299 1.088634 2.167042 3.421634 3.895823 10 C 3.763058 2.509279 1.466042 2.469374 3.759263 11 C 4.257729 3.748985 2.452050 1.482887 2.538848 12 H 3.413103 3.896264 3.428208 2.167395 1.089016 13 H 2.163396 3.407047 3.901100 3.416776 2.155918 14 H 4.910040 4.201223 2.812592 2.194649 3.385771 15 H 4.579391 3.381489 2.179742 2.803285 4.193468 16 H 4.854061 4.596044 3.418279 2.194447 2.726449 17 O 4.757013 4.091450 2.874059 2.441761 3.480516 18 S 4.634160 3.691043 2.734572 3.089368 4.204240 19 O 4.423809 3.636637 3.202683 3.740599 4.539288 6 7 8 9 10 6 C 0.000000 7 H 4.849287 0.000000 8 H 2.163100 4.755853 0.000000 9 H 3.416705 2.454237 2.484548 0.000000 10 C 4.257986 1.091338 4.645067 2.735396 0.000000 11 C 3.787725 3.841645 5.343256 4.607415 2.750977 12 H 2.154035 5.549979 4.306237 4.984687 4.625420 13 H 1.088053 5.915138 2.479709 4.306915 5.342465 14 H 4.587320 3.761591 5.990397 4.929252 2.722177 15 H 4.909002 1.773187 5.512122 3.646380 1.093683 16 H 4.090152 4.927542 5.920280 5.536024 3.838934 17 O 4.511978 3.625037 5.769644 4.764567 2.661515 18 S 4.854073 2.599261 5.504484 4.025100 2.021177 19 O 4.829596 3.031585 5.087274 3.804980 2.816107 11 12 13 14 15 11 C 0.000000 12 H 2.777921 0.000000 13 H 4.676964 2.489818 0.000000 14 H 1.101181 3.647253 5.519068 0.000000 15 H 2.661918 4.920175 5.988103 2.198040 0.000000 16 H 1.098897 2.518092 4.796341 1.813021 3.728367 17 O 1.538836 3.807862 5.410729 2.086579 2.783048 18 S 2.803746 4.838767 5.827474 3.135460 2.525702 19 O 3.871686 5.254665 5.699824 4.413469 3.650366 16 17 18 19 16 H 0.000000 17 O 2.068230 0.000000 18 S 3.597168 1.619194 0.000000 19 O 4.575872 2.748842 1.446467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461648 0.8458681 0.7070565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8092635465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= -0.000028 -0.000053 -0.000198 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) = -0.559349310219E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=9.15D-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=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-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 0.002332651 0.001908354 0.000711405 2 6 -0.000480280 0.000674096 0.002420908 3 6 -0.001607361 -0.003919885 -0.007068052 4 6 -0.003657605 -0.004379452 -0.007848474 5 6 -0.002693725 0.001036616 0.003243966 6 6 0.000533431 -0.000784527 0.002720226 7 1 -0.000928157 -0.000231872 -0.001549948 8 1 0.000004632 0.000010230 0.000079644 9 1 0.000184839 -0.000005548 0.000133557 10 6 -0.015959100 -0.000775348 -0.020738590 11 6 -0.022235275 -0.012333640 -0.016190585 12 1 -0.000156514 0.000046030 0.000237625 13 1 -0.000082193 0.000253745 0.000126044 14 1 0.001219398 0.000602631 -0.000330463 15 1 0.000277788 -0.000700682 -0.000182742 16 1 -0.000783471 -0.000622519 -0.001055421 17 8 0.024389530 0.020269076 0.010519133 18 16 0.013403415 -0.006307304 0.032475375 19 8 0.006237996 0.005260001 0.002296393 ------------------------------------------------------------------- Cartesian Forces: Max 0.032475375 RMS 0.008655079 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 = 0.000007036 at pt 29 Maximum DWI gradient std dev = 0.003423152 at pt 36 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 = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 3.45410 # 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 2.573673 -1.141275 -0.213801 2 6 0 1.458410 -1.376968 0.581089 3 6 0 0.545406 -0.334619 0.846054 4 6 0 0.797294 0.952736 0.327060 5 6 0 1.946858 1.187380 -0.451358 6 6 0 2.823521 0.143148 -0.729951 7 1 0 -0.941032 -1.625107 1.761817 8 1 0 3.255404 -1.957318 -0.452208 9 1 0 1.259363 -2.375877 0.965225 10 6 0 -0.793673 -0.608115 1.390059 11 6 0 -0.347620 1.902385 0.380374 12 1 0 2.128162 2.178979 -0.863233 13 1 0 3.695731 0.310087 -1.358752 14 1 0 -0.719232 2.119753 1.396110 15 1 0 -1.139048 0.088882 2.161295 16 1 0 -0.204829 2.837460 -0.183808 17 8 0 -1.516637 1.276227 -0.326788 18 16 0 -1.977866 -0.283942 -0.178866 19 8 0 -1.747017 -1.351692 -1.129228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389681 0.000000 3 C 2.426490 1.410772 0.000000 4 C 2.798738 2.434980 1.410703 0.000000 5 C 2.423213 2.807207 2.442094 1.408009 0.000000 6 C 1.406619 2.427572 2.811025 2.424521 1.391608 7 H 4.060826 2.685705 2.171055 3.424263 4.598710 8 H 1.089735 2.152602 3.415074 3.888184 3.406086 9 H 2.154473 1.088576 2.165796 3.420588 3.895658 10 C 3.767711 2.513453 1.471011 2.469290 3.758341 11 C 4.260383 3.749158 2.453271 1.488457 2.543155 12 H 3.412378 3.896074 3.427091 2.166028 1.088935 13 H 2.162493 3.408041 3.898893 3.414074 2.156749 14 H 4.906051 4.199220 2.815282 2.191951 3.374980 15 H 4.575879 3.375286 2.178668 2.803583 4.189925 16 H 4.852969 4.594871 3.418414 2.194863 2.724721 17 O 4.752654 4.088348 2.867473 2.426199 3.466873 18 S 4.631711 3.685137 2.723955 3.080072 4.200297 19 O 4.421611 3.633261 3.192393 3.728898 4.533332 6 7 8 9 10 6 C 0.000000 7 H 4.848452 0.000000 8 H 2.162319 4.756295 0.000000 9 H 3.415508 2.457631 2.483644 0.000000 10 C 4.259452 1.092791 4.648583 2.742339 0.000000 11 C 3.792607 3.834543 5.345305 4.607382 2.742450 12 H 2.155433 5.548144 4.306805 4.984454 4.624103 13 H 1.088122 5.914600 2.481297 4.307106 5.343576 14 H 4.580196 3.769207 5.986361 4.930638 2.728890 15 H 4.905527 1.771032 5.507136 3.641153 1.095396 16 H 4.090048 4.923612 5.919050 5.535614 3.833508 17 O 4.503707 3.620958 5.765754 4.765851 2.649714 18 S 4.851744 2.576820 5.501093 4.020546 1.992217 19 O 4.825327 3.013720 5.084226 3.804472 2.794384 11 12 13 14 15 11 C 0.000000 12 H 2.784342 0.000000 13 H 4.680669 2.489090 0.000000 14 H 1.103207 3.635353 5.509633 0.000000 15 H 2.662110 4.918428 5.984543 2.210473 0.000000 16 H 1.101389 2.517551 4.794005 1.809932 3.731883 17 O 1.502914 3.793058 5.400663 2.077444 2.782610 18 S 2.783967 4.836714 5.825350 3.137270 2.513755 19 O 3.850483 5.249132 5.695410 4.414137 3.643133 16 17 18 19 16 H 0.000000 17 O 2.044194 0.000000 18 S 3.589824 1.633628 0.000000 19 O 4.563020 2.757343 1.447953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536135 0.8488315 0.7081421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1377722133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.598418500018E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=6.18D-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=4.56D-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 0.002060350 0.001553769 0.001218100 2 6 -0.000179981 0.000147504 0.001971153 3 6 -0.002564111 -0.003908440 -0.006994099 4 6 -0.003939854 -0.003966490 -0.007449686 5 6 -0.002128164 0.000824800 0.002560291 6 6 0.000511574 -0.000154410 0.002715647 7 1 -0.000855057 -0.000299179 -0.001459341 8 1 0.000067825 0.000045060 0.000132997 9 1 0.000212466 -0.000020515 0.000172683 10 6 -0.013235701 -0.001469455 -0.018195825 11 6 -0.013829543 -0.007639224 -0.011798159 12 1 -0.000110591 0.000065954 0.000260036 13 1 -0.000036132 0.000240578 0.000179716 14 1 0.000942648 0.000469802 -0.000384020 15 1 0.000128731 -0.000695083 -0.000295285 16 1 -0.000376515 -0.000376375 -0.000833738 17 8 0.015707401 0.014673247 0.005637453 18 16 0.011260718 -0.005382765 0.030196811 19 8 0.006363937 0.005891221 0.002365265 ------------------------------------------------------------------- Cartesian Forces: Max 0.030196811 RMS 0.006926369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005850 at pt 33 Maximum DWI gradient std dev = 0.004438205 at pt 36 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 = 0.26518 NET REACTION COORDINATE UP TO THIS POINT = 3.71928 # 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 2.575689 -1.139816 -0.212266 2 6 0 1.458335 -1.377078 0.582856 3 6 0 0.542393 -0.338607 0.838780 4 6 0 0.793242 0.948769 0.319642 5 6 0 1.944966 1.188093 -0.449105 6 6 0 2.824082 0.143256 -0.727139 7 1 0 -0.950732 -1.629206 1.744648 8 1 0 3.256744 -1.956499 -0.450096 9 1 0 1.262106 -2.376239 0.967599 10 6 0 -0.805874 -0.610092 1.372773 11 6 0 -0.358022 1.896801 0.370129 12 1 0 2.127148 2.179908 -0.859906 13 1 0 3.695717 0.312930 -1.356124 14 1 0 -0.709562 2.125178 1.392265 15 1 0 -1.138247 0.080644 2.157901 16 1 0 -0.207262 2.833978 -0.192704 17 8 0 -1.507598 1.285589 -0.324150 18 16 0 -1.974043 -0.285829 -0.167666 19 8 0 -1.741985 -1.346881 -1.127413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391759 0.000000 3 C 2.425062 1.408143 0.000000 4 C 2.796825 2.433350 1.410591 0.000000 5 C 2.423440 2.807464 2.440629 1.405246 0.000000 6 C 1.404658 2.427502 2.808985 2.422584 1.393497 7 H 4.062593 2.686436 2.171558 3.423163 4.597259 8 H 1.089665 2.153367 3.412693 3.886119 3.407231 9 H 2.155533 1.088511 2.164838 3.419848 3.895870 10 C 3.771992 2.517713 1.475356 2.469070 3.757636 11 C 4.262263 3.750025 2.455083 1.492221 2.545027 12 H 3.411919 3.896283 3.426354 2.164796 1.088874 13 H 2.161791 3.409053 3.896865 3.411281 2.157249 14 H 4.901794 4.197704 2.818506 2.189265 3.363821 15 H 4.571710 3.368673 2.177246 2.804191 4.186779 16 H 4.851415 4.594420 3.419245 2.194884 2.721536 17 O 4.750615 4.087690 2.862321 2.412837 3.456199 18 S 4.629401 3.679039 2.710751 3.069132 4.196461 19 O 4.418448 3.628771 3.178193 3.713671 4.525461 6 7 8 9 10 6 C 0.000000 7 H 4.847739 0.000000 8 H 2.161694 4.756771 0.000000 9 H 3.414639 2.461405 2.482865 0.000000 10 C 4.260721 1.094472 4.651937 2.749542 0.000000 11 C 3.795353 3.830580 5.346702 4.608758 2.736856 12 H 2.156686 5.546747 4.307412 4.984631 4.622940 13 H 1.088190 5.914065 2.482719 4.307410 5.344452 14 H 4.572366 3.778590 5.982137 4.932603 2.737035 15 H 4.901778 1.769047 5.501594 3.635214 1.097275 16 H 4.088355 4.922001 5.917284 5.536397 3.830231 17 O 4.497863 3.617466 5.764195 4.769576 2.639237 18 S 4.849653 2.551230 5.498367 4.016379 1.960286 19 O 4.819719 2.992411 5.081110 3.804368 2.769493 11 12 13 14 15 11 C 0.000000 12 H 2.787329 0.000000 13 H 4.682029 2.488423 0.000000 14 H 1.104762 3.622457 5.499488 0.000000 15 H 2.665203 4.916998 5.980763 2.224880 0.000000 16 H 1.103544 2.514445 4.789829 1.807437 3.738037 17 O 1.475510 3.781298 5.393099 2.070713 2.783683 18 S 2.768506 4.835166 5.823841 3.137715 2.498223 19 O 3.831378 5.242136 5.689981 4.412467 3.632577 16 17 18 19 16 H 0.000000 17 O 2.026243 0.000000 18 S 3.585434 1.646637 0.000000 19 O 4.550674 2.762257 1.449412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616180 0.8519007 0.7091116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4634346430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000020 -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) = -0.628158256411E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=5.71D-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 0.001794185 0.001225450 0.001694275 2 6 0.000026540 -0.000337396 0.001404010 3 6 -0.003155232 -0.003715201 -0.006829129 4 6 -0.003767720 -0.003549059 -0.006699733 5 6 -0.001499577 0.000536156 0.001768992 6 6 0.000574742 0.000339538 0.002630738 7 1 -0.000692883 -0.000369783 -0.001273201 8 1 0.000142195 0.000083928 0.000204498 9 1 0.000223074 -0.000029818 0.000201647 10 6 -0.009949909 -0.002215252 -0.014569994 11 6 -0.006336989 -0.003198678 -0.007736026 12 1 -0.000057150 0.000077600 0.000272590 13 1 0.000028935 0.000213454 0.000240390 14 1 0.000673469 0.000365540 -0.000366737 15 1 0.000044792 -0.000688428 -0.000305159 16 1 -0.000035111 -0.000166313 -0.000622058 17 8 0.007564510 0.009336734 0.001264392 18 16 0.008032239 -0.004221367 0.026488971 19 8 0.006389892 0.006312897 0.002231535 ------------------------------------------------------------------- Cartesian Forces: Max 0.026488971 RMS 0.005316580 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 = 0.000003888 at pt 33 Maximum DWI gradient std dev = 0.004971848 at pt 36 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 = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 3.98382 # 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 2.578084 -1.138289 -0.209626 2 6 0 1.458444 -1.377834 0.584361 3 6 0 0.537911 -0.343551 0.829437 4 6 0 0.788319 0.944114 0.310948 5 6 0 1.943302 1.188623 -0.447198 6 6 0 2.825015 0.143914 -0.723550 7 1 0 -0.960282 -1.635705 1.725515 8 1 0 3.259798 -1.954799 -0.445967 9 1 0 1.265751 -2.376860 0.971027 10 6 0 -0.817403 -0.613742 1.355336 11 6 0 -0.363361 1.894503 0.361226 12 1 0 2.126681 2.181224 -0.855456 13 1 0 3.696894 0.316176 -1.351605 14 1 0 -0.700597 2.130901 1.387262 15 1 0 -1.137745 0.069784 2.154245 16 1 0 -0.206047 2.832249 -0.201638 17 8 0 -1.502805 1.293240 -0.324351 18 16 0 -1.970859 -0.287676 -0.154964 19 8 0 -1.735301 -1.340160 -1.125268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393339 0.000000 3 C 2.423544 1.406124 0.000000 4 C 2.794755 2.432131 1.410537 0.000000 5 C 2.423614 2.808185 2.439770 1.403052 0.000000 6 C 1.403259 2.427728 2.807176 2.420462 1.394706 7 H 4.063524 2.686813 2.171912 3.422583 4.596554 8 H 1.089624 2.153913 3.410490 3.883919 3.407971 9 H 2.156437 1.088437 2.164288 3.419432 3.896550 10 C 3.775392 2.521451 1.478664 2.469009 3.757544 11 C 4.263308 3.751926 2.457722 1.494033 2.544113 12 H 3.411748 3.896987 3.426010 2.163828 1.088834 13 H 2.161323 3.410028 3.895043 3.408547 2.157360 14 H 4.897694 4.197300 2.822762 2.187187 3.353108 15 H 4.566696 3.361596 2.175726 2.805694 4.184753 16 H 4.849393 4.594901 3.420861 2.194666 2.716893 17 O 4.751752 4.090157 2.859166 2.403069 3.449882 18 S 4.628111 3.673576 2.695569 3.057359 4.193508 19 O 4.414118 3.622741 3.159366 3.694493 4.515157 6 7 8 9 10 6 C 0.000000 7 H 4.847003 0.000000 8 H 2.161177 4.756704 0.000000 9 H 3.414264 2.464505 2.482384 0.000000 10 C 4.261809 1.096291 4.654749 2.756049 0.000000 11 C 3.795661 3.831444 5.347520 4.611985 2.736001 12 H 2.157708 5.546143 4.307938 4.985316 4.622452 13 H 1.088255 5.913357 2.483659 4.307844 5.345199 14 H 4.564382 3.790669 5.978161 4.935553 2.747313 15 H 4.898027 1.767483 5.495309 3.628066 1.099128 16 H 4.084957 4.923961 5.915032 5.538605 3.830506 17 O 4.495590 3.615936 5.766015 4.776247 2.632053 18 S 4.848708 2.524807 5.497613 4.013500 1.928156 19 O 4.812519 2.969000 5.078410 3.804669 2.742921 11 12 13 14 15 11 C 0.000000 12 H 2.786186 0.000000 13 H 4.680874 2.487999 0.000000 14 H 1.105605 3.609130 5.489312 0.000000 15 H 2.672861 4.916600 5.977075 2.242224 0.000000 16 H 1.104957 2.508572 4.783931 1.805843 3.748260 17 O 1.459405 3.774090 5.389506 2.067567 2.788109 18 S 2.759058 4.834872 5.824089 3.137123 2.480787 19 O 3.815092 5.233340 5.683610 4.408138 3.619423 16 17 18 19 16 H 0.000000 17 O 2.016231 0.000000 18 S 3.584782 1.657426 0.000000 19 O 4.538800 2.762303 1.450758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697484 0.8547927 0.7098186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7528981679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000097 -0.000081 -0.000221 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) = -0.650349102690E-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=8.73D-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=5.87D-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 0.001633493 0.000949440 0.002037460 2 6 0.000109245 -0.000694385 0.000766023 3 6 -0.003167330 -0.003351898 -0.006425714 4 6 -0.003245740 -0.003047222 -0.005731739 5 6 -0.000921385 0.000227723 0.001013752 6 6 0.000761805 0.000574694 0.002475079 7 1 -0.000455877 -0.000424441 -0.001005753 8 1 0.000215602 0.000115120 0.000284823 9 1 0.000208507 -0.000034139 0.000199103 10 6 -0.006467918 -0.002865540 -0.010162659 11 6 -0.001890200 -0.000470877 -0.005173269 12 1 -0.000007310 0.000072365 0.000258799 13 1 0.000104282 0.000175257 0.000296715 14 1 0.000452857 0.000296645 -0.000326890 15 1 0.000058434 -0.000675337 -0.000197122 16 1 0.000145678 -0.000051436 -0.000474773 17 8 0.002168981 0.005592021 -0.001257367 18 16 0.004051342 -0.002817304 0.021582548 19 8 0.006245535 0.006429315 0.001840985 ------------------------------------------------------------------- Cartesian Forces: Max 0.021582548 RMS 0.004042100 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 = 0.000002031 at pt 33 Maximum DWI gradient std dev = 0.004023767 at pt 35 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 = 0.26433 NET REACTION COORDINATE UP TO THIS POINT = 4.24815 # 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 2.581111 -1.136745 -0.205710 2 6 0 1.458678 -1.379337 0.585168 3 6 0 0.532500 -0.349260 0.818236 4 6 0 0.782910 0.938975 0.301281 5 6 0 1.942032 1.188788 -0.445929 6 6 0 2.826692 0.144970 -0.719130 7 1 0 -0.967404 -1.645042 1.706571 8 1 0 3.265276 -1.952100 -0.438903 9 1 0 1.269954 -2.377808 0.974987 10 6 0 -0.826476 -0.619476 1.340524 11 6 0 -0.365103 1.894643 0.352830 12 1 0 2.126971 2.182655 -0.850319 13 1 0 3.700036 0.319608 -1.344588 14 1 0 -0.692652 2.137032 1.380935 15 1 0 -1.135835 0.055946 2.152633 16 1 0 -0.202347 2.831553 -0.211274 17 8 0 -1.501876 1.299338 -0.326726 18 16 0 -1.969416 -0.289089 -0.141787 19 8 0 -1.726864 -1.331343 -1.123138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394344 0.000000 3 C 2.421860 1.404701 0.000000 4 C 2.792702 2.431425 1.410495 0.000000 5 C 2.423681 2.809281 2.439361 1.401532 0.000000 6 C 1.402392 2.428203 2.805543 2.418415 1.395284 7 H 4.062898 2.685892 2.172073 3.422803 4.596592 8 H 1.089616 2.154199 3.408454 3.881794 3.408255 9 H 2.157177 1.088356 2.164120 3.419377 3.897601 10 C 3.777573 2.523863 1.480749 2.469598 3.758439 11 C 4.263972 3.754878 2.461177 1.494621 2.541479 12 H 3.411770 3.898080 3.425931 2.163197 1.088809 13 H 2.161018 3.410873 3.893389 3.406190 2.157230 14 H 4.894138 4.198371 2.828299 2.185926 3.343375 15 H 4.560700 3.353876 2.174431 2.808705 4.184390 16 H 4.847170 4.596186 3.423078 2.194378 2.711476 17 O 4.756041 4.095331 2.857884 2.396768 3.447743 18 S 4.629245 3.670005 2.680457 3.046268 4.192380 19 O 4.408876 3.615008 3.136582 3.671822 4.502273 6 7 8 9 10 6 C 0.000000 7 H 4.845960 0.000000 8 H 2.160691 4.755305 0.000000 9 H 3.414363 2.465346 2.482261 0.000000 10 C 4.262885 1.098015 4.656682 2.760501 0.000000 11 C 3.794470 3.837285 5.348263 4.616744 2.740292 12 H 2.158466 5.546540 4.308270 4.986385 4.623265 13 H 1.088313 5.912226 2.483936 4.308338 5.346122 14 H 4.556793 3.805997 5.974780 4.939675 2.760050 15 H 4.894545 1.766551 5.487995 3.619093 1.100645 16 H 4.080530 4.929843 5.912661 5.541870 3.834999 17 O 4.497004 3.617919 5.771496 4.785279 2.630159 18 S 4.850194 2.501812 5.500535 4.012910 1.900714 19 O 4.803914 2.946598 5.076906 3.805014 2.717919 11 12 13 14 15 11 C 0.000000 12 H 2.782256 0.000000 13 H 4.678388 2.487927 0.000000 14 H 1.105912 3.595949 5.479709 0.000000 15 H 2.685912 4.917979 5.973753 2.263370 0.000000 16 H 1.105669 2.501034 4.777328 1.804963 3.763436 17 O 1.452046 3.771330 5.390343 2.067046 2.797719 18 S 2.754479 4.836520 5.827515 3.136060 2.465415 19 O 3.799982 5.222514 5.676788 4.401090 3.606184 16 17 18 19 16 H 0.000000 17 O 2.012408 0.000000 18 S 3.586888 1.666103 0.000000 19 O 4.526074 2.757785 1.451956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775277 0.8571135 0.7101458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9806129216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 0.000073 -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) = -0.667168199118E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-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=5.78D-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 0.001641712 0.000713605 0.002175408 2 6 0.000132753 -0.000873406 0.000149272 3 6 -0.002639347 -0.002864915 -0.005654975 4 6 -0.002620162 -0.002502859 -0.004795895 5 6 -0.000508778 -0.000045819 0.000429462 6 6 0.001037350 0.000570457 0.002307765 7 1 -0.000214156 -0.000433682 -0.000723040 8 1 0.000269989 0.000128498 0.000349078 9 1 0.000170011 -0.000037659 0.000151216 10 6 -0.003459193 -0.003194009 -0.005934065 11 6 -0.000372200 0.000369164 -0.004059239 12 1 0.000022769 0.000048061 0.000209625 13 1 0.000169783 0.000139002 0.000337032 14 1 0.000305105 0.000245762 -0.000302247 15 1 0.000144826 -0.000645231 -0.000034234 16 1 0.000168253 -0.000030370 -0.000412430 17 8 -0.000395746 0.003467699 -0.001912390 18 16 0.000295549 -0.001350927 0.016444654 19 8 0.005851483 0.006296630 0.001275002 ------------------------------------------------------------------- Cartesian Forces: Max 0.016444654 RMS 0.003075458 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 = 0.000001040 at pt 33 Maximum DWI gradient std dev = 0.003711739 at pt 36 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 = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 4.51266 # 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 2.585179 -1.135288 -0.200604 2 6 0 1.459063 -1.381502 0.584885 3 6 0 0.527127 -0.355366 0.806106 4 6 0 0.777379 0.933597 0.290909 5 6 0 1.941164 1.188414 -0.445458 6 6 0 2.829519 0.146164 -0.713817 7 1 0 -0.970656 -1.656749 1.689713 8 1 0 3.273502 -1.948624 -0.428614 9 1 0 1.274078 -2.379213 0.978200 10 6 0 -0.832048 -0.627041 1.330295 11 6 0 -0.365637 1.895440 0.343816 12 1 0 2.127819 2.183675 -0.845549 13 1 0 3.705645 0.323164 -1.334787 14 1 0 -0.685594 2.143430 1.373073 15 1 0 -1.130880 0.039541 2.154838 16 1 0 -0.198256 2.830510 -0.222725 17 8 0 -1.503759 1.304246 -0.329947 18 16 0 -1.970432 -0.289695 -0.129139 19 8 0 -1.716997 -1.320414 -1.121465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394902 0.000000 3 C 2.420191 1.403709 0.000000 4 C 2.791059 2.431214 1.410490 0.000000 5 C 2.423696 2.810427 2.439092 1.400558 0.000000 6 C 1.401860 2.428691 2.804053 2.416776 1.395520 7 H 4.060687 2.683270 2.172029 3.423766 4.597021 8 H 1.089629 2.154297 3.406696 3.880147 3.408286 9 H 2.157757 1.088275 2.164142 3.419619 3.898688 10 C 3.778811 2.524686 1.481870 2.471067 3.760303 11 C 4.264859 3.758457 2.465131 1.494800 2.538537 12 H 3.411840 3.899214 3.425917 2.162850 1.088787 13 H 2.160763 3.411474 3.891890 3.404447 2.157072 14 H 4.891259 4.200708 2.834807 2.185193 3.334512 15 H 4.553836 3.345433 2.173480 2.813365 4.185559 16 H 4.845158 4.597824 3.425563 2.194074 2.706142 17 O 4.763137 4.102252 2.858221 2.392996 3.448805 18 S 4.633975 3.669238 2.667732 3.036997 4.193501 19 O 4.403519 3.605929 3.111743 3.646544 4.487020 6 7 8 9 10 6 C 0.000000 7 H 4.844459 0.000000 8 H 2.160231 4.752407 0.000000 9 H 3.414652 2.463136 2.482383 0.000000 10 C 4.264190 1.099405 4.657884 2.762218 0.000000 11 C 3.793096 3.846496 5.349468 4.622096 2.748380 12 H 2.158979 5.547698 4.308401 4.987473 4.625498 13 H 1.088361 5.910621 2.483730 4.308743 5.347543 14 H 4.549748 3.823988 5.972054 4.944750 2.774669 15 H 4.891351 1.766186 5.479562 3.608140 1.101591 16 H 4.076065 4.938574 5.910635 5.545377 3.842944 17 O 4.501756 3.623633 5.780408 4.795362 2.633907 18 S 4.855034 2.485279 5.508228 4.014864 1.881400 19 O 4.794564 2.927946 5.077379 3.804758 2.697227 11 12 13 14 15 11 C 0.000000 12 H 2.777587 0.000000 13 H 4.676013 2.488050 0.000000 14 H 1.106003 3.583183 5.470728 0.000000 15 H 2.703656 4.921255 5.970753 2.288184 0.000000 16 H 1.106047 2.493377 4.771154 1.804480 3.783134 17 O 1.448719 3.771949 5.395379 2.067341 2.812947 18 S 2.752066 4.840089 5.834984 3.134892 2.455564 19 O 3.783509 5.209356 5.670265 4.391439 3.595438 16 17 18 19 16 H 0.000000 17 O 2.011297 0.000000 18 S 3.589574 1.672948 0.000000 19 O 4.510486 2.749694 1.453039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849305 0.8585379 0.7100490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1415984988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000344 -0.000173 -0.000072 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) = -0.680291578898E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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 0.001764315 0.000505465 0.002130331 2 6 0.000190531 -0.000899144 -0.000342362 3 6 -0.001890620 -0.002347752 -0.004599462 4 6 -0.002052159 -0.002044641 -0.004024552 5 6 -0.000264699 -0.000275755 0.000022219 6 6 0.001318879 0.000468217 0.002178199 7 1 -0.000045285 -0.000386995 -0.000494930 8 1 0.000294195 0.000125625 0.000375142 9 1 0.000121962 -0.000045267 0.000072228 10 6 -0.001432663 -0.003067875 -0.002886019 11 6 -0.000180715 0.000246495 -0.003582372 12 1 0.000026969 0.000014285 0.000135141 13 1 0.000211659 0.000115676 0.000358239 14 1 0.000218655 0.000198074 -0.000287510 15 1 0.000227567 -0.000584683 0.000085738 16 1 0.000115608 -0.000057931 -0.000396146 17 8 -0.001545388 0.002176360 -0.001627964 18 16 -0.002266938 -0.000186630 0.012180818 19 8 0.005188128 0.006046477 0.000703263 ------------------------------------------------------------------- Cartesian Forces: Max 0.012180818 RMS 0.002414043 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 = 0.000000390 at pt 33 Maximum DWI gradient std dev = 0.003715362 at pt 36 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 = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 4.77720 # 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 2.590512 -1.134038 -0.194671 2 6 0 1.459750 -1.384075 0.583431 3 6 0 0.522649 -0.361417 0.794407 4 6 0 0.772099 0.928155 0.280230 5 6 0 1.940629 1.187377 -0.445854 6 6 0 2.833702 0.147326 -0.707655 7 1 0 -0.970559 -1.669205 1.675763 8 1 0 3.284032 -1.944830 -0.415932 9 1 0 1.277564 -2.381198 0.979359 10 6 0 -0.834435 -0.635332 1.324482 11 6 0 -0.366289 1.895633 0.333918 12 1 0 2.128650 2.183780 -0.842399 13 1 0 3.713654 0.326925 -1.322502 14 1 0 -0.679162 2.149656 1.363939 15 1 0 -1.122963 0.022273 2.160341 16 1 0 -0.195271 2.828122 -0.236332 17 8 0 -1.507871 1.307947 -0.332879 18 16 0 -1.973661 -0.289459 -0.117601 19 8 0 -1.706620 -1.307717 -1.120586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395200 0.000000 3 C 2.418941 1.403032 0.000000 4 C 2.790124 2.431297 1.410532 0.000000 5 C 2.423718 2.811234 2.438786 1.399948 0.000000 6 C 1.401494 2.428957 2.802851 2.415744 1.395646 7 H 4.057851 2.679719 2.171813 3.425004 4.597428 8 H 1.089638 2.154339 3.405489 3.879239 3.408277 9 H 2.158144 1.088212 2.164167 3.419956 3.899438 10 C 3.779788 2.524492 1.482459 2.473036 3.762624 11 C 4.266261 3.762069 2.469117 1.494933 2.536048 12 H 3.411859 3.900001 3.425843 2.162665 1.088769 13 H 2.160524 3.411771 3.890711 3.403376 2.156967 14 H 4.889036 4.203735 2.841514 2.184639 3.326354 15 H 4.546760 3.336895 2.172794 2.818990 4.187519 16 H 4.843659 4.599316 3.427972 2.193744 2.701483 17 O 4.772748 4.110156 2.860168 2.391319 3.452456 18 S 4.642297 3.671231 2.658665 3.029860 4.196482 19 O 4.399184 3.596583 3.087446 3.620146 4.470256 6 7 8 9 10 6 C 0.000000 7 H 4.842816 0.000000 8 H 2.159864 4.748969 0.000000 9 H 3.414823 2.458856 2.482573 0.000000 10 C 4.265837 1.100374 4.658926 2.761829 0.000000 11 C 3.792281 3.856652 5.351287 4.627109 2.757927 12 H 2.159260 5.549030 4.308388 4.988204 4.628460 13 H 1.088397 5.908975 2.483408 4.308947 5.349540 14 H 4.543241 3.842635 5.969896 4.950284 2.789592 15 H 4.888378 1.766109 5.470674 3.596376 1.101976 16 H 4.072283 4.948044 5.909219 5.548348 3.852296 17 O 4.509629 3.631361 5.792217 4.805248 2.641343 18 S 4.863094 2.475089 5.520198 4.018601 1.870045 19 O 4.785623 2.914109 5.080261 3.803615 2.681636 11 12 13 14 15 11 C 0.000000 12 H 2.773350 0.000000 13 H 4.674452 2.488101 0.000000 14 H 1.106056 3.571120 5.462247 0.000000 15 H 2.723574 4.925602 5.967903 2.314514 0.000000 16 H 1.106331 2.486584 4.766072 1.804255 3.804924 17 O 1.446790 3.775047 5.404264 2.067468 2.831476 18 S 2.749935 4.844708 5.846132 3.133683 2.451506 19 O 3.764774 5.193962 5.664997 4.379722 3.588037 16 17 18 19 16 H 0.000000 17 O 2.010764 0.000000 18 S 3.591111 1.677800 0.000000 19 O 4.491242 2.738921 1.454008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922788 0.8589401 0.7095550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2455140175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000435 -0.000219 -0.000029 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) = -0.691037101376E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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=4.17D-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 0.001878794 0.000347409 0.001989830 2 6 0.000292211 -0.000839523 -0.000633380 3 6 -0.001229919 -0.001901167 -0.003553918 4 6 -0.001591123 -0.001725953 -0.003418858 5 6 -0.000129474 -0.000457166 -0.000256668 6 6 0.001538585 0.000375598 0.002082248 7 1 0.000030982 -0.000309102 -0.000341400 8 1 0.000291099 0.000114048 0.000364824 9 1 0.000082558 -0.000055699 -0.000003228 10 6 -0.000384732 -0.002604318 -0.001267405 11 6 -0.000276001 -0.000084039 -0.003261147 12 1 0.000014511 -0.000016160 0.000057525 13 1 0.000230584 0.000104181 0.000363885 14 1 0.000172438 0.000156185 -0.000271972 15 1 0.000257541 -0.000491049 0.000126507 16 1 0.000056990 -0.000092871 -0.000385864 17 8 -0.002163965 0.001317677 -0.001066266 18 16 -0.003417167 0.000424216 0.009241818 19 8 0.004346088 0.005737733 0.000233469 ------------------------------------------------------------------- Cartesian Forces: Max 0.009241818 RMS 0.002000456 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003858525 at pt 36 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 = 0.26493 NET REACTION COORDINATE UP TO THIS POINT = 5.04213 # 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 2.596999 -1.133001 -0.188247 2 6 0 1.460875 -1.386815 0.581115 3 6 0 0.519335 -0.367180 0.783875 4 6 0 0.767286 0.922690 0.269544 5 6 0 1.940342 1.185677 -0.447084 6 6 0 2.839175 0.148430 -0.700758 7 1 0 -0.968743 -1.680797 1.664504 8 1 0 3.296029 -1.941062 -0.402004 9 1 0 1.280357 -2.383753 0.978173 10 6 0 -0.834807 -0.643219 1.321393 11 6 0 -0.367341 1.894856 0.323371 12 1 0 2.128986 2.182790 -0.841530 13 1 0 3.723628 0.330979 -1.308280 14 1 0 -0.672937 2.155507 1.354004 15 1 0 -1.113427 0.006080 2.167123 16 1 0 -0.193727 2.824177 -0.251738 17 8 0 -1.513860 1.310539 -0.334828 18 16 0 -1.978239 -0.288729 -0.107125 19 8 0 -1.696703 -1.293757 -1.120636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395391 0.000000 3 C 2.418303 1.402592 0.000000 4 C 2.789854 2.431451 1.410597 0.000000 5 C 2.423729 2.811547 2.438419 1.399563 0.000000 6 C 1.401207 2.428968 2.802079 2.415303 1.395755 7 H 4.055525 2.676416 2.171514 3.426056 4.597636 8 H 1.089632 2.154415 3.404915 3.878993 3.408286 9 H 2.158347 1.088176 2.164133 3.420229 3.899714 10 C 3.781030 2.524104 1.482842 2.474906 3.764813 11 C 4.268135 3.765391 2.472866 1.495120 2.534154 12 H 3.411786 3.900304 3.425678 2.162536 1.088765 13 H 2.160325 3.411844 3.889992 3.402882 2.156913 14 H 4.887260 4.206966 2.847896 2.184064 3.318692 15 H 4.540102 3.329056 2.172236 2.824546 4.189395 16 H 4.842669 4.600414 3.430119 2.193384 2.697609 17 O 4.784510 4.118704 2.863585 2.391511 3.458281 18 S 4.653190 3.675183 2.652906 3.024454 4.200562 19 O 4.396711 3.588163 3.065376 3.593950 4.453016 6 7 8 9 10 6 C 0.000000 7 H 4.841568 0.000000 8 H 2.159616 4.746207 0.000000 9 H 3.414773 2.454313 2.482700 0.000000 10 C 4.267780 1.101015 4.660290 2.760648 0.000000 11 C 3.792175 3.865956 5.353570 4.631433 2.767019 12 H 2.159354 5.550085 4.308286 4.988468 4.631267 13 H 1.088423 5.907879 2.483212 4.308968 5.351968 14 H 4.537107 3.860200 5.968093 4.955955 2.803593 15 H 4.885495 1.766102 5.462150 3.585402 1.102034 16 H 4.069366 4.956554 5.908340 5.550508 3.861160 17 O 4.520323 3.639035 5.806243 4.814501 2.649783 18 S 4.873498 2.468929 5.534895 4.023114 1.863804 19 O 4.778115 2.904605 5.085549 3.802102 2.670125 11 12 13 14 15 11 C 0.000000 12 H 2.769756 0.000000 13 H 4.673759 2.487960 0.000000 14 H 1.106134 3.559759 5.454030 0.000000 15 H 2.742907 4.929837 5.964988 2.339921 0.000000 16 H 1.106585 2.480771 4.762141 1.804209 3.826017 17 O 1.445393 3.779934 5.416496 2.067191 2.849863 18 S 2.747428 4.849438 5.859871 3.132571 2.450922 19 O 3.744277 5.176888 5.661710 4.366848 3.583175 16 17 18 19 16 H 0.000000 17 O 2.010163 0.000000 18 S 3.591041 1.680819 0.000000 19 O 4.468926 2.726404 1.454836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999313 0.8584479 0.7087372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3101880809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000477 -0.000236 -0.000029 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) = -0.700228144159E-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 0.001912172 0.000250333 0.001835646 2 6 0.000393170 -0.000750316 -0.000732399 3 6 -0.000757250 -0.001559711 -0.002737680 4 6 -0.001235084 -0.001503564 -0.002950669 5 6 -0.000047419 -0.000576382 -0.000442683 6 6 0.001661656 0.000317164 0.001991686 7 1 0.000050460 -0.000232324 -0.000239327 8 1 0.000272969 0.000100033 0.000337454 9 1 0.000058972 -0.000061905 -0.000051773 10 6 0.000063878 -0.002046888 -0.000589442 11 6 -0.000343216 -0.000332405 -0.002968596 12 1 -0.000000481 -0.000037986 -0.000005574 13 1 0.000233079 0.000097434 0.000358744 14 1 0.000151436 0.000126457 -0.000254881 15 1 0.000245791 -0.000383588 0.000116355 16 1 0.000016471 -0.000117877 -0.000369710 17 8 -0.002497548 0.000791123 -0.000477573 18 16 -0.003635269 0.000557002 0.007314826 19 8 0.003456214 0.005363401 -0.000134405 ------------------------------------------------------------------- Cartesian Forces: Max 0.007314826 RMS 0.001717417 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004227641 at pt 36 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.30744 # 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 2.604386 -1.132100 -0.181450 2 6 0 1.462481 -1.389584 0.578374 3 6 0 0.517043 -0.372640 0.774458 4 6 0 0.762979 0.917197 0.258895 5 6 0 1.940261 1.183420 -0.449058 6 6 0 2.845722 0.149506 -0.693243 7 1 0 -0.966361 -1.690763 1.655522 8 1 0 3.308867 -1.937417 -0.387436 9 1 0 1.282756 -2.386713 0.975276 10 6 0 -0.834110 -0.650175 1.319542 11 6 0 -0.368651 1.893261 0.312410 12 1 0 2.128740 2.180811 -0.842917 13 1 0 3.735094 0.335312 -1.292571 14 1 0 -0.666400 2.161180 1.343601 15 1 0 -1.103366 -0.007926 2.173578 16 1 0 -0.193332 2.818897 -0.268552 17 8 0 -1.521371 1.312345 -0.335416 18 16 0 -1.983432 -0.287913 -0.097465 19 8 0 -1.687886 -1.278983 -1.121655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395557 0.000000 3 C 2.418168 1.402311 0.000000 4 C 2.790036 2.431586 1.410662 0.000000 5 C 2.423697 2.811449 2.438004 1.399309 0.000000 6 C 1.400959 2.428819 2.801700 2.415313 1.395874 7 H 4.054233 2.673991 2.171223 3.426753 4.597677 8 H 1.089615 2.154542 3.404821 3.879190 3.408300 9 H 2.158420 1.088163 2.164055 3.420408 3.899602 10 C 3.782655 2.523962 1.483158 2.476352 3.766583 11 C 4.270322 3.768402 2.476338 1.495376 2.532742 12 H 3.411621 3.900217 3.425431 2.162409 1.088778 13 H 2.160182 3.411814 3.889685 3.402808 2.156902 14 H 4.885644 4.210183 2.853893 2.183393 3.311242 15 H 4.534021 3.322232 2.171700 2.829330 4.190607 16 H 4.842023 4.601121 3.431969 2.192988 2.694362 17 O 4.798009 4.127809 2.868122 2.393241 3.465896 18 S 4.665596 3.680320 2.649492 3.020275 4.205212 19 O 4.396494 3.581500 3.046049 3.568734 4.436132 6 7 8 9 10 6 C 0.000000 7 H 4.840998 0.000000 8 H 2.159460 4.744691 0.000000 9 H 3.414560 2.450634 2.482736 0.000000 10 C 4.269889 1.101452 4.662083 2.759566 0.000000 11 C 3.792652 3.873814 5.356120 4.635161 2.774893 12 H 2.159321 5.550760 4.308128 4.988366 4.633485 13 H 1.088439 5.907614 2.483191 4.308887 5.354618 14 H 4.531067 3.876176 5.966384 4.961674 2.816456 15 H 4.882493 1.766095 5.454313 3.576050 1.101980 16 H 4.067169 4.963534 5.907796 5.551966 3.868734 17 O 4.533402 3.645618 5.821929 4.823285 2.657573 18 S 4.885388 2.464830 5.550980 4.027868 1.860130 19 O 4.772600 2.898771 5.093147 3.801171 2.661536 11 12 13 14 15 11 C 0.000000 12 H 2.766663 0.000000 13 H 4.673744 2.487655 0.000000 14 H 1.106250 3.548810 5.445764 0.000000 15 H 2.760120 4.933185 5.961769 2.363223 0.000000 16 H 1.106823 2.475695 4.759132 1.804279 3.844879 17 O 1.444267 3.786172 5.431497 2.066541 2.865814 18 S 2.744638 4.853891 5.875221 3.131981 2.451641 19 O 3.722910 5.158924 5.660730 4.353808 3.579917 16 17 18 19 16 H 0.000000 17 O 2.009442 0.000000 18 S 3.589708 1.682542 0.000000 19 O 4.444558 2.713094 1.455518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079838 0.8572641 0.7076571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3485102725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.708268424131E-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 0.001865884 0.000198867 0.001704904 2 6 0.000467760 -0.000653855 -0.000700570 3 6 -0.000447292 -0.001302053 -0.002175444 4 6 -0.000964873 -0.001327644 -0.002594971 5 6 0.000014297 -0.000632179 -0.000558332 6 6 0.001685643 0.000280249 0.001887332 7 1 0.000049632 -0.000170591 -0.000166860 8 1 0.000249643 0.000087622 0.000308758 9 1 0.000048107 -0.000060748 -0.000071321 10 6 0.000240519 -0.001555012 -0.000345626 11 6 -0.000343486 -0.000454875 -0.002688833 12 1 -0.000009879 -0.000051550 -0.000048192 13 1 0.000224078 0.000090673 0.000345730 14 1 0.000145664 0.000108983 -0.000238341 15 1 0.000218473 -0.000284521 0.000088603 16 1 -0.000007250 -0.000131669 -0.000349119 17 8 -0.002622093 0.000505403 0.000067360 18 16 -0.003423917 0.000428284 0.005957651 19 8 0.002609089 0.004924618 -0.000422731 ------------------------------------------------------------------- Cartesian Forces: Max 0.005957651 RMS 0.001495737 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004557102 at pt 36 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 = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 5.57291 # 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 2.612426 -1.131248 -0.174259 2 6 0 1.464549 -1.392291 0.575593 3 6 0 0.515534 -0.377824 0.765810 4 6 0 0.759137 0.911698 0.248196 5 6 0 1.940394 1.180760 -0.451668 6 6 0 2.853069 0.150568 -0.685239 7 1 0 -0.963839 -1.699017 1.648479 8 1 0 3.322208 -1.933862 -0.372336 9 1 0 1.285094 -2.389827 0.971583 10 6 0 -0.832834 -0.656146 1.318114 11 6 0 -0.369999 1.891148 0.301191 12 1 0 2.128108 2.178063 -0.846186 13 1 0 3.747604 0.339823 -1.275755 14 1 0 -0.659080 2.167014 1.332915 15 1 0 -1.093306 -0.019470 2.178955 16 1 0 -0.193722 2.812591 -0.286537 17 8 0 -1.530046 1.313700 -0.334408 18 16 0 -1.988816 -0.287287 -0.088476 19 8 0 -1.680542 -1.263779 -1.123645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395724 0.000000 3 C 2.418333 1.402125 0.000000 4 C 2.790480 2.431699 1.410721 0.000000 5 C 2.423626 2.811101 2.437553 1.399133 0.000000 6 C 1.400736 2.428600 2.801572 2.415610 1.396004 7 H 4.053938 2.672496 2.170991 3.427137 4.597641 8 H 1.089593 2.154708 3.405003 3.879639 3.408309 9 H 2.158422 1.088159 2.163960 3.420524 3.899251 10 C 3.784537 2.524127 1.483442 2.477343 3.767910 11 C 4.272679 3.771185 2.479571 1.495687 2.531672 12 H 3.411391 3.899897 3.425125 2.162275 1.088804 13 H 2.160086 3.411752 3.889638 3.402999 2.156920 14 H 4.883939 4.213311 2.859638 2.182607 3.303740 15 H 4.528368 3.316327 2.171120 2.833099 4.190951 16 H 4.841585 4.601539 3.433544 2.192550 2.691578 17 O 4.812847 4.137401 2.873349 2.396121 3.474965 18 S 4.678789 3.686157 2.647598 3.016979 4.210198 19 O 4.398690 3.577083 3.029473 3.544951 4.420238 6 7 8 9 10 6 C 0.000000 7 H 4.841073 0.000000 8 H 2.159363 4.744370 0.000000 9 H 3.414266 2.448082 2.482712 0.000000 10 C 4.272012 1.101764 4.664178 2.758868 0.000000 11 C 3.793524 3.880350 5.358799 4.638481 2.781556 12 H 2.159215 5.551148 4.307938 4.988043 4.635096 13 H 1.088449 5.908106 2.483299 4.308768 5.357287 14 H 4.524842 3.890842 5.964538 4.967411 2.828541 15 H 4.879180 1.766082 5.447086 3.568351 1.101930 16 H 4.065497 4.969102 5.907448 5.552920 3.874984 17 O 4.548369 3.650876 5.838876 4.831846 2.664062 18 S 4.898132 2.461823 5.567653 4.032727 1.857646 19 O 4.769298 2.896164 5.103037 3.801705 2.655186 11 12 13 14 15 11 C 0.000000 12 H 2.763934 0.000000 13 H 4.674187 2.487252 0.000000 14 H 1.106402 3.537940 5.437155 0.000000 15 H 2.774821 4.935396 5.958064 2.384334 0.000000 16 H 1.107048 2.471180 4.756805 1.804426 3.861149 17 O 1.443309 3.793565 5.448685 2.065598 2.878381 18 S 2.741895 4.858101 5.891470 3.132435 2.452531 19 O 3.701519 5.140921 5.662106 4.341476 3.577753 16 17 18 19 16 H 0.000000 17 O 2.008663 0.000000 18 S 3.587595 1.683482 0.000000 19 O 4.419069 2.699804 1.456071 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163171 0.8555567 0.7063537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3662187053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.715372630481E-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=6.09D-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 0.001769035 0.000174085 0.001602571 2 6 0.000514576 -0.000555067 -0.000597761 3 6 -0.000251257 -0.001098039 -0.001800195 4 6 -0.000758751 -0.001173302 -0.002321844 5 6 0.000068590 -0.000639142 -0.000621975 6 6 0.001631873 0.000251254 0.001762734 7 1 0.000045293 -0.000125325 -0.000115010 8 1 0.000225755 0.000078307 0.000284824 9 1 0.000044589 -0.000054008 -0.000070023 10 6 0.000308478 -0.001179415 -0.000273758 11 6 -0.000297881 -0.000482535 -0.002425198 12 1 -0.000012400 -0.000058615 -0.000072777 13 1 0.000207476 0.000082473 0.000326284 14 1 0.000147723 0.000099823 -0.000224044 15 1 0.000189391 -0.000205270 0.000059830 16 1 -0.000020740 -0.000137657 -0.000326680 17 8 -0.002600609 0.000363674 0.000546978 18 16 -0.003062232 0.000214458 0.004903952 19 8 0.001851092 0.004444302 -0.000637908 ------------------------------------------------------------------- Cartesian Forces: Max 0.004903952 RMS 0.001309845 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005024431 at pt 36 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 = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 5.83845 # 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 2.620932 -1.130380 -0.166613 2 6 0 1.467050 -1.394851 0.573062 3 6 0 0.514600 -0.382742 0.757614 4 6 0 0.755713 0.906236 0.237354 5 6 0 1.940770 1.177835 -0.454814 6 6 0 2.860955 0.151608 -0.676894 7 1 0 -0.961232 -1.705814 1.642991 8 1 0 3.335891 -1.930320 -0.356597 9 1 0 1.287619 -2.392846 0.967902 10 6 0 -0.831201 -0.661300 1.316704 11 6 0 -0.371201 1.888785 0.289811 12 1 0 2.127362 2.174762 -0.850900 13 1 0 3.760754 0.344373 -1.258214 14 1 0 -0.650645 2.173307 1.322034 15 1 0 -1.083466 -0.028793 2.183038 16 1 0 -0.194647 2.805511 -0.305563 17 8 0 -1.539576 1.314838 -0.331656 18 16 0 -1.994171 -0.286977 -0.080123 19 8 0 -1.674877 -1.248474 -1.126549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395889 0.000000 3 C 2.418635 1.401994 0.000000 4 C 2.791064 2.431811 1.410769 0.000000 5 C 2.423538 2.810632 2.437077 1.399007 0.000000 6 C 1.400533 2.428353 2.801558 2.416062 1.396138 7 H 4.054342 2.671703 2.170827 3.427320 4.597589 8 H 1.089571 2.154892 3.405312 3.880225 3.408319 9 H 2.158395 1.088158 2.163863 3.420610 3.898781 10 C 3.786487 2.524492 1.483697 2.477996 3.768888 11 C 4.275107 3.773813 2.482603 1.496025 2.530835 12 H 3.411132 3.899464 3.424784 2.162146 1.088836 13 H 2.160020 3.411679 3.889702 3.403334 2.156955 14 H 4.881970 4.216319 2.865266 2.181706 3.295994 15 H 4.522933 3.311083 2.170467 2.835938 4.190491 16 H 4.841283 4.601767 3.434870 2.192074 2.689165 17 O 4.828681 4.147376 2.878876 2.399808 3.485218 18 S 4.692332 3.692436 2.646678 3.014367 4.215427 19 O 4.403340 3.575166 3.015522 3.522894 4.405804 6 7 8 9 10 6 C 0.000000 7 H 4.841590 0.000000 8 H 2.159301 4.744894 0.000000 9 H 3.413940 2.446445 2.482669 0.000000 10 C 4.274023 1.101989 4.666370 2.758499 0.000000 11 C 3.794619 3.885919 5.361524 4.641536 2.787300 12 H 2.159071 5.551376 4.307734 4.987610 4.636254 13 H 1.088453 5.909095 2.483476 4.308638 5.359817 14 H 4.518220 3.904748 5.962384 4.973131 2.840357 15 H 4.875471 1.766067 5.440245 3.561931 1.101925 16 H 4.064208 4.973586 5.907232 5.553534 3.880171 17 O 4.564753 3.654867 5.856778 4.840332 2.669084 18 S 4.911287 2.459508 5.584494 4.037721 1.855732 19 O 4.768249 2.896343 5.115226 3.804300 2.650670 11 12 13 14 15 11 C 0.000000 12 H 2.761490 0.000000 13 H 4.674895 2.486804 0.000000 14 H 1.106582 3.526892 5.427994 0.000000 15 H 2.787245 4.936583 5.953817 2.403728 0.000000 16 H 1.107262 2.467177 4.754991 1.804629 3.875101 17 O 1.442475 3.802041 5.467523 2.064427 2.887398 18 S 2.739492 4.862230 5.908101 3.134342 2.453149 19 O 3.680766 5.123627 5.665738 4.330496 3.576417 16 17 18 19 16 H 0.000000 17 O 2.007889 0.000000 18 S 3.585050 1.683965 0.000000 19 O 4.393164 2.687142 1.456515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247551 0.8534474 0.7048526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3655074593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.721685184851E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=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=6.03D-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 0.001648159 0.000163744 0.001520717 2 6 0.000540992 -0.000456105 -0.000464567 3 6 -0.000127653 -0.000928480 -0.001540037 4 6 -0.000598579 -0.001032533 -0.002100433 5 6 0.000116772 -0.000616455 -0.000649411 6 6 0.001528970 0.000224046 0.001620124 7 1 0.000041959 -0.000093918 -0.000080383 8 1 0.000202928 0.000071886 0.000265849 9 1 0.000044515 -0.000044470 -0.000057020 10 6 0.000331366 -0.000915001 -0.000270732 11 6 -0.000232216 -0.000455499 -0.002182150 12 1 -0.000010216 -0.000061126 -0.000084759 13 1 0.000186788 0.000073190 0.000301706 14 1 0.000152323 0.000094924 -0.000212891 15 1 0.000162610 -0.000147903 0.000035411 16 1 -0.000028959 -0.000139387 -0.000303756 17 8 -0.002486567 0.000297915 0.000951059 18 16 -0.002675298 0.000014651 0.004033221 19 8 0.001202108 0.003950522 -0.000781949 ------------------------------------------------------------------- Cartesian Forces: Max 0.004033221 RMS 0.001151027 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005778313 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.10401 # 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 2.629769 -1.129446 -0.158462 2 6 0 1.469960 -1.397187 0.570988 3 6 0 0.514091 -0.387384 0.749672 4 6 0 0.752672 0.900861 0.226336 5 6 0 1.941406 1.174747 -0.458411 6 6 0 2.869159 0.152610 -0.668370 7 1 0 -0.958492 -1.711534 1.638571 8 1 0 3.349821 -1.926723 -0.340097 9 1 0 1.290498 -2.395570 0.964829 10 6 0 -0.829325 -0.665873 1.315079 11 6 0 -0.372135 1.886365 0.278342 12 1 0 2.126715 2.171074 -0.856696 13 1 0 3.774187 0.348832 -1.240341 14 1 0 -0.640926 2.180260 1.310984 15 1 0 -1.073973 -0.036389 2.185849 16 1 0 -0.195960 2.797829 -0.325541 17 8 0 -1.549697 1.315906 -0.327092 18 16 0 -1.999389 -0.286992 -0.072424 19 8 0 -1.670981 -1.233350 -1.130258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396043 0.000000 3 C 2.418978 1.401898 0.000000 4 C 2.791721 2.431936 1.410806 0.000000 5 C 2.423452 2.810119 2.436585 1.398922 0.000000 6 C 1.400350 2.428093 2.801567 2.416588 1.396271 7 H 4.055092 2.671316 2.170719 3.427404 4.597540 8 H 1.089549 2.155078 3.405661 3.880884 3.408335 9 H 2.158355 1.088157 2.163772 3.420684 3.898263 10 C 3.788344 2.524917 1.483917 2.478453 3.769629 11 C 4.277539 3.776330 2.485454 1.496367 2.530154 12 H 3.410869 3.898986 3.424424 2.162035 1.088870 13 H 2.159968 3.411591 3.889780 3.403738 2.156996 14 H 4.879638 4.219190 2.870876 2.180697 3.287895 15 H 4.517551 3.306228 2.169735 2.838091 4.189448 16 H 4.841090 4.601871 3.435962 2.191565 2.687077 17 O 4.845216 4.157614 2.884413 2.404048 3.496423 18 S 4.705978 3.699040 2.646413 3.012323 4.220845 19 O 4.410401 3.575835 3.004054 3.502756 4.393137 6 7 8 9 10 6 C 0.000000 7 H 4.842305 0.000000 8 H 2.159264 4.745840 0.000000 9 H 3.413609 2.445361 2.482632 0.000000 10 C 4.275835 1.102152 4.668470 2.758292 0.000000 11 C 3.795808 3.890876 5.364239 4.644413 2.792448 12 H 2.158909 5.551532 4.307528 4.987128 4.637138 13 H 1.088453 5.910288 2.483682 4.308506 5.362100 14 H 4.511087 3.918446 5.959819 4.978799 2.852364 15 H 4.871404 1.766058 5.433573 3.556310 1.101972 16 H 4.063209 4.977303 5.907128 5.553917 3.884587 17 O 4.582141 3.657698 5.875380 4.848796 2.672660 18 S 4.924546 2.457701 5.601287 4.042938 1.854121 19 O 4.769392 2.898744 5.129676 3.809265 2.647657 11 12 13 14 15 11 C 0.000000 12 H 2.759279 0.000000 13 H 4.675723 2.486345 0.000000 14 H 1.106785 3.515503 5.418174 0.000000 15 H 2.797882 4.937041 5.949103 2.422076 0.000000 16 H 1.107465 2.463690 4.753579 1.804882 3.887258 17 O 1.441744 3.811535 5.487531 2.063071 2.893076 18 S 2.737603 4.866406 5.924734 3.137924 2.453364 19 O 3.661117 5.107586 5.671444 4.321273 3.575709 16 17 18 19 16 H 0.000000 17 O 2.007162 0.000000 18 S 3.582254 1.684150 0.000000 19 O 4.367340 2.675536 1.456865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331437 0.8510252 0.7031751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3475193520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 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) = -0.727319707562E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 0.001520545 0.000161354 0.001449463 2 6 0.000554591 -0.000360503 -0.000324986 3 6 -0.000047626 -0.000784966 -0.001345024 4 6 -0.000472045 -0.000904742 -0.001907507 5 6 0.000155837 -0.000579394 -0.000653057 6 6 0.001401029 0.000197829 0.001466299 7 1 0.000039774 -0.000073189 -0.000060011 8 1 0.000181669 0.000067650 0.000250092 9 1 0.000045799 -0.000034164 -0.000039099 10 6 0.000332134 -0.000739132 -0.000297296 11 6 -0.000164663 -0.000403823 -0.001961788 12 1 -0.000006069 -0.000060813 -0.000089122 13 1 0.000164841 0.000063737 0.000273646 14 1 0.000156155 0.000091494 -0.000204999 15 1 0.000138723 -0.000109683 0.000016373 16 1 -0.000034544 -0.000139286 -0.000280791 17 8 -0.002317486 0.000270176 0.001272762 18 16 -0.002315794 -0.000130408 0.003296897 19 8 0.000667131 0.003467866 -0.000861852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467866 RMS 0.001015477 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006840366 at pt 72 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.36959 # 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 2.638842 -1.128408 -0.149794 2 6 0 1.473272 -1.399234 0.569515 3 6 0 0.513915 -0.391742 0.741894 4 6 0 0.749988 0.895609 0.215175 5 6 0 1.942299 1.171564 -0.462391 6 6 0 2.877503 0.153559 -0.659828 7 1 0 -0.955580 -1.716578 1.634687 8 1 0 3.363928 -1.923011 -0.322783 9 1 0 1.293839 -2.397857 0.962753 10 6 0 -0.827281 -0.670101 1.313085 11 6 0 -0.372734 1.884006 0.266838 12 1 0 2.126275 2.167114 -0.863316 13 1 0 3.787605 0.353108 -1.222517 14 1 0 -0.629907 2.187970 1.299757 15 1 0 -1.064924 -0.042838 2.187510 16 1 0 -0.197576 2.789655 -0.346371 17 8 0 -1.560179 1.316990 -0.320741 18 16 0 -2.004427 -0.287280 -0.065409 19 8 0 -1.668852 -1.218631 -1.134625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419318 1.401828 0.000000 4 C 2.792421 2.432077 1.410828 0.000000 5 C 2.423377 2.809593 2.436085 1.398876 0.000000 6 C 1.400190 2.427820 2.801557 2.417145 1.396395 7 H 4.055884 2.671072 2.170642 3.427462 4.597478 8 H 1.089527 2.155254 3.406009 3.881585 3.408359 9 H 2.158309 1.088155 2.163690 3.420755 3.897730 10 C 3.789996 2.525287 1.484099 2.478837 3.770228 11 C 4.279931 3.778758 2.488143 1.496697 2.529570 12 H 3.410616 3.898494 3.424054 2.161952 1.088903 13 H 2.159925 3.411483 3.889827 3.404172 2.157038 14 H 4.876913 4.221924 2.876535 2.179592 3.279404 15 H 4.512132 3.301539 2.168933 2.839839 4.188094 16 H 4.840984 4.601888 3.436834 2.191032 2.685283 17 O 4.862198 4.168003 2.889779 2.408659 3.508357 18 S 4.719594 3.705936 2.646639 3.010773 4.226402 19 O 4.419758 3.579058 2.994920 3.484646 4.382391 6 7 8 9 10 6 C 0.000000 7 H 4.843009 0.000000 8 H 2.159248 4.746837 0.000000 9 H 3.413281 2.444488 2.482610 0.000000 10 C 4.277409 1.102271 4.670341 2.758083 0.000000 11 C 3.796998 3.895501 5.366906 4.647161 2.797269 12 H 2.158739 5.551659 4.307329 4.986626 4.637888 13 H 1.088451 5.911431 2.483896 4.308373 5.364085 14 H 4.503412 3.932395 5.956805 4.984393 2.864909 15 H 4.867097 1.766062 5.426910 3.551043 1.102067 16 H 4.062433 4.980492 5.907122 5.554134 3.888475 17 O 4.600170 3.659476 5.894442 4.857248 2.674894 18 S 4.937703 2.456277 5.617927 4.048482 1.852693 19 O 4.772597 2.902723 5.146272 3.816688 2.645830 11 12 13 14 15 11 C 0.000000 12 H 2.757253 0.000000 13 H 4.676563 2.485893 0.000000 14 H 1.107002 3.503692 5.407679 0.000000 15 H 2.807282 4.937122 5.944080 2.440050 0.000000 16 H 1.107658 2.460706 4.752479 1.805179 3.898187 17 O 1.441105 3.821916 5.508272 2.061559 2.895812 18 S 2.736293 4.870668 5.941097 3.143222 2.453174 19 O 3.642854 5.093120 5.678997 4.313995 3.575444 16 17 18 19 16 H 0.000000 17 O 2.006512 0.000000 18 S 3.579272 1.684112 0.000000 19 O 4.341931 2.665257 1.457138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413689 0.8483587 0.7013424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3133256617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.732371340503E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 0.001395695 0.000163578 0.001381334 2 6 0.000560430 -0.000272321 -0.000192634 3 6 0.000006399 -0.000664561 -0.001186466 4 6 -0.000371710 -0.000791613 -0.001729886 5 6 0.000182906 -0.000537404 -0.000641659 6 6 0.001264242 0.000173959 0.001309167 7 1 0.000037999 -0.000060300 -0.000050349 8 1 0.000162170 0.000064971 0.000235875 9 1 0.000047478 -0.000024277 -0.000020434 10 6 0.000320134 -0.000627647 -0.000334848 11 6 -0.000105305 -0.000345954 -0.001763950 12 1 -0.000001966 -0.000058977 -0.000089266 13 1 0.000143541 0.000054951 0.000243911 14 1 0.000157480 0.000087930 -0.000199843 15 1 0.000117627 -0.000086179 0.000002422 16 1 -0.000038653 -0.000138611 -0.000257846 17 8 -0.002117176 0.000260471 0.001508989 18 16 -0.002003097 -0.000213665 0.002675286 19 8 0.000241807 0.003015650 -0.000889806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015650 RMS 0.000900308 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008191886 at pt 72 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.63518 # 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 2.648084 -1.127230 -0.140632 2 6 0 1.476984 -1.400948 0.568732 3 6 0 0.514011 -0.395824 0.734266 4 6 0 0.747634 0.890499 0.203949 5 6 0 1.943414 1.168325 -0.466694 6 6 0 2.885847 0.154457 -0.651411 7 1 0 -0.952496 -1.721304 1.630839 8 1 0 3.378152 -1.919134 -0.304680 9 1 0 1.297717 -2.399628 0.961899 10 6 0 -0.825131 -0.674194 1.310628 11 6 0 -0.372977 1.881767 0.255346 12 1 0 2.126054 2.162957 -0.870585 13 1 0 3.800771 0.357153 -1.205076 14 1 0 -0.617687 2.196448 1.288327 15 1 0 -1.056392 -0.048693 2.188188 16 1 0 -0.199437 2.781056 -0.367929 17 8 0 -1.570809 1.318135 -0.312723 18 16 0 -2.009280 -0.287754 -0.059084 19 8 0 -1.668414 -1.204475 -1.139496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396279 0.000000 3 C 2.419642 1.401782 0.000000 4 C 2.793148 2.432231 1.410831 0.000000 5 C 2.423313 2.809062 2.435582 1.398870 0.000000 6 C 1.400052 2.427536 2.801520 2.417717 1.396506 7 H 4.056502 2.670781 2.170572 3.427532 4.597379 8 H 1.089507 2.155413 3.406345 3.882315 3.408391 9 H 2.158255 1.088153 2.163617 3.420821 3.897190 10 C 3.791388 2.525533 1.484246 2.479233 3.770755 11 C 4.282251 3.781109 2.490689 1.497005 2.529033 12 H 3.410378 3.897993 3.423681 2.161901 1.088934 13 H 2.159888 3.411349 3.889834 3.404622 2.157077 14 H 4.873809 4.224538 2.882291 2.178412 3.270531 15 H 4.506638 3.296851 2.168077 2.841443 4.186689 16 H 4.840944 4.601835 3.437501 2.190478 2.683741 17 O 4.879394 4.178447 2.894878 2.413504 3.520783 18 S 4.733118 3.713138 2.647278 3.009658 4.232032 19 O 4.431236 3.584714 2.987955 3.468581 4.373573 6 7 8 9 10 6 C 0.000000 7 H 4.843555 0.000000 8 H 2.159252 4.747619 0.000000 9 H 3.412957 2.443576 2.482601 0.000000 10 C 4.278741 1.102359 4.671904 2.757756 0.000000 11 C 3.798124 3.899993 5.369493 4.649815 2.801964 12 H 2.158563 5.551764 4.307142 4.986113 4.638600 13 H 1.088446 5.912355 2.484110 4.308236 5.365763 14 H 4.495227 3.946922 5.953354 4.989914 2.878214 15 H 4.862699 1.766086 5.420159 3.545774 1.102200 16 H 4.061818 4.983314 5.907194 5.554223 3.892018 17 O 4.618511 3.660319 5.913729 4.865682 2.675945 18 S 4.950623 2.455137 5.634372 4.054460 1.851393 19 O 4.777679 2.907646 5.164831 3.826511 2.644888 11 12 13 14 15 11 C 0.000000 12 H 2.755349 0.000000 13 H 4.677334 2.485455 0.000000 14 H 1.107230 3.491438 5.396557 0.000000 15 H 2.815956 4.937150 5.938937 2.458225 0.000000 16 H 1.107840 2.458174 4.751608 1.805515 3.908399 17 O 1.440550 3.832980 5.529344 2.059912 2.896100 18 S 2.735539 4.874988 5.957003 3.150128 2.452626 19 O 3.626104 5.080345 5.688142 4.308669 3.575456 16 17 18 19 16 H 0.000000 17 O 2.005953 0.000000 18 S 3.576103 1.683885 0.000000 19 O 4.317136 2.656434 1.457346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493556 0.8455036 0.6993783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2642696918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.736919956253E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=2.12D-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=5.88D-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 0.001277952 0.000168726 0.001312024 2 6 0.000560682 -0.000194665 -0.000074881 3 6 0.000044314 -0.000565936 -0.001049701 4 6 -0.000292884 -0.000694168 -0.001562124 5 6 0.000196872 -0.000495411 -0.000620802 6 6 0.001128315 0.000153715 0.001155647 7 1 0.000036049 -0.000052854 -0.000047696 8 1 0.000144490 0.000063372 0.000222141 9 1 0.000049095 -0.000015397 -0.000003323 10 6 0.000300437 -0.000559960 -0.000372294 11 6 -0.000058360 -0.000291839 -0.001587096 12 1 0.000001043 -0.000056418 -0.000087162 13 1 0.000123912 0.000047337 0.000214175 14 1 0.000155641 0.000083436 -0.000196512 15 1 0.000099212 -0.000072967 -0.000007161 16 1 -0.000041735 -0.000137774 -0.000234956 17 8 -0.001900917 0.000257576 0.001661600 18 16 -0.001739825 -0.000244253 0.002157950 19 8 -0.000084294 0.002607480 -0.000879828 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607480 RMS 0.000802489 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009803917 at pt 72 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 6.90080 # 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 2.657443 -1.125882 -0.131025 2 6 0 1.481094 -1.402314 0.568681 3 6 0 0.514338 -0.399661 0.726805 4 6 0 0.745579 0.885526 0.192752 5 6 0 1.944692 1.165054 -0.471271 6 6 0 2.894086 0.155314 -0.643233 7 1 0 -0.949271 -1.726010 1.626624 8 1 0 3.392445 -1.915044 -0.285866 9 1 0 1.302184 -2.400854 0.962366 10 6 0 -0.822928 -0.678321 1.307665 11 6 0 -0.372881 1.879660 0.243901 12 1 0 2.125995 2.158650 -0.878386 13 1 0 3.813508 0.360966 -1.188277 14 1 0 -0.604445 2.205636 1.276659 15 1 0 -1.048420 -0.054426 2.188065 16 1 0 -0.201502 2.772071 -0.390071 17 8 0 -1.581394 1.319360 -0.303240 18 16 0 -2.013960 -0.288321 -0.053428 19 8 0 -1.669537 -1.190958 -1.144728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.419952 1.401761 0.000000 4 C 2.793890 2.432389 1.410813 0.000000 5 C 2.423256 2.808523 2.435084 1.398904 0.000000 6 C 1.399937 2.427239 2.801465 2.418297 1.396601 7 H 4.056830 2.670336 2.170490 3.427628 4.597221 8 H 1.089486 2.155553 3.406669 3.883062 3.408426 9 H 2.158189 1.088153 2.163553 3.420878 3.896643 10 C 3.792509 2.525624 1.484362 2.479691 3.771255 11 C 4.284474 3.783392 2.493122 1.497288 2.528493 12 H 3.410152 3.897482 3.423307 2.161880 1.088965 13 H 2.159858 3.411190 3.889810 3.405084 2.157112 14 H 4.870370 4.227057 2.888181 2.177179 3.261314 15 H 4.501068 3.292058 2.167182 2.843100 4.185441 16 H 4.840941 4.601719 3.437982 2.189907 2.682395 17 O 4.896592 4.188865 2.899676 2.418476 3.533458 18 S 4.746529 3.720672 2.648292 3.008916 4.237666 19 O 4.444612 3.592619 2.982967 3.454479 4.366576 6 7 8 9 10 6 C 0.000000 7 H 4.843865 0.000000 8 H 2.159272 4.748037 0.000000 9 H 3.412637 2.442479 2.482597 0.000000 10 C 4.279853 1.102429 4.673136 2.757254 0.000000 11 C 3.799137 3.904485 5.371974 4.652400 2.806672 12 H 2.158382 5.551839 4.306965 4.985589 4.639329 13 H 1.088441 5.912970 2.484322 4.308093 5.367158 14 H 4.486594 3.962224 5.949506 4.995374 2.892388 15 H 4.858353 1.766136 5.413273 3.540254 1.102359 16 H 4.061301 4.985875 5.907314 5.554215 3.895341 17 O 4.636865 3.660360 5.933022 4.874092 2.676008 18 S 4.963224 2.454198 5.650617 4.060965 1.850198 19 O 4.784412 2.912980 5.185133 3.838595 2.644574 11 12 13 14 15 11 C 0.000000 12 H 2.753497 0.000000 13 H 4.677972 2.485035 0.000000 14 H 1.107462 3.478754 5.384889 0.000000 15 H 2.824326 4.937382 5.933851 2.477026 0.000000 16 H 1.108011 2.456009 4.750881 1.805880 3.918308 17 O 1.440071 3.844469 5.550386 2.058153 2.894469 18 S 2.735267 4.879288 5.972340 3.158431 2.451788 19 O 3.610859 5.069208 5.698609 4.305158 3.575611 16 17 18 19 16 H 0.000000 17 O 2.005495 0.000000 18 S 3.572720 1.683496 0.000000 19 O 4.293044 2.649070 1.457503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570635 0.8425066 0.6973091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2020580362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000577 -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) = -0.741030940877E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=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=3.79D-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 0.001168447 0.000175478 0.001239843 2 6 0.000555918 -0.000129081 0.000024586 3 6 0.000071349 -0.000486986 -0.000927800 4 6 -0.000231912 -0.000612135 -0.001402963 5 6 0.000198876 -0.000455542 -0.000593884 6 6 0.000998505 0.000137714 0.001010805 7 1 0.000033703 -0.000048880 -0.000048941 8 1 0.000128540 0.000062502 0.000208395 9 1 0.000050363 -0.000007769 0.000011140 10 6 0.000276478 -0.000519999 -0.000402774 11 6 -0.000024553 -0.000245902 -0.001429050 12 1 0.000002658 -0.000053593 -0.000083838 13 1 0.000106351 0.000041059 0.000185735 14 1 0.000150678 0.000077771 -0.000194011 15 1 0.000083387 -0.000066374 -0.000013251 16 1 -0.000043966 -0.000136724 -0.000212274 17 8 -0.001679393 0.000254968 0.001737491 18 16 -0.001520510 -0.000237256 0.001735713 19 8 -0.000324920 0.002250749 -0.000844922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250749 RMS 0.000718835 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011637633 at pt 72 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.16644 # 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 2.666881 -1.124340 -0.121032 2 6 0 1.485592 -1.403335 0.569365 3 6 0 0.514865 -0.403298 0.719546 4 6 0 0.743783 0.880669 0.181672 5 6 0 1.946066 1.161762 -0.476078 6 6 0 2.902141 0.156152 -0.635376 7 1 0 -0.945954 -1.730919 1.621761 8 1 0 3.406773 -1.910692 -0.266448 9 1 0 1.307263 -2.401543 0.964156 10 6 0 -0.820713 -0.682613 1.304195 11 6 0 -0.372482 1.877668 0.232526 12 1 0 2.126007 2.154222 -0.886635 13 1 0 3.825701 0.364574 -1.172299 14 1 0 -0.590401 2.215430 1.264716 15 1 0 -1.041013 -0.060404 2.187322 16 1 0 -0.203737 2.762722 -0.412648 17 8 0 -1.591766 1.320660 -0.292539 18 16 0 -2.018489 -0.288902 -0.048385 19 8 0 -1.672062 -1.178082 -1.150205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420258 1.401764 0.000000 4 C 2.794637 2.432542 1.410774 0.000000 5 C 2.423199 2.807973 2.434598 1.398976 0.000000 6 C 1.399841 2.426934 2.801407 2.418884 1.396677 7 H 4.056827 2.669694 2.170383 3.427749 4.596990 8 H 1.089466 2.155674 3.406987 3.883816 3.408458 9 H 2.158111 1.088155 2.163496 3.420922 3.896087 10 C 3.793377 2.525561 1.484452 2.480233 3.771758 11 C 4.286582 3.785615 2.495471 1.497545 2.527905 12 H 3.409935 3.896957 3.422938 2.161888 1.088996 13 H 2.159836 3.411012 3.889774 3.405556 2.157141 14 H 4.866647 4.229507 2.894228 2.175918 3.251807 15 H 4.495434 3.287093 2.166263 2.844951 4.184499 16 H 4.840944 4.601545 3.438304 2.189323 2.681185 17 O 4.913605 4.199186 2.904176 2.423480 3.546152 18 S 4.759824 3.728561 2.649658 3.008483 4.243235 19 O 4.459653 3.602560 2.979749 3.442188 4.361212 6 7 8 9 10 6 C 0.000000 7 H 4.843917 0.000000 8 H 2.159306 4.748041 0.000000 9 H 3.412322 2.441141 2.482592 0.000000 10 C 4.280783 1.102488 4.674049 2.756562 0.000000 11 C 3.800003 3.909060 5.374329 4.654941 2.811481 12 H 2.158193 5.551875 4.306799 4.985054 4.640100 13 H 1.088435 5.913253 2.484533 4.307943 5.368313 14 H 4.477591 3.978388 5.945313 5.000791 2.907449 15 H 4.854171 1.766215 5.406232 3.534327 1.102537 16 H 4.060824 4.988238 5.907449 5.554129 3.898531 17 O 4.654977 3.659748 5.952118 4.882464 2.675292 18 S 4.975463 2.453392 5.666677 4.068062 1.849094 19 O 4.792552 2.918331 5.206948 3.852760 2.644686 11 12 13 14 15 11 C 0.000000 12 H 2.751627 0.000000 13 H 4.678432 2.484633 0.000000 14 H 1.107695 3.465679 5.372771 0.000000 15 H 2.832717 4.937995 5.928959 2.496733 0.000000 16 H 1.108171 2.454108 4.750216 1.806264 3.928220 17 O 1.439655 3.856114 5.571088 2.056305 2.891432 18 S 2.735375 4.883479 5.987050 3.167862 2.450726 19 O 3.597008 5.059550 5.710137 4.303226 3.575823 16 17 18 19 16 H 0.000000 17 O 2.005142 0.000000 18 S 3.569092 1.682971 0.000000 19 O 4.269649 2.643057 1.457621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644819 0.8394075 0.6951624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1286731586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000581 -0.000100 -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) = -0.744756214036E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.00D-03 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 0.001066737 0.000182699 0.001164531 2 6 0.000545842 -0.000075609 0.000104625 3 6 0.000090476 -0.000424764 -0.000817590 4 6 -0.000185365 -0.000543700 -0.001252867 5 6 0.000191405 -0.000418433 -0.000562849 6 6 0.000877552 0.000125608 0.000877835 7 1 0.000031005 -0.000046829 -0.000051820 8 1 0.000114118 0.000062053 0.000194485 9 1 0.000051067 -0.000001418 0.000022569 10 6 0.000250796 -0.000495981 -0.000422810 11 6 -0.000002620 -0.000209200 -0.001287470 12 1 0.000003039 -0.000050721 -0.000079797 13 1 0.000090887 0.000036025 0.000159475 14 1 0.000143036 0.000071022 -0.000191514 15 1 0.000069996 -0.000063675 -0.000016736 16 1 -0.000045447 -0.000135258 -0.000190048 17 8 -0.001460843 0.000249178 0.001747533 18 16 -0.001336899 -0.000207911 0.001397743 19 8 -0.000494782 0.001946914 -0.000795295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946914 RMS 0.000646316 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013645966 at pt 72 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.43210 # 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 2.676368 -1.122582 -0.110716 2 6 0 1.490462 -1.404031 0.570754 3 6 0 0.515566 -0.406785 0.712516 4 6 0 0.742204 0.875897 0.170781 5 6 0 1.947473 1.158455 -0.481076 6 6 0 2.909961 0.156993 -0.627883 7 1 0 -0.942593 -1.736186 1.616080 8 1 0 3.421110 -1.906039 -0.246535 9 1 0 1.312956 -2.401730 0.967210 10 6 0 -0.818515 -0.687160 1.300248 11 6 0 -0.371829 1.875759 0.221230 12 1 0 2.125994 2.149693 -0.895269 13 1 0 3.837283 0.368023 -1.157240 14 1 0 -0.575780 2.225710 1.252461 15 1 0 -1.034145 -0.066886 2.186122 16 1 0 -0.206120 2.753022 -0.435527 17 8 0 -1.601788 1.322014 -0.280888 18 16 0 -2.022891 -0.289435 -0.043878 19 8 0 -1.675822 -1.165787 -1.155844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420567 1.401791 0.000000 4 C 2.795380 2.432682 1.410715 0.000000 5 C 2.423135 2.807408 2.434132 1.399082 0.000000 6 C 1.399764 2.426624 2.801365 2.419475 1.396733 7 H 4.056503 2.668856 2.170245 3.427887 4.596683 8 H 1.089446 2.155777 3.407306 3.884567 3.408481 9 H 2.158017 1.088159 2.163448 3.420950 3.895518 10 C 3.794024 2.525360 1.484524 2.480864 3.772280 11 C 4.288559 3.787785 2.497767 1.497778 2.527235 12 H 3.409723 3.896418 3.422576 2.161919 1.089026 13 H 2.159823 3.410822 3.889745 3.406037 2.157166 14 H 4.862692 4.231914 2.900448 2.174651 3.242065 15 H 4.489751 3.281922 2.165329 2.847079 4.183952 16 H 4.840924 4.601313 3.438490 2.188727 2.680053 17 O 4.930277 4.209350 2.908399 2.428440 3.558663 18 S 4.773012 3.736810 2.651352 3.008293 4.248685 19 O 4.476128 3.614313 2.978093 3.431510 4.357256 6 7 8 9 10 6 C 0.000000 7 H 4.843725 0.000000 8 H 2.159352 4.747641 0.000000 9 H 3.412009 2.439566 2.482579 0.000000 10 C 4.281567 1.102543 4.674680 2.755691 0.000000 11 C 3.800697 3.913761 5.376541 4.657456 2.816445 12 H 2.157997 5.551860 4.306639 4.984506 4.640923 13 H 1.088429 5.913224 2.484742 4.307789 5.369275 14 H 4.468296 3.995421 5.940830 5.006185 2.923356 15 H 4.850229 1.766321 5.399038 3.527907 1.102728 16 H 4.060337 4.990438 5.907569 5.553984 3.901640 17 O 4.672640 3.658635 5.970847 4.890782 2.674002 18 S 4.987323 2.452670 5.682573 4.075778 1.848075 19 O 4.801864 2.923447 5.230061 3.868812 2.645080 11 12 13 14 15 11 C 0.000000 12 H 2.749678 0.000000 13 H 4.678682 2.484247 0.000000 14 H 1.107926 3.452261 5.360297 0.000000 15 H 2.841362 4.939096 5.924359 2.517502 0.000000 16 H 1.108323 2.452372 4.749548 1.806657 3.938344 17 O 1.439289 3.867671 5.591206 2.054390 2.887456 18 S 2.735755 4.887480 6.001122 3.178141 2.449499 19 O 3.584373 5.051150 5.722491 4.302590 3.576041 16 17 18 19 16 H 0.000000 17 O 2.004890 0.000000 18 S 3.565192 1.682341 0.000000 19 O 4.246875 2.638216 1.457710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716219 0.8362392 0.6929647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0461930099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 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) = -0.748136168434E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 0.000971697 0.000189206 0.001086585 2 6 0.000530213 -0.000033286 0.000165680 3 6 0.000103507 -0.000375679 -0.000717594 4 6 -0.000150044 -0.000486332 -0.001112594 5 6 0.000177656 -0.000384035 -0.000528831 6 6 0.000766681 0.000116616 0.000758316 7 1 0.000028119 -0.000045573 -0.000054894 8 1 0.000100967 0.000061752 0.000180422 9 1 0.000051051 0.000003740 0.000030990 10 6 0.000225164 -0.000479712 -0.000431479 11 6 0.000009566 -0.000180915 -0.001160162 12 1 0.000002555 -0.000047897 -0.000075271 13 1 0.000077372 0.000032015 0.000135880 14 1 0.000133361 0.000063459 -0.000188495 15 1 0.000058804 -0.000062995 -0.000018419 16 1 -0.000046277 -0.000133212 -0.000168556 17 8 -0.001251713 0.000239014 0.001704915 18 16 -0.001180910 -0.000168714 0.001131554 19 8 -0.000607772 0.001692548 -0.000738047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704915 RMS 0.000582354 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015792644 at pt 72 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.69779 # 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 2.685881 -1.120594 -0.100135 2 6 0 1.495676 -1.404428 0.572801 3 6 0 0.516420 -0.410171 0.705737 4 6 0 0.740803 0.871180 0.160128 5 6 0 1.948859 1.155136 -0.486227 6 6 0 2.917520 0.157860 -0.620771 7 1 0 -0.939227 -1.741906 1.609501 8 1 0 3.435434 -1.901056 -0.226233 9 1 0 1.319237 -2.401457 0.971427 10 6 0 -0.816352 -0.692019 1.295873 11 6 0 -0.370975 1.873893 0.210008 12 1 0 2.125878 2.145076 -0.904230 13 1 0 3.848232 0.371359 -1.143129 14 1 0 -0.560785 2.236355 1.239860 15 1 0 -1.027774 -0.074042 2.184607 16 1 0 -0.208636 2.742977 -0.458599 17 8 0 -1.611360 1.323395 -0.268538 18 16 0 -2.027187 -0.289884 -0.039817 19 8 0 -1.680658 -1.153978 -1.161589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420886 1.401842 0.000000 4 C 2.796109 2.432801 1.410637 0.000000 5 C 2.423059 2.806828 2.433689 1.399216 0.000000 6 C 1.399702 2.426313 2.801350 2.420067 1.396769 7 H 4.055896 2.667844 2.170073 3.428032 4.596300 8 H 1.089427 2.155866 3.407631 3.885306 3.408491 9 H 2.157908 1.088164 2.163407 3.420957 3.894937 10 C 3.794489 2.525041 1.484581 2.481580 3.772831 11 C 4.290397 3.789906 2.500033 1.497989 2.526457 12 H 3.409512 3.895863 3.422226 2.161967 1.089056 13 H 2.159821 3.410624 3.889739 3.406526 2.157184 14 H 4.858553 4.234301 2.906847 2.173397 3.232140 15 H 4.484033 3.276530 2.164388 2.849531 4.183848 16 H 4.840858 4.601025 3.438565 2.188123 2.678953 17 O 4.946486 4.219306 2.912372 2.433295 3.570834 18 S 4.786097 3.745407 2.653348 3.008291 4.253975 19 O 4.493825 3.627662 2.977802 3.422232 4.354482 6 7 8 9 10 6 C 0.000000 7 H 4.843317 0.000000 8 H 2.159405 4.746885 0.000000 9 H 3.411701 2.437788 2.482555 0.000000 10 C 4.282244 1.102599 4.675068 2.754666 0.000000 11 C 3.801205 3.918608 5.378596 4.659956 2.821589 12 H 2.157793 5.551787 4.306484 4.983947 4.641797 13 H 1.088424 5.912921 2.484949 4.307630 5.370089 14 H 4.458777 4.013280 5.936107 5.011571 2.940039 15 H 4.846573 1.766454 5.391694 3.520957 1.102925 16 H 4.059801 4.992492 5.907647 5.553790 3.904701 17 O 4.689700 3.657166 5.989074 4.899024 2.672323 18 S 4.998810 2.451994 5.698320 4.084105 1.847133 19 O 4.812135 2.928194 5.254276 3.886558 2.645666 11 12 13 14 15 11 C 0.000000 12 H 2.747606 0.000000 13 H 4.678707 2.483878 0.000000 14 H 1.108152 3.438548 5.347549 0.000000 15 H 2.850417 4.940741 5.920106 2.539402 0.000000 16 H 1.108466 2.450720 4.748825 1.807051 3.948812 17 O 1.438961 3.878944 5.610564 2.052429 2.882936 18 S 2.736307 4.891235 6.014573 3.189011 2.448158 19 O 3.572751 5.043779 5.735471 4.302956 3.576247 16 17 18 19 16 H 0.000000 17 O 2.004736 0.000000 18 S 3.561004 1.681635 0.000000 19 O 4.224607 2.634335 1.457776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785080 0.8330282 0.6907391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9566057647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000213 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) = -0.751202210559E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=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 0.000882198 0.000193995 0.001006735 2 6 0.000508986 -0.000000630 0.000209186 3 6 0.000111714 -0.000336269 -0.000627040 4 6 -0.000123094 -0.000437322 -0.000982745 5 6 0.000160660 -0.000351979 -0.000492471 6 6 0.000666296 0.000109717 0.000652643 7 1 0.000025224 -0.000044357 -0.000057361 8 1 0.000088839 0.000061360 0.000166278 9 1 0.000050230 0.000007834 0.000036653 10 6 0.000200674 -0.000465794 -0.000429540 11 6 0.000014323 -0.000159356 -0.001045249 12 1 0.000001617 -0.000045148 -0.000070364 13 1 0.000065610 0.000028772 0.000115126 14 1 0.000122347 0.000055413 -0.000184743 15 1 0.000049518 -0.000063115 -0.000018958 16 1 -0.000046572 -0.000130545 -0.000148033 17 8 -0.001056766 0.000224791 0.001623445 18 16 -0.001045842 -0.000128446 0.000923971 19 8 -0.000675962 0.001481078 -0.000677533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623445 RMS 0.000524960 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018067701 at pt 72 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.96349 # 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 2.695395 -1.118373 -0.089343 2 6 0 1.501199 -1.404555 0.575445 3 6 0 0.517409 -0.413495 0.699218 4 6 0 0.739548 0.866491 0.149747 5 6 0 1.950188 1.151806 -0.491497 6 6 0 2.924806 0.158772 -0.614033 7 1 0 -0.935882 -1.748128 1.602007 8 1 0 3.449722 -1.895726 -0.205640 9 1 0 1.326064 -2.400774 0.976684 10 6 0 -0.814232 -0.697221 1.291122 11 6 0 -0.369969 1.872033 0.198846 12 1 0 2.125604 2.140383 -0.913465 13 1 0 3.858559 0.374628 -1.129948 14 1 0 -0.545591 2.247267 1.226877 15 1 0 -1.021848 -0.081968 2.182889 16 1 0 -0.211279 2.732585 -0.481790 17 8 0 -1.620416 1.324773 -0.255709 18 16 0 -2.031392 -0.290228 -0.036114 19 8 0 -1.686424 -1.142545 -1.167401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421219 1.401914 0.000000 4 C 2.796817 2.432896 1.410542 0.000000 5 C 2.422968 2.806232 2.433275 1.399374 0.000000 6 C 1.399652 2.426006 2.801370 2.420657 1.396786 7 H 4.055051 2.666691 2.169869 3.428172 4.595844 8 H 1.089409 2.155941 3.407966 3.886025 3.408485 9 H 2.157785 1.088172 2.163374 3.420943 3.894344 10 C 3.794804 2.524626 1.484628 2.482371 3.773414 11 C 4.292089 3.791982 2.502289 1.498182 2.525555 12 H 3.409299 3.895294 3.421890 2.162029 1.089087 13 H 2.159828 3.410425 3.889764 3.407019 2.157198 14 H 4.854272 4.236688 2.913426 2.172173 3.222074 15 H 4.478289 3.270915 2.163447 2.852325 4.184201 16 H 4.840728 4.600680 3.438544 2.187514 2.677853 17 O 4.962143 4.229011 2.916121 2.438001 3.582559 18 S 4.799081 3.754322 2.655616 3.008430 4.259087 19 O 4.512553 3.642404 2.978702 3.414154 4.352683 6 7 8 9 10 6 C 0.000000 7 H 4.842728 0.000000 8 H 2.159464 4.745829 0.000000 9 H 3.411398 2.435852 2.482517 0.000000 10 C 4.282843 1.102657 4.675255 2.753512 0.000000 11 C 3.801523 3.923606 5.380488 4.662449 2.826924 12 H 2.157583 5.551650 4.306330 4.983375 4.642719 13 H 1.088419 5.912388 2.485156 4.307469 5.370792 14 H 4.449092 4.031902 5.931191 5.016969 2.957416 15 H 4.843222 1.766608 5.384211 3.513471 1.103127 16 H 4.059191 4.994402 5.907660 5.553552 3.907728 17 O 4.706060 3.655464 6.006698 4.907162 2.670408 18 S 5.009939 2.451337 5.713928 4.093003 1.846260 19 O 4.823182 2.932518 5.279419 3.905807 2.646388 11 12 13 14 15 11 C 0.000000 12 H 2.745384 0.000000 13 H 4.678499 2.483522 0.000000 14 H 1.108374 3.424583 5.334598 0.000000 15 H 2.859981 4.942945 5.916226 2.562443 0.000000 16 H 1.108602 2.449096 4.748015 1.807441 3.959702 17 O 1.438656 3.889798 5.629053 2.050440 2.878187 18 S 2.736952 4.894715 6.027440 3.200255 2.446737 19 O 3.561933 5.037227 5.748917 4.304056 3.576441 16 17 18 19 16 H 0.000000 17 O 2.004673 0.000000 18 S 3.556521 1.680879 0.000000 19 O 4.202708 2.631198 1.457827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851709 0.8297958 0.6885045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8616855736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.753979287345E-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 0.000797229 0.000196189 0.000925861 2 6 0.000482588 0.000023894 0.000237019 3 6 0.000115958 -0.000303428 -0.000545469 4 6 -0.000102287 -0.000394363 -0.000863510 5 6 0.000143043 -0.000321879 -0.000454264 6 6 0.000576236 0.000104136 0.000560379 7 1 0.000022454 -0.000042734 -0.000058847 8 1 0.000077541 0.000060686 0.000152146 9 1 0.000048586 0.000011002 0.000039902 10 6 0.000177883 -0.000450901 -0.000418627 11 6 0.000013771 -0.000142615 -0.000941220 12 1 0.000000577 -0.000042456 -0.000065121 13 1 0.000055403 0.000026066 0.000097175 14 1 0.000110630 0.000047201 -0.000180306 15 1 0.000041832 -0.000063277 -0.000018853 16 1 -0.000046464 -0.000127347 -0.000128637 17 8 -0.000879095 0.000207637 0.001516122 18 16 -0.000926632 -0.000092380 0.000762365 19 8 -0.000709252 0.001304569 -0.000616114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516122 RMS 0.000472711 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020500223 at pt 72 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.22921 # 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 2.704889 -1.115919 -0.078393 2 6 0 1.506990 -1.404442 0.578617 3 6 0 0.518516 -0.416786 0.692960 4 6 0 0.738411 0.861814 0.139651 5 6 0 1.951442 1.148471 -0.496847 6 6 0 2.931823 0.159741 -0.607646 7 1 0 -0.932573 -1.754866 1.593619 8 1 0 3.463944 -1.890047 -0.184847 9 1 0 1.333373 -2.399725 0.982849 10 6 0 -0.812159 -0.702776 1.286048 11 6 0 -0.368854 1.870148 0.187719 12 1 0 2.125151 2.135624 -0.922913 13 1 0 3.868294 0.377864 -1.117639 14 1 0 -0.530331 2.258375 1.213476 15 1 0 -1.016313 -0.090708 2.181052 16 1 0 -0.214050 2.721838 -0.505066 17 8 0 -1.628924 1.326121 -0.242578 18 16 0 -2.035521 -0.290465 -0.032687 19 8 0 -1.692991 -1.131387 -1.173256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421569 1.402006 0.000000 4 C 2.797500 2.432965 1.410433 0.000000 5 C 2.422859 2.805623 2.432888 1.399552 0.000000 6 C 1.399614 2.425704 2.801430 2.421243 1.396785 7 H 4.054011 2.665426 2.169633 3.428298 4.595319 8 H 1.089391 2.156006 3.408312 3.886717 3.408459 9 H 2.157649 1.088180 2.163349 3.420906 3.893739 10 C 3.794998 2.524133 1.484668 2.483230 3.774032 11 C 4.293636 3.794013 2.504548 1.498361 2.524525 12 H 3.409083 3.894712 3.421567 2.162102 1.089119 13 H 2.159846 3.410227 3.889826 3.407514 2.157205 14 H 4.849890 4.239097 2.920188 2.170988 3.211898 15 H 4.472526 3.265081 2.162509 2.855463 4.185006 16 H 4.840520 4.600275 3.438441 2.186900 2.676735 17 O 4.977193 4.238430 2.919667 2.442531 3.593778 18 S 4.811959 3.763512 2.658124 3.008678 4.264019 19 O 4.532142 3.658346 2.980634 3.407094 4.351686 6 7 8 9 10 6 C 0.000000 7 H 4.841989 0.000000 8 H 2.159524 4.744532 0.000000 9 H 3.411098 2.433803 2.482463 0.000000 10 C 4.283388 1.102721 4.675276 2.752249 0.000000 11 C 3.801653 3.928749 5.382213 4.664936 2.832452 12 H 2.157366 5.551444 4.306175 4.982794 4.643685 13 H 1.088415 5.911665 2.485361 4.307305 5.371418 14 H 4.439286 4.051224 5.926124 5.022398 2.975417 15 H 4.840180 1.766780 5.376598 3.505464 1.103330 16 H 4.058495 4.996162 5.907594 5.553271 3.910729 17 O 4.721667 3.653629 6.023652 4.915161 2.668375 18 S 5.020734 2.450681 5.729392 4.102407 1.845448 19 O 4.834856 2.936420 5.305327 3.926366 2.647216 11 12 13 14 15 11 C 0.000000 12 H 2.742999 0.000000 13 H 4.678065 2.483180 0.000000 14 H 1.108590 3.410397 5.321495 0.000000 15 H 2.870111 4.945700 5.912724 2.586614 0.000000 16 H 1.108733 2.447469 4.747103 1.807821 3.971054 17 O 1.438367 3.900158 5.646621 2.048437 2.873444 18 S 2.737628 4.897918 6.039769 3.211713 2.445266 19 O 3.551733 5.031326 5.762709 4.305665 3.576631 16 17 18 19 16 H 0.000000 17 O 2.004693 0.000000 18 S 3.551741 1.680096 0.000000 19 O 4.181039 2.628614 1.457867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916422 0.8265589 0.6862751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7629428686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.756487958457E-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=7.89D-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 0.000716301 0.000195451 0.000844663 2 6 0.000451382 0.000041789 0.000251336 3 6 0.000116994 -0.000275084 -0.000472447 4 6 -0.000085737 -0.000355457 -0.000754934 5 6 0.000126342 -0.000293274 -0.000414548 6 6 0.000496136 0.000098973 0.000480677 7 1 0.000019883 -0.000040486 -0.000059238 8 1 0.000066949 0.000059589 0.000138132 9 1 0.000046164 0.000013364 0.000041113 10 6 0.000156965 -0.000433192 -0.000400653 11 6 0.000009604 -0.000128944 -0.000846910 12 1 -0.000000313 -0.000039787 -0.000059591 13 1 0.000046571 0.000023720 0.000081858 14 1 0.000098741 0.000039076 -0.000175413 15 1 0.000035456 -0.000063038 -0.000018452 16 1 -0.000046091 -0.000123805 -0.000110436 17 8 -0.000720199 0.000188977 0.001394185 18 16 -0.000819687 -0.000062995 0.000635623 19 8 -0.000715459 0.001155124 -0.000554966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394185 RMS 0.000424634 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023157863 at pt 72 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.49494 # 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 2.714336 -1.113244 -0.067330 2 6 0 1.513001 -1.404114 0.582244 3 6 0 0.519724 -0.420060 0.686955 4 6 0 0.737373 0.857137 0.129846 5 6 0 1.952618 1.145135 -0.502237 6 6 0 2.938585 0.160778 -0.601574 7 1 0 -0.929304 -1.762107 1.584387 8 1 0 3.478066 -1.884034 -0.163944 9 1 0 1.341089 -2.398356 0.989781 10 6 0 -0.810131 -0.708675 1.280699 11 6 0 -0.367667 1.868218 0.176592 12 1 0 2.124523 2.130816 -0.932505 13 1 0 3.877485 0.381094 -1.106119 14 1 0 -0.515101 2.269641 1.199608 15 1 0 -1.011120 -0.100264 2.179157 16 1 0 -0.216958 2.710718 -0.528429 17 8 0 -1.636876 1.327415 -0.229274 18 16 0 -2.039581 -0.290600 -0.029469 19 8 0 -1.700241 -1.120416 -1.179130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421936 1.402115 0.000000 4 C 2.798154 2.433007 1.410311 0.000000 5 C 2.422733 2.805001 2.432529 1.399747 0.000000 6 C 1.399584 2.425408 2.801530 2.421823 1.396767 7 H 4.052815 2.664077 2.169368 3.428403 4.594729 8 H 1.089373 2.156061 3.408671 3.887380 3.408415 9 H 2.157500 1.088190 2.163331 3.420848 3.893124 10 C 3.795093 2.523573 1.484704 2.484150 3.774686 11 C 4.295039 3.796001 2.506821 1.498527 2.523367 12 H 3.408861 3.894118 3.421257 2.162182 1.089151 13 H 2.159872 3.410033 3.889926 3.408010 2.157208 14 H 4.845442 4.241558 2.927143 2.169850 3.201629 15 H 4.466751 3.259041 2.161578 2.858938 4.186244 16 H 4.840225 4.599803 3.438259 2.186283 2.675592 17 O 4.991602 4.247533 2.923024 2.446873 3.604470 18 S 4.824718 3.772922 2.660838 3.009013 4.268781 19 O 4.552432 3.675302 2.983457 3.400897 4.351354 6 7 8 9 10 6 C 0.000000 7 H 4.841124 0.000000 8 H 2.159586 4.743041 0.000000 9 H 3.410803 2.431677 2.482394 0.000000 10 C 4.283898 1.102791 4.675158 2.750892 0.000000 11 C 3.801605 3.934030 5.383774 4.667417 2.838170 12 H 2.157142 5.551167 4.306017 4.982204 4.644694 13 H 1.088411 5.910784 2.485565 4.307140 5.371988 14 H 4.429392 4.071192 5.920952 5.027889 2.993991 15 H 4.837436 1.766966 5.368869 3.496960 1.103534 16 H 4.057708 4.997759 5.907435 5.552937 3.913700 17 O 4.736507 3.651736 6.039893 4.922981 2.666306 18 S 5.031221 2.450016 5.744696 4.112230 1.844688 19 O 4.847034 2.939922 5.331846 3.948037 2.648129 11 12 13 14 15 11 C 0.000000 12 H 2.740449 0.000000 13 H 4.677414 2.482850 0.000000 14 H 1.108801 3.395997 5.308277 0.000000 15 H 2.880837 4.948982 5.909586 2.611896 0.000000 16 H 1.108861 2.445833 4.746086 1.808190 3.982880 17 O 1.438085 3.910001 5.663264 2.046429 2.868863 18 S 2.738294 4.900866 6.051613 3.223275 2.443765 19 O 3.541987 5.025948 5.776755 4.307602 3.576827 16 17 18 19 16 H 0.000000 17 O 2.004791 0.000000 18 S 3.546664 1.679306 0.000000 19 O 4.159462 2.626427 1.457898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979513 0.8233318 0.6840610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6616322333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000549 -0.000138 -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) = -0.758745883612E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 0.000638965 0.000191454 0.000764041 2 6 0.000416308 0.000054212 0.000254152 3 6 0.000115270 -0.000249477 -0.000407556 4 6 -0.000072322 -0.000319390 -0.000656619 5 6 0.000111735 -0.000265910 -0.000373822 6 6 0.000425275 0.000093966 0.000412354 7 1 0.000017541 -0.000037554 -0.000058566 8 1 0.000056994 0.000057985 0.000124344 9 1 0.000043052 0.000015019 0.000040647 10 6 0.000137874 -0.000411881 -0.000377441 11 6 0.000003081 -0.000116936 -0.000761421 12 1 -0.000000905 -0.000037103 -0.000053830 13 1 0.000038950 0.000021613 0.000068938 14 1 0.000087071 0.000031199 -0.000170400 15 1 0.000030144 -0.000062170 -0.000017984 16 1 -0.000045590 -0.000120176 -0.000093402 17 8 -0.000580231 0.000170134 0.001266604 18 16 -0.000722551 -0.000040881 0.000534633 19 8 -0.000700661 0.001025894 -0.000494674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266604 RMS 0.000380079 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026162324 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.76068 # 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 2.723710 -1.110365 -0.056203 2 6 0 1.519180 -1.403598 0.586248 3 6 0 0.521015 -0.423326 0.681186 4 6 0 0.736421 0.852460 0.120324 5 6 0 1.953726 1.141808 -0.507624 6 6 0 2.945112 0.161885 -0.595773 7 1 0 -0.926076 -1.769818 1.574372 8 1 0 3.492044 -1.877711 -0.143016 9 1 0 1.349124 -2.396708 0.997338 10 6 0 -0.808149 -0.714898 1.275117 11 6 0 -0.366435 1.866229 0.165419 12 1 0 2.123749 2.125975 -0.942166 13 1 0 3.886191 0.384337 -1.095288 14 1 0 -0.499961 2.281066 1.185214 15 1 0 -1.006226 -0.110608 2.177243 16 1 0 -0.220018 2.699194 -0.551924 17 8 0 -1.644283 1.328640 -0.215878 18 16 0 -2.043577 -0.290647 -0.026404 19 8 0 -1.708067 -1.109567 -1.185002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422320 1.402240 0.000000 4 C 2.798779 2.433022 1.410177 0.000000 5 C 2.422589 2.804367 2.432196 1.399955 0.000000 6 C 1.399562 2.425117 2.801668 2.422397 1.396734 7 H 4.051493 2.662664 2.169076 3.428483 4.594076 8 H 1.089355 2.156109 3.409041 3.888013 3.408351 9 H 2.157340 1.088201 2.163320 3.420768 3.892499 10 C 3.795107 2.522956 1.484737 2.485127 3.775378 11 C 4.296304 3.797948 2.509113 1.498684 2.522087 12 H 3.408633 3.893513 3.420960 2.162268 1.089183 13 H 2.159906 3.409842 3.890064 3.408505 2.157205 14 H 4.840968 4.244106 2.934310 2.168765 3.191268 15 H 4.460966 3.252808 2.160658 2.862732 4.187884 16 H 4.839836 4.599255 3.437997 2.185662 2.674431 17 O 5.005358 4.256293 2.926197 2.451027 3.614650 18 S 4.837339 3.782490 2.663722 3.009420 4.273398 19 O 4.573274 3.693088 2.987037 3.395431 4.351581 6 7 8 9 10 6 C 0.000000 7 H 4.840155 0.000000 8 H 2.159648 4.741398 0.000000 9 H 3.410510 2.429505 2.482312 0.000000 10 C 4.284384 1.102867 4.674923 2.749450 0.000000 11 C 3.801388 3.939440 5.385173 4.669889 2.844074 12 H 2.156913 5.550820 4.305854 4.981605 4.645743 13 H 1.088407 5.909771 2.485767 4.306972 5.372520 14 H 4.419431 4.091782 5.915719 5.033486 3.013115 15 H 4.834971 1.767160 5.361035 3.487994 1.103736 16 H 4.056835 4.999172 5.907172 5.552535 3.916632 17 O 4.750598 3.649830 6.055399 4.930578 2.664251 18 S 5.041426 2.449334 5.759815 4.122373 1.843970 19 O 4.859615 2.943058 5.358819 3.970612 2.649113 11 12 13 14 15 11 C 0.000000 12 H 2.737742 0.000000 13 H 4.676561 2.482530 0.000000 14 H 1.109008 3.381368 5.294960 0.000000 15 H 2.892171 4.952753 5.906791 2.638282 0.000000 16 H 1.108986 2.444200 4.744973 1.808548 3.995180 17 O 1.437806 3.919350 5.679016 2.044419 2.864539 18 S 2.738926 4.903599 6.063025 3.234885 2.442247 19 O 3.532559 5.021007 5.790987 4.309737 3.577037 16 17 18 19 16 H 0.000000 17 O 2.004963 0.000000 18 S 3.541283 1.678519 0.000000 19 O 4.137842 2.624523 1.457925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041243 0.8201272 0.6818694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5587970266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 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) = -0.760768824003E-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 0.000565132 0.000184274 0.000684754 2 6 0.000378240 0.000062148 0.000247503 3 6 0.000111232 -0.000225647 -0.000350264 4 6 -0.000061209 -0.000285269 -0.000568069 5 6 0.000099570 -0.000239582 -0.000332587 6 6 0.000362882 0.000088857 0.000354150 7 1 0.000015427 -0.000033984 -0.000056932 8 1 0.000047657 0.000055837 0.000110894 9 1 0.000039376 0.000016043 0.000038843 10 6 0.000120461 -0.000386899 -0.000350558 11 6 -0.000004978 -0.000105581 -0.000684033 12 1 -0.000001141 -0.000034370 -0.000047919 13 1 0.000032383 0.000019671 0.000058146 14 1 0.000075877 0.000023631 -0.000165659 15 1 0.000025691 -0.000060587 -0.000017574 16 1 -0.000045097 -0.000116752 -0.000077416 17 8 -0.000458288 0.000152196 0.001139961 18 16 -0.000633587 -0.000025528 0.000452408 19 8 -0.000669629 0.000911543 -0.000435649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139961 RMS 0.000338621 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029693473 at pt 71 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.02642 # 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 2.732981 -1.107303 -0.045058 2 6 0 1.525469 -1.402917 0.590548 3 6 0 0.522371 -0.426584 0.675633 4 6 0 0.735544 0.847787 0.111075 5 6 0 1.954786 1.138502 -0.512962 6 6 0 2.951427 0.163067 -0.590193 7 1 0 -0.922884 -1.777952 1.563645 8 1 0 3.505831 -1.871119 -0.122149 9 1 0 1.357382 -2.394822 1.005372 10 6 0 -0.806211 -0.721418 1.269336 11 6 0 -0.365183 1.864176 0.154145 12 1 0 2.122874 2.121127 -0.951807 13 1 0 3.894475 0.387608 -1.085032 14 1 0 -0.484939 2.292689 1.170210 15 1 0 -1.001592 -0.121692 2.175334 16 1 0 -0.223256 2.687220 -0.575635 17 8 0 -1.651171 1.329784 -0.202431 18 16 0 -2.047511 -0.290621 -0.023451 19 8 0 -1.716366 -1.098795 -1.190847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422719 1.402380 0.000000 4 C 2.799377 2.433011 1.410032 0.000000 5 C 2.422429 2.803722 2.431885 1.400175 0.000000 6 C 1.399547 2.424832 2.801841 2.422964 1.396686 7 H 4.050067 2.661204 2.168761 3.428534 4.593364 8 H 1.089337 2.156150 3.409424 3.888616 3.408269 9 H 2.157170 1.088213 2.163315 3.420667 3.891865 10 C 3.795052 2.522286 1.484770 2.486157 3.776108 11 C 4.297440 3.799857 2.511431 1.498833 2.520693 12 H 3.408400 3.892896 3.420673 2.162360 1.089216 13 H 2.159948 3.409653 3.890236 3.409000 2.157197 14 H 4.836510 4.246794 2.941722 2.167738 3.180798 15 H 4.455177 3.246402 2.159752 2.866826 4.189892 16 H 4.839345 4.598614 3.437646 2.185036 2.673261 17 O 5.018461 4.264683 2.929183 2.454998 3.624354 18 S 4.849798 3.792148 2.666739 3.009894 4.277896 19 O 4.594517 3.711516 2.991246 3.390581 4.352284 6 7 8 9 10 6 C 0.000000 7 H 4.839097 0.000000 8 H 2.159709 4.739631 0.000000 9 H 3.410221 2.427305 2.482217 0.000000 10 C 4.284857 1.102949 4.674586 2.747925 0.000000 11 C 3.801015 3.944974 5.386420 4.672353 2.850167 12 H 2.156679 5.550403 4.305687 4.980997 4.646836 13 H 1.088404 5.908646 2.485968 4.306803 5.373029 14 H 4.409412 4.112993 5.910477 5.039254 3.032801 15 H 4.832761 1.767359 5.353110 3.478605 1.103937 16 H 4.055881 5.000377 5.906793 5.552041 3.919511 17 O 4.763979 3.647938 6.070165 4.937901 2.662233 18 S 5.051377 2.448635 5.774714 4.132727 1.843287 19 O 4.872512 2.945860 5.386088 3.993868 2.650150 11 12 13 14 15 11 C 0.000000 12 H 2.734883 0.000000 13 H 4.675521 2.482218 0.000000 14 H 1.109212 3.366464 5.281545 0.000000 15 H 2.904116 4.956969 5.904307 2.665791 0.000000 16 H 1.109110 2.442600 4.743776 1.808896 4.007945 17 O 1.437528 3.928258 5.693933 2.042407 2.860507 18 S 2.739510 4.906168 6.074055 3.246529 2.440724 19 O 3.523336 5.016454 5.805353 4.311979 3.577262 16 17 18 19 16 H 0.000000 17 O 2.005207 0.000000 18 S 3.535584 1.677746 0.000000 19 O 4.116039 2.622826 1.457949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101836 0.8169570 0.6797050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4553303961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.762571334699E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=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 0.000494865 0.000174144 0.000607574 2 6 0.000338206 0.000066381 0.000233335 3 6 0.000105267 -0.000203029 -0.000299950 4 6 -0.000051904 -0.000252608 -0.000488641 5 6 0.000089795 -0.000214211 -0.000291427 6 6 0.000308098 0.000083600 0.000304755 7 1 0.000013519 -0.000029890 -0.000054473 8 1 0.000038953 0.000053148 0.000097893 9 1 0.000035283 0.000016496 0.000036019 10 6 0.000104570 -0.000358658 -0.000321268 11 6 -0.000014108 -0.000094249 -0.000614105 12 1 -0.000001035 -0.000031567 -0.000041959 13 1 0.000026724 0.000017857 0.000049201 14 1 0.000065295 0.000016330 -0.000161595 15 1 0.000021936 -0.000058299 -0.000017279 16 1 -0.000044741 -0.000113840 -0.000062270 17 8 -0.000352746 0.000135954 0.001018637 18 16 -0.000551759 -0.000015902 0.000383911 19 8 -0.000626218 0.000808344 -0.000378358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018637 RMS 0.000299994 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034024243 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.29217 # 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 2.742115 -1.104087 -0.033939 2 6 0 1.531811 -1.402097 0.595061 3 6 0 0.523773 -0.429829 0.670269 4 6 0 0.734734 0.843125 0.102084 5 6 0 1.955824 1.135233 -0.518199 6 6 0 2.957555 0.164325 -0.584778 7 1 0 -0.919725 -1.786458 1.552282 8 1 0 3.519372 -1.864307 -0.101429 9 1 0 1.365759 -2.392741 1.013734 10 6 0 -0.804317 -0.728199 1.263390 11 6 0 -0.363932 1.862057 0.142699 12 1 0 2.121957 2.116301 -0.961333 13 1 0 3.902399 0.390918 -1.075229 14 1 0 -0.470044 2.304584 1.154485 15 1 0 -0.997186 -0.133451 2.173441 16 1 0 -0.226706 2.674727 -0.599686 17 8 0 -1.657575 1.330839 -0.188936 18 16 0 -2.051383 -0.290540 -0.020576 19 8 0 -1.725034 -1.088073 -1.196639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423134 1.402534 0.000000 4 C 2.799950 2.432978 1.409876 0.000000 5 C 2.422254 2.803065 2.431593 1.400407 0.000000 6 C 1.399537 2.424550 2.802045 2.423527 1.396624 7 H 4.048556 2.659705 2.168427 3.428559 4.592597 8 H 1.089319 2.156185 3.409818 3.889192 3.408169 9 H 2.156990 1.088226 2.163315 3.420545 3.891220 10 C 3.794936 2.521566 1.484803 2.487241 3.776879 11 C 4.298458 3.801733 2.513780 1.498978 2.519191 12 H 3.408159 3.892269 3.420394 2.162457 1.089249 13 H 2.159996 3.409466 3.890438 3.409496 2.157184 14 H 4.832117 4.249689 2.949432 2.166771 3.170187 15 H 4.449386 3.239841 2.158861 2.871196 4.192225 16 H 4.838740 4.597858 3.437190 2.184402 2.672101 17 O 5.030920 4.272677 2.931972 2.458800 3.633638 18 S 4.862064 3.801821 2.669849 3.010430 4.282308 19 O 4.616010 3.730394 2.995957 3.386246 4.353399 6 7 8 9 10 6 C 0.000000 7 H 4.837961 0.000000 8 H 2.159771 4.737763 0.000000 9 H 3.409933 2.425087 2.482112 0.000000 10 C 4.285324 1.103036 4.674158 2.746317 0.000000 11 C 3.800498 3.950631 5.387525 4.674809 2.856451 12 H 2.156438 5.549920 4.305512 4.980380 4.647973 13 H 1.088402 5.907424 2.486168 4.306631 5.373522 14 H 4.399338 4.134861 5.905286 5.045279 3.053092 15 H 4.830778 1.767560 5.345109 3.468835 1.104136 16 H 4.054856 5.001341 5.906284 5.551424 3.922320 17 O 4.776700 3.646067 6.084192 4.944897 2.660252 18 S 5.061095 2.447918 5.789351 4.143175 1.842630 19 O 4.885643 2.948361 5.413485 4.017575 2.651220 11 12 13 14 15 11 C 0.000000 12 H 2.731881 0.000000 13 H 4.674310 2.481913 0.000000 14 H 1.109414 3.351210 5.268017 0.000000 15 H 2.916672 4.961577 5.902097 2.694470 0.000000 16 H 1.109234 2.441076 4.742514 1.809236 4.021161 17 O 1.437250 3.936802 5.708088 2.040389 2.856761 18 S 2.740041 4.908633 6.084751 3.258231 2.439204 19 O 3.514213 5.012257 5.819807 4.314267 3.577499 16 17 18 19 16 H 0.000000 17 O 2.005526 0.000000 18 S 3.529536 1.676992 0.000000 19 O 4.093898 2.621288 1.457973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161478 0.8138331 0.6775713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3520405303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.764167307398E-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=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 0.000428374 0.000161454 0.000533264 2 6 0.000297303 0.000067566 0.000213538 3 6 0.000097761 -0.000181372 -0.000255919 4 6 -0.000044123 -0.000221183 -0.000417641 5 6 0.000082050 -0.000189818 -0.000250991 6 6 0.000260067 0.000078240 0.000262868 7 1 0.000011794 -0.000025424 -0.000051336 8 1 0.000030922 0.000049955 0.000085453 9 1 0.000030934 0.000016435 0.000032471 10 6 0.000090069 -0.000327873 -0.000290575 11 6 -0.000024088 -0.000082619 -0.000551008 12 1 -0.000000645 -0.000028688 -0.000036067 13 1 0.000021835 0.000016154 0.000041827 14 1 0.000055360 0.000009156 -0.000158599 15 1 0.000018757 -0.000055379 -0.000017101 16 1 -0.000044636 -0.000111742 -0.000047667 17 8 -0.000261586 0.000121947 0.000905190 18 16 -0.000476450 -0.000010812 0.000325709 19 8 -0.000573697 0.000714004 -0.000323418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905190 RMS 0.000264066 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039485368 at pt 72 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.55793 # 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 2.751077 -1.100748 -0.022898 2 6 0 1.538143 -1.401163 0.599702 3 6 0 0.525198 -0.433051 0.665068 4 6 0 0.733984 0.838489 0.093333 5 6 0 1.956869 1.132019 -0.523280 6 6 0 2.963519 0.165659 -0.579472 7 1 0 -0.916592 -1.795273 1.540367 8 1 0 3.532607 -1.857331 -0.080949 9 1 0 1.374149 -2.390509 1.022273 10 6 0 -0.802467 -0.735204 1.257310 11 6 0 -0.362699 1.859876 0.130999 12 1 0 2.121063 2.111531 -0.970639 13 1 0 3.910027 0.394277 -1.065753 14 1 0 -0.455267 2.316853 1.137898 15 1 0 -0.992978 -0.145812 2.171571 16 1 0 -0.230413 2.661623 -0.624236 17 8 0 -1.663531 1.331800 -0.175371 18 16 0 -2.055190 -0.290422 -0.017754 19 8 0 -1.733966 -1.077381 -1.202352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.423562 1.402701 0.000000 4 C 2.800502 2.432924 1.409711 0.000000 5 C 2.422065 2.802397 2.431316 1.400650 0.000000 6 C 1.399533 2.424269 2.802274 2.424086 1.396550 7 H 4.046968 2.658175 2.168076 3.428557 4.591781 8 H 1.089301 2.156215 3.410223 3.889744 3.408052 9 H 2.156802 1.088240 2.163320 3.420404 3.890565 10 C 3.794764 2.520794 1.484838 2.488380 3.777693 11 C 4.299370 3.803584 2.516169 1.499121 2.517589 12 H 3.407912 3.891630 3.420120 2.162559 1.089281 13 H 2.160049 3.409278 3.890666 3.409993 2.157166 14 H 4.827846 4.252879 2.957509 2.165871 3.159390 15 H 4.443596 3.233148 2.157989 2.875816 4.194838 16 H 4.838009 4.596960 3.436606 2.183756 2.670971 17 O 5.042748 4.280250 2.934548 2.462446 3.642561 18 S 4.874101 3.811435 2.673012 3.011025 4.286667 19 O 4.637593 3.749523 3.001040 3.382327 4.354866 6 7 8 9 10 6 C 0.000000 7 H 4.836758 0.000000 8 H 2.159832 4.735808 0.000000 9 H 3.409645 2.422854 2.481999 0.000000 10 C 4.285788 1.103128 4.673647 2.744619 0.000000 11 C 3.799851 3.956416 5.388502 4.677262 2.862938 12 H 2.156191 5.549379 4.305330 4.979753 4.649160 13 H 1.088399 5.906118 2.486368 4.306456 5.374007 14 H 4.389202 4.157449 5.900216 5.051672 3.074063 15 H 4.828987 1.767760 5.337046 3.458734 1.104332 16 H 4.053769 5.002027 5.905627 5.550644 3.925035 17 O 4.788818 3.644209 6.097485 4.951508 2.658291 18 S 5.070599 2.447186 5.803677 4.153599 1.841991 19 O 4.898928 2.950588 5.440832 4.041490 2.652303 11 12 13 14 15 11 C 0.000000 12 H 2.728738 0.000000 13 H 4.672942 2.481612 0.000000 14 H 1.109614 3.335501 5.254348 0.000000 15 H 2.929841 4.966521 5.900120 2.724396 0.000000 16 H 1.109360 2.439680 4.741207 1.809570 4.034815 17 O 1.436973 3.945071 5.721563 2.038359 2.853264 18 S 2.740517 4.911055 6.095156 3.270041 2.437693 19 O 3.505093 5.008403 5.834303 4.316557 3.577742 16 17 18 19 16 H 0.000000 17 O 2.005925 0.000000 18 S 3.523096 1.676259 0.000000 19 O 4.071246 2.619887 1.457999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220322 0.8107681 0.6754721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2497121599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.765570450253E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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 0.000366024 0.000146755 0.000462565 2 6 0.000256625 0.000066297 0.000189977 3 6 0.000089124 -0.000160679 -0.000217448 4 6 -0.000037682 -0.000190919 -0.000354413 5 6 0.000075763 -0.000166500 -0.000211968 6 6 0.000218006 0.000072810 0.000227254 7 1 0.000010225 -0.000020756 -0.000047674 8 1 0.000023626 0.000046316 0.000073690 9 1 0.000026502 0.000015918 0.000028482 10 6 0.000076869 -0.000295438 -0.000259311 11 6 -0.000034853 -0.000070604 -0.000494079 12 1 -0.000000060 -0.000025747 -0.000030369 13 1 0.000017594 0.000014556 0.000035758 14 1 0.000046042 0.000001890 -0.000157023 15 1 0.000016054 -0.000051937 -0.000017015 16 1 -0.000044878 -0.000110744 -0.000033244 17 8 -0.000182638 0.000110516 0.000800824 18 16 -0.000407338 -0.000009100 0.000275530 19 8 -0.000515006 0.000627367 -0.000271536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800824 RMS 0.000230819 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 = 0.000000058 at pt 43 Maximum DWI gradient std dev = 0.046658390 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.82369 # 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 2.759826 -1.097324 -0.011983 2 6 0 1.544400 -1.400141 0.604385 3 6 0 0.526624 -0.436239 0.660005 4 6 0 0.733289 0.833892 0.084810 5 6 0 1.957951 1.128881 -0.528146 6 6 0 2.969339 0.167069 -0.574220 7 1 0 -0.913482 -1.804335 1.527988 8 1 0 3.545469 -1.850262 -0.060807 9 1 0 1.382445 -2.388173 1.030840 10 6 0 -0.800665 -0.742392 1.251129 11 6 0 -0.361507 1.857635 0.118950 12 1 0 2.120258 2.106857 -0.979616 13 1 0 3.917414 0.397694 -1.056481 14 1 0 -0.440596 2.329624 1.120277 15 1 0 -0.988944 -0.158690 2.169727 16 1 0 -0.234434 2.647791 -0.649471 17 8 0 -1.669078 1.332664 -0.161692 18 16 0 -2.058927 -0.290285 -0.014964 19 8 0 -1.743050 -1.066708 -1.207960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396019 0.000000 3 C 2.424003 1.402879 0.000000 4 C 2.801039 2.432851 1.409536 0.000000 5 C 2.421863 2.801715 2.431050 1.400904 0.000000 6 C 1.399535 2.423986 2.802526 2.424643 1.396464 7 H 4.045314 2.656614 2.167714 3.428536 4.590923 8 H 1.089281 2.156239 3.410638 3.890276 3.407920 9 H 2.156606 1.088255 2.163329 3.420245 3.889899 10 C 3.794539 2.519969 1.484875 2.489575 3.778551 11 C 4.300192 3.805422 2.518607 1.499265 2.515890 12 H 3.407659 3.890978 3.419848 2.162666 1.089313 13 H 2.160107 3.409088 3.890915 3.410493 2.157143 14 H 4.823763 4.256466 2.966036 2.165043 3.148350 15 H 4.437812 3.226350 2.157138 2.880657 4.197684 16 H 4.837135 4.595885 3.435867 2.183091 2.669899 17 O 5.053954 4.287370 2.936889 2.465949 3.651186 18 S 4.885868 3.820908 2.676184 3.011677 4.291002 19 O 4.659098 3.768700 3.006361 3.378726 4.356623 6 7 8 9 10 6 C 0.000000 7 H 4.835495 0.000000 8 H 2.159894 4.733775 0.000000 9 H 3.409357 2.420600 2.481877 0.000000 10 C 4.286252 1.103223 4.673054 2.742826 0.000000 11 C 3.799084 3.962334 5.389367 4.679722 2.869639 12 H 2.155936 5.548790 4.305139 4.979115 4.650401 13 H 1.088397 5.904741 2.486566 4.306278 5.374489 14 H 4.378998 4.180846 5.895348 5.058566 3.095813 15 H 4.827357 1.767957 5.328940 3.448354 1.104526 16 H 4.052630 5.002385 5.904801 5.549655 3.927625 17 O 4.800386 3.642349 6.110049 4.957676 2.656325 18 S 5.079902 2.446444 5.817636 4.163878 1.841362 19 O 4.912275 2.952573 5.467938 4.065367 2.653373 11 12 13 14 15 11 C 0.000000 12 H 2.725457 0.000000 13 H 4.671427 2.481313 0.000000 14 H 1.109813 3.319209 5.240504 0.000000 15 H 2.943625 4.971740 5.898333 2.755674 0.000000 16 H 1.109488 2.438479 4.739877 1.809901 4.048888 17 O 1.436696 3.953156 5.734432 2.036307 2.849953 18 S 2.740936 4.913495 6.105303 3.282026 2.436197 19 O 3.495874 5.004878 5.848783 4.318814 3.577980 16 17 18 19 16 H 0.000000 17 O 2.006412 0.000000 18 S 3.516200 1.675552 0.000000 19 O 4.047880 2.618613 1.458030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278485 0.8077760 0.6734118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1491620852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000230 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) = -0.766794734891E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-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=5.50D-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 0.000308224 0.000130621 0.000396312 2 6 0.000217382 0.000063103 0.000164412 3 6 0.000079720 -0.000140964 -0.000183864 4 6 -0.000032530 -0.000161942 -0.000298323 5 6 0.000070421 -0.000144457 -0.000175125 6 6 0.000181190 0.000067463 0.000196738 7 1 0.000008792 -0.000016068 -0.000043648 8 1 0.000017142 0.000042316 0.000062720 9 1 0.000022157 0.000015012 0.000024321 10 6 0.000064924 -0.000262354 -0.000228220 11 6 -0.000046372 -0.000058271 -0.000442627 12 1 0.000000618 -0.000022777 -0.000024994 13 1 0.000013896 0.000013059 0.000030747 14 1 0.000037259 -0.000005753 -0.000157179 15 1 0.000013752 -0.000048112 -0.000016978 16 1 -0.000045544 -0.000111102 -0.000018571 17 8 -0.000113792 0.000101918 0.000705859 18 16 -0.000344341 -0.000009719 0.000231946 19 8 -0.000452897 0.000548027 -0.000223526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705859 RMS 0.000200352 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056227578 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.08944 # 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 2.768319 -1.093855 -0.001250 2 6 0 1.550521 -1.399061 0.609030 3 6 0 0.528028 -0.439380 0.655061 4 6 0 0.732640 0.829352 0.076506 5 6 0 1.959095 1.125844 -0.532739 6 6 0 2.975030 0.168555 -0.568970 7 1 0 -0.910394 -1.813578 1.515244 8 1 0 3.557890 -1.843174 -0.041109 9 1 0 1.390541 -2.385782 1.039289 10 6 0 -0.798914 -0.749719 1.244883 11 6 0 -0.360381 1.855337 0.106452 12 1 0 2.119604 2.102324 -0.988149 13 1 0 3.924605 0.401175 -1.047299 14 1 0 -0.426018 2.343035 1.101424 15 1 0 -0.985066 -0.171994 2.167913 16 1 0 -0.238837 2.633089 -0.675588 17 8 0 -1.674250 1.333428 -0.147847 18 16 0 -2.062586 -0.290148 -0.012190 19 8 0 -1.752165 -1.056042 -1.213442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395931 0.000000 3 C 2.424455 1.403067 0.000000 4 C 2.801564 2.432763 1.409352 0.000000 5 C 2.421650 2.801021 2.430792 1.401170 0.000000 6 C 1.399541 2.423701 2.802794 2.425202 1.396367 7 H 4.043597 2.655024 2.167347 3.428499 4.590033 8 H 1.089261 2.156258 3.411063 3.890792 3.407773 9 H 2.156401 1.088271 2.163340 3.420069 3.889222 10 C 3.794263 2.519087 1.484916 2.490829 3.779457 11 C 4.300941 3.807261 2.521104 1.499412 2.514098 12 H 3.407398 3.890312 3.419577 2.162779 1.089345 13 H 2.160169 3.408893 3.891182 3.410998 2.157115 14 H 4.819947 4.260567 2.975109 2.164296 3.137005 15 H 4.432041 3.219473 2.156309 2.885687 4.200713 16 H 4.836097 4.594592 3.434934 2.182402 2.668913 17 O 5.064544 4.294008 2.938968 2.469321 3.659566 18 S 4.897316 3.830163 2.679324 3.012381 4.295337 19 O 4.680343 3.787717 3.011786 3.375342 4.358604 6 7 8 9 10 6 C 0.000000 7 H 4.834182 0.000000 8 H 2.159957 4.731667 0.000000 9 H 3.409067 2.418316 2.481751 0.000000 10 C 4.286717 1.103321 4.672383 2.740928 0.000000 11 C 3.798209 3.968393 5.390139 4.682200 2.876570 12 H 2.155673 5.548166 4.304939 4.978466 4.651702 13 H 1.088395 5.903301 2.486765 4.306095 5.374969 14 H 4.368718 4.205151 5.890776 5.066108 3.118454 15 H 4.825853 1.768148 5.320814 3.437754 1.104718 16 H 4.051449 5.002357 5.903781 5.548400 3.930049 17 O 4.811452 3.640466 6.121885 4.963341 2.654319 18 S 5.089006 2.445698 5.831164 4.173892 1.840735 19 O 4.925581 2.954347 5.494599 4.088961 2.654408 11 12 13 14 15 11 C 0.000000 12 H 2.722035 0.000000 13 H 4.669778 2.481015 0.000000 14 H 1.110012 3.302188 5.226447 0.000000 15 H 2.958027 4.977170 5.896692 2.788423 0.000000 16 H 1.109621 2.437550 4.738550 1.810232 4.063354 17 O 1.436422 3.961140 5.746762 2.034224 2.846755 18 S 2.741293 4.916008 6.115213 3.294259 2.434720 19 O 3.486447 5.001662 5.863173 4.320994 3.578204 16 17 18 19 16 H 0.000000 17 O 2.006997 0.000000 18 S 3.508771 1.674875 0.000000 19 O 4.023572 2.617466 1.458068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9336040 0.8048719 0.6713968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0512759303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.767854789893E-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=6.33D-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=2.16D-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 0.000255551 0.000113831 0.000335282 2 6 0.000180592 0.000058546 0.000138564 3 6 0.000069985 -0.000122473 -0.000154562 4 6 -0.000028572 -0.000134343 -0.000248936 5 6 0.000065373 -0.000123905 -0.000141203 6 6 0.000149096 0.000062166 0.000170326 7 1 0.000007480 -0.000011538 -0.000039426 8 1 0.000011551 0.000038062 0.000052669 9 1 0.000018062 0.000013802 0.000020230 10 6 0.000054214 -0.000229657 -0.000198037 11 6 -0.000058599 -0.000045771 -0.000395968 12 1 0.000001287 -0.000019829 -0.000020072 13 1 0.000010659 0.000011660 0.000026575 14 1 0.000028912 -0.000014102 -0.000159308 15 1 0.000011789 -0.000044055 -0.000016943 16 1 -0.000046672 -0.000113021 -0.000003199 17 8 -0.000053142 0.000096280 0.000620136 18 16 -0.000287495 -0.000011762 0.000193941 19 8 -0.000390071 0.000476110 -0.000180067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620136 RMS 0.000172864 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069200236 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.35520 # 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 2.776508 -1.090384 0.009243 2 6 0 1.556444 -1.397949 0.613563 3 6 0 0.529386 -0.442458 0.650223 4 6 0 0.732029 0.824888 0.068417 5 6 0 1.960319 1.122932 -0.537000 6 6 0 2.980593 0.170112 -0.563682 7 1 0 -0.907330 -1.822933 1.502242 8 1 0 3.569797 -1.836147 -0.021967 9 1 0 1.398340 -2.383384 1.047490 10 6 0 -0.797220 -0.757141 1.238613 11 6 0 -0.359348 1.852977 0.093408 12 1 0 2.119153 2.097978 -0.996129 13 1 0 3.931629 0.404724 -1.038116 14 1 0 -0.411534 2.357216 1.081125 15 1 0 -0.981327 -0.185627 2.166136 16 1 0 -0.243699 2.617360 -0.702776 17 8 0 -1.679071 1.334091 -0.133781 18 16 0 -2.066157 -0.290028 -0.009418 19 8 0 -1.761184 -1.045368 -1.218779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424917 1.403266 0.000000 4 C 2.802082 2.432663 1.409159 0.000000 5 C 2.421428 2.800313 2.430538 1.401448 0.000000 6 C 1.399552 2.423411 2.803074 2.425762 1.396258 7 H 4.041823 2.653402 2.166979 3.428455 4.589121 8 H 1.089240 2.156271 3.411496 3.891298 3.407613 9 H 2.156190 1.088289 2.163354 3.419878 3.888533 10 C 3.793934 2.518146 1.484962 2.492143 3.780410 11 C 4.301634 3.809113 2.523670 1.499565 2.512217 12 H 3.407130 3.889634 3.419305 2.162898 1.089376 13 H 2.160235 3.408691 3.891461 3.411509 2.157082 14 H 4.816481 4.265304 2.984825 2.163641 3.125296 15 H 4.426296 3.212552 2.155506 2.890874 4.203873 16 H 4.834872 4.593035 3.433766 2.181683 2.668050 17 O 5.074517 4.300131 2.940760 2.472565 3.667742 18 S 4.908393 3.839119 2.682387 3.013128 4.299686 19 O 4.701139 3.806369 3.017180 3.372068 4.360726 6 7 8 9 10 6 C 0.000000 7 H 4.832826 0.000000 8 H 2.160021 4.729487 0.000000 9 H 3.408775 2.415992 2.481619 0.000000 10 C 4.287183 1.103420 4.671633 2.738920 0.000000 11 C 3.797237 3.974596 5.390837 4.684709 2.883738 12 H 2.155401 5.547521 4.304729 4.977806 4.653065 13 H 1.088393 5.901813 2.486963 4.305909 5.375448 14 H 4.358365 4.230460 5.886603 5.074452 3.142097 15 H 4.824445 1.768333 5.312696 3.426999 1.104908 16 H 4.050238 5.001870 5.902539 5.546816 3.932256 17 O 4.822047 3.638537 6.132987 4.968449 2.652241 18 S 5.097904 2.444952 5.844195 4.183531 1.840102 19 O 4.938724 2.955948 5.520602 4.112038 2.655386 11 12 13 14 15 11 C 0.000000 12 H 2.718471 0.000000 13 H 4.668004 2.480713 0.000000 14 H 1.110210 3.284291 5.212147 0.000000 15 H 2.973040 4.982744 5.895158 2.822757 0.000000 16 H 1.109758 2.436983 4.737254 1.810565 4.078171 17 O 1.436150 3.969090 5.758603 2.032100 2.843590 18 S 2.741576 4.918637 6.124894 3.306805 2.433267 19 O 3.476692 4.998721 5.877374 4.323042 3.578404 16 17 18 19 16 H 0.000000 17 O 2.007692 0.000000 18 S 3.500715 1.674235 0.000000 19 O 3.998075 2.616447 1.458116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9393017 0.8020726 0.6694358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9570308016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.768766192938E-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=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-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 0.000208547 0.000097155 0.000280294 2 6 0.000147269 0.000053150 0.000113969 3 6 0.000060316 -0.000105396 -0.000129092 4 6 -0.000025797 -0.000108317 -0.000205908 5 6 0.000060208 -0.000105141 -0.000110946 6 6 0.000121313 0.000057011 0.000147209 7 1 0.000006286 -0.000007341 -0.000035180 8 1 0.000006928 0.000033682 0.000043657 9 1 0.000014361 0.000012392 0.000016420 10 6 0.000044751 -0.000198401 -0.000169502 11 6 -0.000071366 -0.000033315 -0.000353465 12 1 0.000001853 -0.000016972 -0.000015720 13 1 0.000007820 0.000010349 0.000023060 14 1 0.000020898 -0.000023472 -0.000163553 15 1 0.000010117 -0.000039933 -0.000016868 16 1 -0.000048257 -0.000116621 0.000013282 17 8 0.000000887 0.000093632 0.000543277 18 16 -0.000236993 -0.000014389 0.000160852 19 8 -0.000329141 0.000411929 -0.000141788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543277 RMS 0.000148647 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086817873 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.62095 # 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 2.784349 -1.086953 0.019440 2 6 0 1.562116 -1.396832 0.617923 3 6 0 0.530676 -0.445459 0.645489 4 6 0 0.731446 0.820518 0.060550 5 6 0 1.961632 1.120167 -0.540880 6 6 0 2.986024 0.171736 -0.558329 7 1 0 -0.904295 -1.832333 1.489093 8 1 0 3.581122 -1.829261 -0.003492 9 1 0 1.405760 -2.381025 1.055336 10 6 0 -0.795591 -0.764613 1.232364 11 6 0 -0.358443 1.850546 0.079733 12 1 0 2.118941 2.093861 -1.003462 13 1 0 3.938498 0.408337 -1.028870 14 1 0 -0.397165 2.372270 1.059176 15 1 0 -0.977722 -0.199486 2.164403 16 1 0 -0.249101 2.600442 -0.731182 17 8 0 -1.683559 1.334655 -0.119446 18 16 0 -2.069625 -0.289941 -0.006640 19 8 0 -1.769975 -1.034670 -1.223959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395729 0.000000 3 C 2.425386 1.403474 0.000000 4 C 2.802597 2.432554 1.408957 0.000000 5 C 2.421199 2.799593 2.430286 1.401737 0.000000 6 C 1.399567 2.423115 2.803363 2.426325 1.396139 7 H 4.039996 2.651751 2.166617 3.428411 4.588200 8 H 1.089217 2.156279 3.411936 3.891797 3.407442 9 H 2.155971 1.088308 2.163369 3.419675 3.887833 10 C 3.793555 2.517145 1.485013 2.493517 3.781411 11 C 4.302288 3.810992 2.526312 1.499728 2.510251 12 H 3.406857 3.888943 3.419031 2.163023 1.089407 13 H 2.160303 3.408483 3.891748 3.412025 2.157043 14 H 4.813451 4.270787 2.995267 2.163089 3.113176 15 H 4.420593 3.205623 2.154731 2.896181 4.207118 16 H 4.833439 4.591164 3.432315 2.180926 2.667352 17 O 5.083865 4.305710 2.942239 2.475679 3.675736 18 S 4.919042 3.847705 2.685335 3.013906 4.304051 19 O 4.721297 3.824464 3.022417 3.368797 4.362890 6 7 8 9 10 6 C 0.000000 7 H 4.831440 0.000000 8 H 2.160087 4.727239 0.000000 9 H 3.408481 2.413620 2.481484 0.000000 10 C 4.287650 1.103518 4.670806 2.736800 0.000000 11 C 3.796181 3.980936 5.391482 4.687261 2.891144 12 H 2.155120 5.546871 4.304509 4.977136 4.654491 13 H 1.088392 5.900287 2.487160 4.305720 5.375927 14 H 4.347947 4.256841 5.882933 5.083736 3.166824 15 H 4.823107 1.768509 5.304620 3.416157 1.105096 16 H 4.049015 5.000839 5.901051 5.544838 3.934178 17 O 4.832185 3.636545 6.143344 4.972956 2.650057 18 S 5.106574 2.444215 5.856660 4.192700 1.839459 19 O 4.951566 2.957418 5.545734 4.134387 2.656291 11 12 13 14 15 11 C 0.000000 12 H 2.714764 0.000000 13 H 4.666120 2.480408 0.000000 14 H 1.110407 3.265391 5.197591 0.000000 15 H 2.988643 4.988400 5.893697 2.858759 0.000000 16 H 1.109901 2.436880 4.736024 1.810902 4.093274 17 O 1.435880 3.977045 5.769978 2.029928 2.840380 18 S 2.741768 4.921408 6.134337 3.319707 2.431844 19 O 3.466484 4.995998 5.891265 4.324876 3.578574 16 17 18 19 16 H 0.000000 17 O 2.008509 0.000000 18 S 3.491931 1.673643 0.000000 19 O 3.971137 2.615553 1.458176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449396 0.7993952 0.6675401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8674738160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 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) = -0.769545598996E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=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 0.000167756 0.000081393 0.000232087 2 6 0.000118215 0.000047437 0.000091876 3 6 0.000051076 -0.000089954 -0.000107137 4 6 -0.000024137 -0.000084137 -0.000169030 5 6 0.000054648 -0.000088418 -0.000084949 6 6 0.000097573 0.000052022 0.000126825 7 1 0.000005209 -0.000003630 -0.000031095 8 1 0.000003311 0.000029345 0.000035797 9 1 0.000011169 0.000010893 0.000013066 10 6 0.000036575 -0.000169587 -0.000143354 11 6 -0.000084416 -0.000021114 -0.000314737 12 1 0.000002248 -0.000014298 -0.000012016 13 1 0.000005367 0.000009130 0.000020059 14 1 0.000013132 -0.000034106 -0.000169853 15 1 0.000008698 -0.000035908 -0.000016717 16 1 -0.000050229 -0.000121844 0.000031135 17 8 0.000049526 0.000093930 0.000474885 18 16 -0.000193173 -0.000016958 0.000132349 19 8 -0.000272547 0.000355806 -0.000109192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474885 RMS 0.000128052 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110410091 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.88669 # 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 2.791803 -1.083600 0.029291 2 6 0 1.567495 -1.395731 0.622070 3 6 0 0.531881 -0.448370 0.640868 4 6 0 0.730878 0.816257 0.052914 5 6 0 1.963029 1.117568 -0.544345 6 6 0 2.991306 0.173417 -0.552904 7 1 0 -0.901299 -1.841716 1.475907 8 1 0 3.591813 -1.822586 0.014222 9 1 0 1.412743 -2.378741 1.062755 10 6 0 -0.794033 -0.772091 1.226180 11 6 0 -0.357703 1.848025 0.065375 12 1 0 2.118978 2.090008 -1.010084 13 1 0 3.945205 0.412005 -1.019536 14 1 0 -0.382955 2.388246 1.035407 15 1 0 -0.974250 -0.213475 2.162726 16 1 0 -0.255122 2.582186 -0.760880 17 8 0 -1.687718 1.335121 -0.104815 18 16 0 -2.072978 -0.289899 -0.003853 19 8 0 -1.778417 -1.023926 -1.228979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395616 0.000000 3 C 2.425859 1.403689 0.000000 4 C 2.803110 2.432439 1.408748 0.000000 5 C 2.420964 2.798865 2.430036 1.402035 0.000000 6 C 1.399587 2.422814 2.803655 2.426890 1.396011 7 H 4.038124 2.650073 2.166266 3.428372 4.587282 8 H 1.089193 2.156281 3.412380 3.892292 3.407262 9 H 2.155747 1.088328 2.163385 3.419463 3.887127 10 C 3.793126 2.516087 1.485071 2.494947 3.782455 11 C 4.302920 3.812906 2.529028 1.499904 2.508212 12 H 3.406580 3.888244 3.418754 2.163152 1.089437 13 H 2.160372 3.408267 3.892038 3.412545 2.156999 14 H 4.810932 4.277100 3.006489 2.162652 3.100625 15 H 4.414954 3.198721 2.153987 2.901572 4.210406 16 H 4.831781 4.588933 3.430530 2.180128 2.666868 17 O 5.092573 4.310722 2.943383 2.478650 3.683540 18 S 4.929215 3.855865 2.688135 3.014700 4.308417 19 O 4.740646 3.841842 3.027387 3.365426 4.364991 6 7 8 9 10 6 C 0.000000 7 H 4.830032 0.000000 8 H 2.160154 4.724928 0.000000 9 H 3.408185 2.411199 2.481346 0.000000 10 C 4.288114 1.103615 4.669907 2.734573 0.000000 11 C 3.795056 3.987391 5.392094 4.689861 2.898769 12 H 2.154830 5.546231 4.304281 4.976459 4.655977 13 H 1.088390 5.898737 2.487356 4.305527 5.376402 14 H 4.337491 4.284308 5.879855 5.094059 3.192665 15 H 4.821822 1.768674 5.296625 3.405296 1.105281 16 H 4.047804 4.999166 5.899297 5.542400 3.935734 17 O 4.841859 3.634477 6.152944 4.976830 2.647747 18 S 5.114988 2.443493 5.868502 4.201329 1.838802 19 O 4.963967 2.958804 5.569810 4.155848 2.657111 11 12 13 14 15 11 C 0.000000 12 H 2.710925 0.000000 13 H 4.664140 2.480098 0.000000 14 H 1.110602 3.245403 5.182787 0.000000 15 H 3.004796 4.994078 5.892287 2.896452 0.000000 16 H 1.110050 2.437353 4.734906 1.811242 4.108568 17 O 1.435609 3.985009 5.780888 2.027704 2.837063 18 S 2.741839 4.924323 6.143518 3.332972 2.430454 19 O 3.455703 4.993415 5.904711 4.326393 3.578711 16 17 18 19 16 H 0.000000 17 O 2.009458 0.000000 18 S 3.482321 1.673113 0.000000 19 O 3.942536 2.614779 1.458251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505117 0.7968554 0.6657222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7836373835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000420 -0.000205 -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) = -0.770210645246E-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 0.000133543 0.000067260 0.000191207 2 6 0.000093960 0.000041867 0.000073161 3 6 0.000042588 -0.000076335 -0.000088516 4 6 -0.000023510 -0.000062117 -0.000138165 5 6 0.000048707 -0.000073948 -0.000063552 6 6 0.000077707 0.000047296 0.000108909 7 1 0.000004263 -0.000000513 -0.000027371 8 1 0.000000682 0.000025234 0.000029168 9 1 0.000008552 0.000009422 0.000010275 10 6 0.000029694 -0.000144073 -0.000120324 11 6 -0.000097282 -0.000009432 -0.000279692 12 1 0.000002443 -0.000011894 -0.000008998 13 1 0.000003303 0.000008008 0.000017477 14 1 0.000005575 -0.000046077 -0.000177878 15 1 0.000007496 -0.000032143 -0.000016477 16 1 -0.000052435 -0.000128396 0.000050345 17 8 0.000093392 0.000096781 0.000414603 18 16 -0.000156155 -0.000019086 0.000108023 19 8 -0.000222523 0.000308145 -0.000082195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414603 RMS 0.000111405 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140910005 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.15243 # 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 2.798847 -1.080351 0.038763 2 6 0 1.572561 -1.394660 0.625991 3 6 0 0.532991 -0.451184 0.636373 4 6 0 0.730317 0.812118 0.045526 5 6 0 1.964493 1.115145 -0.547383 6 6 0 2.996418 0.175145 -0.547418 7 1 0 -0.898355 -1.851032 1.462769 8 1 0 3.601842 -1.816170 0.031111 9 1 0 1.419265 -2.376551 1.069721 10 6 0 -0.792555 -0.779542 1.220100 11 6 0 -0.357165 1.845386 0.050324 12 1 0 2.119247 2.086440 -1.015971 13 1 0 3.951725 0.415712 -1.010132 14 1 0 -0.368970 2.405108 1.009714 15 1 0 -0.970913 -0.227516 2.161115 16 1 0 -0.261826 2.562480 -0.791837 17 8 0 -1.691534 1.335496 -0.089887 18 16 0 -2.076205 -0.289909 -0.001055 19 8 0 -1.786417 -1.013114 -1.233840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395494 0.000000 3 C 2.426332 1.403909 0.000000 4 C 2.803622 2.432321 1.408534 0.000000 5 C 2.420726 2.798132 2.429786 1.402340 0.000000 6 C 1.399611 2.422508 2.803947 2.427453 1.395876 7 H 4.036217 2.648377 2.165932 3.428341 4.586374 8 H 1.089169 2.156278 3.412824 3.892783 3.407077 9 H 2.155517 1.088350 2.163403 3.419245 3.886418 10 C 3.792652 2.514977 1.485136 2.496427 3.783537 11 C 4.303542 3.814857 2.531810 1.500094 2.506113 12 H 3.406300 3.887540 3.418477 2.163284 1.089466 13 H 2.160443 3.408045 3.892329 3.413066 2.156950 14 H 4.808974 4.284277 3.018497 2.162339 3.087654 15 H 4.409399 3.191879 2.153276 2.907016 4.213706 16 H 4.829890 4.586303 3.428365 2.179287 2.666653 17 O 5.100626 4.315154 2.944179 2.481456 3.691124 18 S 4.938878 3.863568 2.690768 3.015493 4.312760 19 O 4.759063 3.858404 3.032015 3.361874 4.366926 6 7 8 9 10 6 C 0.000000 7 H 4.828613 0.000000 8 H 2.160223 4.722567 0.000000 9 H 3.407888 2.408739 2.481205 0.000000 10 C 4.288573 1.103709 4.668942 2.732252 0.000000 11 C 3.793879 3.993920 5.392689 4.692508 2.906577 12 H 2.154534 5.545608 4.304048 4.975779 4.657517 13 H 1.088388 5.897173 2.487549 4.305331 5.376873 14 H 4.327035 4.312799 5.877431 5.105453 3.219578 15 H 4.820581 1.768829 5.288746 3.394473 1.105465 16 H 4.046636 4.996750 5.897266 5.539449 3.936836 17 O 4.851046 3.632332 6.161775 4.980066 2.645301 18 S 5.123113 2.442789 5.879688 4.209389 1.838129 19 O 4.975805 2.960146 5.592703 4.176333 2.657845 11 12 13 14 15 11 C 0.000000 12 H 2.706974 0.000000 13 H 4.662088 2.479786 0.000000 14 H 1.110792 3.224310 5.167773 0.000000 15 H 3.021432 4.999736 5.890918 2.935774 0.000000 16 H 1.110202 2.438517 4.733949 1.811583 4.123931 17 O 1.435336 3.992945 5.791306 2.025431 2.833604 18 S 2.741755 4.927363 6.152404 3.346554 2.429103 19 O 3.444250 4.990883 5.917589 4.327463 3.578817 16 17 18 19 16 H 0.000000 17 O 2.010545 0.000000 18 S 3.471805 1.672663 0.000000 19 O 3.912112 2.614115 1.458343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560113 0.7944646 0.6639938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7063967425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.770779603093E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=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 0.000106065 0.000055395 0.000157814 2 6 0.000074571 0.000036836 0.000058264 3 6 0.000035183 -0.000064852 -0.000073148 4 6 -0.000023708 -0.000042475 -0.000113222 5 6 0.000042568 -0.000061806 -0.000046727 6 6 0.000061660 0.000042909 0.000093512 7 1 0.000003460 0.000001979 -0.000024105 8 1 -0.000001050 0.000021527 0.000023788 9 1 0.000006519 0.000008088 0.000008074 10 6 0.000024114 -0.000122555 -0.000100913 11 6 -0.000109306 0.000001342 -0.000248562 12 1 0.000002446 -0.000009830 -0.000006653 13 1 0.000001642 0.000007002 0.000015275 14 1 -0.000001740 -0.000059164 -0.000186984 15 1 0.000006524 -0.000028798 -0.000016198 16 1 -0.000054632 -0.000135693 0.000070505 17 8 0.000132477 0.000101546 0.000362141 18 16 -0.000126107 -0.000020369 0.000087881 19 8 -0.000180686 0.000268916 -0.000060742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362141 RMS 0.000098865 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178084273 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.41816 # 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 2.805479 -1.077214 0.047846 2 6 0 1.577316 -1.393625 0.629695 3 6 0 0.534005 -0.453900 0.632019 4 6 0 0.729755 0.808103 0.038396 5 6 0 1.966000 1.112902 -0.550006 6 6 0 3.001340 0.176911 -0.541895 7 1 0 -0.895474 -1.860252 1.449732 8 1 0 3.611220 -1.810028 0.047163 9 1 0 1.425343 -2.374464 1.076253 10 6 0 -0.791160 -0.786944 1.214145 11 6 0 -0.356858 1.842589 0.034617 12 1 0 2.119712 2.083160 -1.021145 13 1 0 3.958033 0.419447 -1.000699 14 1 0 -0.355299 2.422730 0.982087 15 1 0 -0.967714 -0.241558 2.159576 16 1 0 -0.269252 2.541271 -0.823903 17 8 0 -1.694986 1.335788 -0.074698 18 16 0 -2.079303 -0.289968 0.001751 19 8 0 -1.793934 -1.002215 -1.238551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395367 0.000000 3 C 2.426804 1.404132 0.000000 4 C 2.804130 2.432201 1.408318 0.000000 5 C 2.420488 2.797401 2.429540 1.402648 0.000000 6 C 1.399638 2.422200 2.804236 2.428012 1.395734 7 H 4.034290 2.646676 2.165616 3.428317 4.585481 8 H 1.089144 2.156270 3.413267 3.893268 3.406888 9 H 2.155285 1.088373 2.163422 3.419024 3.885711 10 C 3.792140 2.513826 1.485211 2.497948 3.784650 11 C 4.304161 3.816835 2.534638 1.500301 2.503976 12 H 3.406022 3.886837 3.418200 2.163418 1.089495 13 H 2.160514 3.407818 3.892617 3.413583 2.156896 14 H 4.807592 4.292290 3.031239 2.162155 3.074311 15 H 4.403943 3.185118 2.152598 2.912489 4.216999 16 H 4.827769 4.583248 3.425782 2.178404 2.666760 17 O 5.108012 4.319008 2.944628 2.484071 3.698434 18 S 4.948028 3.870819 2.693230 3.016274 4.317054 19 O 4.776509 3.874128 3.036277 3.358102 4.368628 6 7 8 9 10 6 C 0.000000 7 H 4.827191 0.000000 8 H 2.160294 4.720172 0.000000 9 H 3.407592 2.406262 2.481063 0.000000 10 C 4.289027 1.103800 4.667923 2.729857 0.000000 11 C 3.792670 4.000461 5.393275 4.695187 2.914506 12 H 2.154236 5.545005 4.303812 4.975102 4.659098 13 H 1.088387 5.895606 2.487740 4.305134 5.377336 14 H 4.316625 4.342168 5.875679 5.117873 3.247435 15 H 4.819383 1.768974 5.281007 3.383726 1.105648 16 H 4.045553 4.993493 5.894966 5.535946 3.937390 17 O 4.859706 3.630121 6.169833 4.982681 2.642727 18 S 5.130932 2.442108 5.890221 4.216897 1.837443 19 O 4.987015 2.961473 5.614384 4.195847 2.658499 11 12 13 14 15 11 C 0.000000 12 H 2.702944 0.000000 13 H 4.659989 2.479473 0.000000 14 H 1.110975 3.202174 5.152612 0.000000 15 H 3.038464 5.005347 5.889588 2.976569 0.000000 16 H 1.110355 2.440475 4.733216 1.811920 4.139218 17 O 1.435055 4.000780 5.801188 2.023116 2.830004 18 S 2.741477 4.930495 6.160974 3.360354 2.427793 19 O 3.432062 4.988329 5.929824 4.327950 3.578897 16 17 18 19 16 H 0.000000 17 O 2.011769 0.000000 18 S 3.460332 1.672312 0.000000 19 O 3.879804 2.613542 1.458452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614354 0.7922255 0.6623620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6362632923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.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) = -0.771270807268E-01 A.U. after 15 cycles NFock= 14 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=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 0.000084942 0.000045970 0.000131811 2 6 0.000059976 0.000032528 0.000047018 3 6 0.000028982 -0.000055437 -0.000060996 4 6 -0.000024579 -0.000025635 -0.000093880 5 6 0.000036834 -0.000051989 -0.000034080 6 6 0.000049230 0.000039218 0.000080779 7 1 0.000002816 0.000003876 -0.000021432 8 1 -0.000002044 0.000018369 0.000019608 9 1 0.000005027 0.000006960 0.000006430 10 6 0.000019779 -0.000105369 -0.000085439 11 6 -0.000119821 0.000010844 -0.000221936 12 1 0.000002307 -0.000008138 -0.000004906 13 1 0.000000395 0.000006145 0.000013452 14 1 -0.000008718 -0.000072858 -0.000196212 15 1 0.000005763 -0.000025992 -0.000015934 16 1 -0.000056536 -0.000142910 0.000090764 17 8 0.000166400 0.000107316 0.000317260 18 16 -0.000102817 -0.000020844 0.000071891 19 8 -0.000147937 0.000237944 -0.000044197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317260 RMS 0.000090257 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219877114 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.68390 # 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 2.811730 -1.074181 0.056558 2 6 0 1.581790 -1.392623 0.633208 3 6 0 0.534932 -0.456528 0.627811 4 6 0 0.729191 0.804208 0.031527 5 6 0 1.967526 1.110837 -0.552246 6 6 0 3.006069 0.178717 -0.536358 7 1 0 -0.892664 -1.869369 1.436797 8 1 0 3.620001 -1.804143 0.062420 9 1 0 1.431027 -2.372474 1.082396 10 6 0 -0.789845 -0.794291 1.208314 11 6 0 -0.356801 1.839592 0.018335 12 1 0 2.120324 2.080163 -1.025657 13 1 0 3.964115 0.423206 -0.991278 14 1 0 -0.342034 2.440905 0.952599 15 1 0 -0.964644 -0.255588 2.158105 16 1 0 -0.277404 2.518565 -0.856831 17 8 0 -1.698038 1.336009 -0.059319 18 16 0 -2.082280 -0.290065 0.004566 19 8 0 -1.800999 -0.991220 -1.243118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395237 0.000000 3 C 2.427269 1.404356 0.000000 4 C 2.804629 2.432080 1.408101 0.000000 5 C 2.420253 2.796678 2.429299 1.402956 0.000000 6 C 1.399667 2.421893 2.804522 2.428560 1.395590 7 H 4.032359 2.644988 2.165318 3.428296 4.584605 8 H 1.089119 2.156259 3.413706 3.893743 3.406698 9 H 2.155052 1.088396 2.163442 3.418802 3.885014 10 C 3.791599 2.512648 1.485295 2.499500 3.785787 11 C 4.304779 3.818824 2.537483 1.500524 2.501828 12 H 3.405748 3.886142 3.417928 2.163550 1.089522 13 H 2.160583 3.407590 3.892902 3.414092 2.156839 14 H 4.806760 4.301052 3.044614 2.162099 3.060671 15 H 4.398590 3.178440 2.151953 2.917976 4.220277 16 H 4.825438 4.579761 3.422752 2.177483 2.667242 17 O 5.114729 4.322302 2.944740 2.486464 3.705407 18 S 4.956700 3.877658 2.695541 3.017040 4.321284 19 O 4.793048 3.889085 3.040205 3.354124 4.370095 6 7 8 9 10 6 C 0.000000 7 H 4.825775 0.000000 8 H 2.160365 4.717766 0.000000 9 H 3.407299 2.403800 2.480919 0.000000 10 C 4.289474 1.103888 4.666864 2.727414 0.000000 11 C 3.791449 4.006941 5.393858 4.697877 2.922485 12 H 2.153940 5.544418 4.303577 4.974433 4.660708 13 H 1.088385 5.894044 2.487926 4.304937 5.377792 14 H 4.306307 4.372196 5.874570 5.131199 3.276037 15 H 4.818227 1.769111 5.273413 3.373069 1.105829 16 H 4.044600 4.989312 5.892418 5.531871 3.937313 17 O 4.867803 3.627869 6.177128 4.984717 2.640054 18 S 5.138448 2.441449 5.900151 4.223916 1.836748 19 O 4.997616 2.962796 5.634937 4.214483 2.659085 11 12 13 14 15 11 C 0.000000 12 H 2.698877 0.000000 13 H 4.657873 2.479164 0.000000 14 H 1.111146 3.179125 5.137382 0.000000 15 H 3.055793 5.010898 5.888297 3.018603 0.000000 16 H 1.110506 2.443317 4.732768 1.812249 4.154283 17 O 1.434762 4.008424 5.810485 2.020772 2.826308 18 S 2.740969 4.933682 6.169227 3.374229 2.426526 19 O 3.419133 4.985726 5.941428 4.327729 3.578961 16 17 18 19 16 H 0.000000 17 O 2.013123 0.000000 18 S 3.447896 1.672077 0.000000 19 O 3.845666 2.613040 1.458579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667897 0.7901304 0.6608263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5732196262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000284 0.000062 -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) = -0.771701975011E-01 A.U. after 15 cycles NFock= 14 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=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 0.000069637 0.000039084 0.000112500 2 6 0.000049464 0.000029102 0.000038967 3 6 0.000024092 -0.000048262 -0.000051863 4 6 -0.000025682 -0.000011666 -0.000079842 5 6 0.000031771 -0.000044237 -0.000024815 6 6 0.000040241 0.000036265 0.000070975 7 1 0.000002334 0.000005288 -0.000019409 8 1 -0.000002497 0.000015834 0.000016517 9 1 0.000003996 0.000006058 0.000005254 10 6 0.000016565 -0.000092524 -0.000073881 11 6 -0.000128272 0.000018684 -0.000200529 12 1 0.000002098 -0.000006808 -0.000003641 13 1 -0.000000460 0.000005469 0.000012026 14 1 -0.000015216 -0.000086447 -0.000204551 15 1 0.000005212 -0.000023813 -0.000015774 16 1 -0.000057886 -0.000149189 0.000110056 17 8 0.000194634 0.000113089 0.000279757 18 16 -0.000085752 -0.000020633 0.000060045 19 8 -0.000124277 0.000214706 -0.000031791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279757 RMS 0.000084989 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262362065 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.94964 # 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 2.817652 -1.071224 0.064941 2 6 0 1.586027 -1.391650 0.636556 3 6 0 0.535790 -0.459086 0.623737 4 6 0 0.728635 0.800423 0.024909 5 6 0 1.969061 1.108947 -0.554134 6 6 0 3.010620 0.180573 -0.530811 7 1 0 -0.889924 -1.878395 1.423917 8 1 0 3.628270 -1.798465 0.076969 9 1 0 1.436387 -2.370570 1.088197 10 6 0 -0.788600 -0.801593 1.202582 11 6 0 -0.356995 1.836352 0.001575 12 1 0 2.121045 2.077440 -1.029569 13 1 0 3.969983 0.427009 -0.981886 14 1 0 -0.329261 2.459378 0.921393 15 1 0 -0.961680 -0.269633 2.156688 16 1 0 -0.286252 2.494425 -0.890323 17 8 0 -1.700652 1.336169 -0.043853 18 16 0 -2.085156 -0.290182 0.007395 19 8 0 -1.807717 -0.980136 -1.247539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427727 1.404578 0.000000 4 C 2.805112 2.431957 1.407887 0.000000 5 C 2.420022 2.795969 2.429068 1.403258 0.000000 6 C 1.399697 2.421590 2.804804 2.429093 1.395445 7 H 4.030442 2.643329 2.165037 3.428268 4.583742 8 H 1.089095 2.156246 3.414137 3.894203 3.406510 9 H 2.154819 1.088419 2.163463 3.418581 3.884332 10 C 3.791040 2.511455 1.485390 2.501074 3.786939 11 C 4.305391 3.820803 2.540312 1.500762 2.499693 12 H 3.405480 3.885460 3.417662 2.163678 1.089549 13 H 2.160651 3.407363 3.893183 3.414588 2.156781 14 H 4.806425 4.310438 3.058487 2.162165 3.046822 15 H 4.393325 3.171834 2.151336 2.923468 4.223539 16 H 4.822924 4.575846 3.419262 2.176531 2.668147 17 O 5.120786 4.325068 2.944535 2.488612 3.711982 18 S 4.964964 3.884155 2.697733 3.017805 4.325454 19 O 4.808839 3.903416 3.043878 3.350014 4.371399 6 7 8 9 10 6 C 0.000000 7 H 4.824371 0.000000 8 H 2.160436 4.715373 0.000000 9 H 3.407012 2.401389 2.480773 0.000000 10 C 4.289916 1.103973 4.665780 2.724948 0.000000 11 C 3.790233 4.013279 5.394434 4.700549 2.930436 12 H 2.153649 5.543839 4.303347 4.973780 4.662334 13 H 1.088383 5.892493 2.488107 4.304741 5.378241 14 H 4.296121 4.402629 5.874039 5.145264 3.305146 15 H 4.817105 1.769241 5.265947 3.362490 1.106009 16 H 4.043825 4.984143 5.889656 5.527224 3.936539 17 O 4.875306 3.625610 6.183684 4.986228 2.637322 18 S 5.145698 2.440806 5.909569 4.230534 1.836047 19 O 5.007725 2.964101 5.654550 4.232397 2.659618 11 12 13 14 15 11 C 0.000000 12 H 2.694822 0.000000 13 H 4.655769 2.478865 0.000000 14 H 1.111303 3.155333 5.122157 0.000000 15 H 3.073325 5.016391 5.887042 3.061603 0.000000 16 H 1.110652 2.447109 4.732667 1.812565 4.168992 17 O 1.434455 4.015779 5.819157 2.018418 2.822598 18 S 2.740205 4.936908 6.177197 3.388014 2.425300 19 O 3.405507 4.983116 5.952516 4.326702 3.579015 16 17 18 19 16 H 0.000000 17 O 2.014595 0.000000 18 S 3.434529 1.671971 0.000000 19 O 3.809859 2.612583 1.458722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720902 0.7881615 0.6593768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5166965068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\E3_endo_IRC2_vhp115.chk" B after Tr= 0.000321 -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) = -0.772089554380E-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 0.000059167 0.000034417 0.000099054 2 6 0.000042437 0.000026504 0.000033407 3 6 0.000020413 -0.000043094 -0.000045506 4 6 -0.000026777 -0.000000636 -0.000070488 5 6 0.000027764 -0.000038277 -0.000018085 6 6 0.000034278 0.000034310 0.000064129 7 1 0.000002005 0.000006348 -0.000018029 8 1 -0.000002590 0.000013909 0.000014356 9 1 0.000003334 0.000005364 0.000004445 10 6 0.000014300 -0.000083738 -0.000065941 11 6 -0.000134384 0.000024551 -0.000184866 12 1 0.000001880 -0.000005786 -0.000002737 13 1 -0.000000991 0.000004988 0.000011016 14 1 -0.000021095 -0.000099231 -0.000211232 15 1 0.000004860 -0.000022296 -0.000015801 16 1 -0.000058526 -0.000153904 0.000127413 17 8 0.000216946 0.000118037 0.000249353 18 16 -0.000074117 -0.000019891 0.000052257 19 8 -0.000108905 0.000198425 -0.000022747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249353 RMS 0.000082204 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300891688 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 12.21538 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 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 -0.07180 -12.21538 2 -0.07176 -11.94964 3 -0.07172 -11.68390 4 -0.07167 -11.41816 5 -0.07161 -11.15243 6 -0.07155 -10.88669 7 -0.07147 -10.62095 8 -0.07138 -10.35520 9 -0.07127 -10.08944 10 -0.07115 -9.82369 11 -0.07101 -9.55793 12 -0.07085 -9.29217 13 -0.07067 -9.02642 14 -0.07047 -8.76068 15 -0.07024 -8.49494 16 -0.06999 -8.22921 17 -0.06971 -7.96349 18 -0.06941 -7.69779 19 -0.06907 -7.43210 20 -0.06869 -7.16644 21 -0.06828 -6.90080 22 -0.06783 -6.63518 23 -0.06732 -6.36959 24 -0.06676 -6.10401 25 -0.06613 -5.83845 26 -0.06542 -5.57291 27 -0.06461 -5.30744 28 -0.06369 -5.04213 29 -0.06262 -4.77720 30 -0.06131 -4.51266 31 -0.05962 -4.24815 32 -0.05740 -3.98382 33 -0.05443 -3.71928 34 -0.05053 -3.45410 35 -0.04570 -3.18855 36 -0.04014 -2.92287 37 -0.03411 -2.65715 38 -0.02791 -2.39141 39 -0.02184 -2.12567 40 -0.01620 -1.85993 41 -0.01125 -1.59419 42 -0.00720 -1.32845 43 -0.00415 -1.06273 44 -0.00206 -0.79702 45 -0.00080 -0.53134 46 -0.00017 -0.26570 47 0.00000 0.00000 48 -0.00013 0.26570 49 -0.00044 0.53138 50 -0.00087 0.79709 51 -0.00135 1.06281 52 -0.00185 1.32853 53 -0.00235 1.59426 54 -0.00282 1.85999 55 -0.00327 2.12572 56 -0.00369 2.39145 57 -0.00407 2.65718 58 -0.00442 2.92291 59 -0.00474 3.18864 60 -0.00503 3.45438 61 -0.00529 3.72011 62 -0.00553 3.98584 63 -0.00574 4.25157 64 -0.00594 4.51730 65 -0.00611 4.78303 66 -0.00627 5.04876 67 -0.00642 5.31449 68 -0.00655 5.58022 69 -0.00667 5.84595 70 -0.00679 6.11168 71 -0.00689 6.37741 72 -0.00698 6.64314 73 -0.00706 6.90886 74 -0.00714 7.17457 75 -0.00721 7.44028 76 -0.00727 7.70597 77 -0.00733 7.97165 78 -0.00739 8.23731 79 -0.00744 8.50296 80 -0.00748 8.76859 81 -0.00753 9.03422 82 -0.00757 9.29984 83 -0.00761 9.56547 84 -0.00765 9.83110 -------------------------------------------------------------------------- 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 2.817652 -1.071224 0.064941 2 6 0 1.586027 -1.391650 0.636556 3 6 0 0.535790 -0.459086 0.623737 4 6 0 0.728635 0.800423 0.024909 5 6 0 1.969061 1.108947 -0.554134 6 6 0 3.010620 0.180573 -0.530811 7 1 0 -0.889924 -1.878395 1.423917 8 1 0 3.628270 -1.798465 0.076969 9 1 0 1.436387 -2.370570 1.088197 10 6 0 -0.788600 -0.801593 1.202582 11 6 0 -0.356995 1.836352 0.001575 12 1 0 2.121045 2.077440 -1.029569 13 1 0 3.969983 0.427009 -0.981886 14 1 0 -0.329261 2.459378 0.921393 15 1 0 -0.961680 -0.269633 2.156688 16 1 0 -0.286252 2.494425 -0.890323 17 8 0 -1.700652 1.336169 -0.043853 18 16 0 -2.085156 -0.290182 0.007395 19 8 0 -1.807717 -0.980136 -1.247539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427727 1.404578 0.000000 4 C 2.805112 2.431957 1.407887 0.000000 5 C 2.420022 2.795969 2.429068 1.403258 0.000000 6 C 1.399697 2.421590 2.804804 2.429093 1.395445 7 H 4.030442 2.643329 2.165037 3.428268 4.583742 8 H 1.089095 2.156246 3.414137 3.894203 3.406510 9 H 2.154819 1.088419 2.163463 3.418581 3.884332 10 C 3.791040 2.511455 1.485390 2.501074 3.786939 11 C 4.305391 3.820803 2.540312 1.500762 2.499693 12 H 3.405480 3.885460 3.417662 2.163678 1.089549 13 H 2.160651 3.407363 3.893183 3.414588 2.156781 14 H 4.806425 4.310438 3.058487 2.162165 3.046822 15 H 4.393325 3.171834 2.151336 2.923468 4.223539 16 H 4.822924 4.575846 3.419262 2.176531 2.668147 17 O 5.120786 4.325068 2.944535 2.488612 3.711982 18 S 4.964964 3.884155 2.697733 3.017805 4.325454 19 O 4.808839 3.903416 3.043878 3.350014 4.371399 6 7 8 9 10 6 C 0.000000 7 H 4.824371 0.000000 8 H 2.160436 4.715373 0.000000 9 H 3.407012 2.401389 2.480773 0.000000 10 C 4.289916 1.103973 4.665780 2.724948 0.000000 11 C 3.790233 4.013279 5.394434 4.700549 2.930436 12 H 2.153649 5.543839 4.303347 4.973780 4.662334 13 H 1.088383 5.892493 2.488107 4.304741 5.378241 14 H 4.296121 4.402629 5.874039 5.145264 3.305146 15 H 4.817105 1.769241 5.265947 3.362490 1.106009 16 H 4.043825 4.984143 5.889656 5.527224 3.936539 17 O 4.875306 3.625610 6.183684 4.986228 2.637322 18 S 5.145698 2.440806 5.909569 4.230534 1.836047 19 O 5.007725 2.964101 5.654550 4.232397 2.659618 11 12 13 14 15 11 C 0.000000 12 H 2.694822 0.000000 13 H 4.655769 2.478865 0.000000 14 H 1.111303 3.155333 5.122157 0.000000 15 H 3.073325 5.016391 5.887042 3.061603 0.000000 16 H 1.110652 2.447109 4.732667 1.812565 4.168992 17 O 1.434455 4.015779 5.819157 2.018418 2.822598 18 S 2.740205 4.936908 6.177197 3.388014 2.425300 19 O 3.405507 4.983116 5.952516 4.326702 3.579015 16 17 18 19 16 H 0.000000 17 O 2.014595 0.000000 18 S 3.434529 1.671971 0.000000 19 O 3.809859 2.612583 1.458722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720902 0.7881615 0.6593768 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03879 0.31539 -0.19849 -0.10293 0.37635 2 1PX -0.02134 -0.09270 0.03951 -0.06188 -0.03182 3 1PY 0.01149 0.08180 -0.03931 -0.08957 0.00573 4 1PZ 0.00213 -0.00059 0.00234 0.05966 0.00923 5 2 C 1S 0.07680 0.32294 -0.16513 0.21084 0.25499 6 1PX -0.03054 0.01048 -0.03570 -0.14388 0.12074 7 1PY 0.03146 0.11503 -0.03527 0.02200 -0.01049 8 1PZ -0.00608 -0.04950 0.02772 0.04291 -0.03877 9 3 C 1S 0.19458 0.34956 -0.04125 0.38891 -0.09619 10 1PX -0.05540 0.10340 -0.08197 -0.09344 0.07889 11 1PY 0.02034 0.04172 0.05775 -0.09864 -0.15024 12 1PZ -0.01210 -0.04633 0.00796 0.07634 0.03022 13 4 C 1S 0.15491 0.37769 0.06916 -0.05804 -0.39549 14 1PX -0.04459 0.07369 -0.13288 -0.09563 0.02478 15 1PY -0.03383 -0.06361 0.07534 -0.15187 -0.09056 16 1PZ 0.01658 0.00541 0.00905 0.10194 0.01421 17 5 C 1S 0.05697 0.34203 -0.09841 -0.30887 -0.19515 18 1PX -0.02531 -0.03237 -0.05441 -0.04056 0.15973 19 1PY -0.01888 -0.10502 0.06086 0.02747 -0.06431 20 1PZ 0.01473 0.05810 -0.00826 0.00287 -0.03394 21 6 C 1S 0.03573 0.31781 -0.18348 -0.29507 0.18297 22 1PX -0.02059 -0.11236 0.03926 0.04788 0.03688 23 1PY -0.00293 -0.02366 0.02873 -0.03853 -0.13772 24 1PZ 0.00814 0.05064 -0.02656 -0.00091 0.04436 25 7 H 1S 0.08334 0.02787 -0.00767 0.19464 -0.01522 26 8 H 1S 0.00834 0.08982 -0.06508 -0.03931 0.15807 27 9 H 1S 0.02611 0.09301 -0.05304 0.10820 0.10442 28 10 C 1S 0.23714 0.08122 0.03029 0.44594 -0.06248 29 1PX -0.02187 0.08526 -0.00479 0.09527 -0.03184 30 1PY 0.04039 0.02001 0.04363 0.00620 -0.02036 31 1PZ -0.08984 -0.00380 0.00682 -0.01736 0.00950 32 11 C 1S 0.13840 0.17023 0.36039 -0.16165 -0.27354 33 1PX -0.03798 0.04334 -0.15346 0.02031 -0.20545 34 1PY -0.07528 -0.04909 -0.07466 -0.01614 0.00835 35 1PZ 0.00181 0.00417 0.00363 0.03122 -0.00253 36 12 H 1S 0.01624 0.10327 -0.01907 -0.13359 -0.10110 37 13 H 1S 0.00741 0.09044 -0.05954 -0.11855 0.07470 38 14 H 1S 0.04504 0.06658 0.13794 -0.06159 -0.12117 39 15 H 1S 0.08259 0.03725 0.02934 0.18717 -0.02675 40 16 H 1S 0.04193 0.06477 0.13037 -0.08934 -0.12504 41 17 O 1S 0.28674 0.04789 0.62553 -0.17032 0.43314 42 1PX 0.06141 0.06139 0.19134 -0.05800 -0.06423 43 1PY -0.13288 0.03519 -0.00429 -0.04146 -0.09514 44 1PZ -0.00465 0.01363 0.02668 0.02856 0.00329 45 18 S 1S 0.57343 -0.16796 -0.05309 0.02659 0.08318 46 1PX 0.17811 -0.00334 0.03737 0.06846 -0.00458 47 1PY -0.04080 0.06077 0.21290 -0.01444 0.14859 48 1PZ -0.17080 0.11507 0.13641 0.17168 0.01651 49 1D 0 0.03148 -0.02015 -0.03384 -0.01362 -0.01808 50 1D+1 -0.00419 0.00894 0.01180 0.02263 0.00029 51 1D-1 0.04285 -0.02347 -0.02895 -0.02432 -0.00708 52 1D+2 -0.02095 0.01054 -0.00468 0.01395 -0.02258 53 1D-2 -0.00379 0.00557 0.01984 -0.00568 0.01003 54 19 O 1S 0.47865 -0.25615 -0.33197 -0.23449 -0.09930 55 1PX -0.02470 0.02605 0.03390 0.03124 0.00104 56 1PY 0.13732 -0.05517 -0.03717 -0.04221 0.01287 57 1PZ 0.23809 -0.09990 -0.10911 -0.03465 -0.01947 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 1 1 C 1S 0.16989 0.27188 0.26244 -0.05532 0.20893 2 1PX -0.10912 0.13979 0.02248 -0.16692 0.06755 3 1PY -0.13582 0.04413 -0.09946 -0.18344 -0.12427 4 1PZ 0.09665 -0.06785 0.03306 0.13557 0.03316 5 2 C 1S 0.34551 -0.12297 -0.03926 0.32048 -0.14930 6 1PX 0.05177 0.12862 0.23011 0.05226 0.21359 7 1PY -0.00648 -0.07606 -0.02737 -0.17840 -0.03571 8 1PZ -0.01320 -0.01400 -0.07499 0.05399 -0.04765 9 3 C 1S 0.07489 -0.19303 -0.16120 -0.25310 -0.12622 10 1PX 0.14836 -0.19330 0.01113 0.06917 -0.10885 11 1PY -0.05414 -0.04812 0.18738 -0.25484 0.13883 12 1PZ -0.02278 0.09189 -0.10118 0.07347 0.02506 13 4 C 1S 0.02668 -0.18255 0.23770 -0.13988 0.16362 14 1PX -0.12729 -0.16254 -0.06085 0.15994 0.15276 15 1PY 0.02525 0.15965 0.07774 0.26312 0.03054 16 1PZ 0.04090 0.00339 -0.00769 -0.17043 -0.06403 17 5 C 1S -0.30932 -0.13755 -0.13249 0.31339 0.11180 18 1PX -0.11701 0.12437 -0.21208 -0.03233 -0.23265 19 1PY 0.03975 0.00845 0.02349 0.17267 0.04695 20 1PZ 0.02534 -0.04559 0.06704 -0.06195 0.06512 21 6 C 1S -0.28324 0.24965 -0.17780 -0.18813 -0.20468 22 1PX 0.03736 0.11634 0.01661 -0.11796 -0.08964 23 1PY -0.14219 -0.12675 -0.19008 0.17601 -0.11968 24 1PZ 0.04678 0.01295 0.07433 -0.03313 0.08381 25 7 H 1S -0.10166 0.17164 -0.11247 0.12374 0.16663 26 8 H 1S 0.08225 0.16479 0.16596 -0.02447 0.17948 27 9 H 1S 0.15214 -0.02694 -0.04105 0.24964 -0.07715 28 10 C 1S -0.26096 0.32738 -0.12668 0.09283 0.24588 29 1PX 0.08791 -0.08184 -0.17444 -0.13348 -0.02717 30 1PY -0.02988 -0.02855 0.09741 -0.11362 -0.04398 31 1PZ 0.00160 0.05136 -0.07452 0.05612 0.21177 32 11 C 1S 0.29790 0.32566 0.02520 0.07284 -0.19853 33 1PX -0.03303 -0.00855 0.23618 0.04045 -0.02115 34 1PY 0.03822 0.09535 -0.08014 0.11654 -0.11079 35 1PZ -0.00155 0.01815 0.01338 -0.05732 -0.02423 36 12 H 1S -0.13454 -0.03366 -0.08266 0.24651 0.03862 37 13 H 1S -0.13803 0.15176 -0.11405 -0.11384 -0.18172 38 14 H 1S 0.13886 0.18010 -0.00249 0.04491 -0.14359 39 15 H 1S -0.13012 0.17204 -0.05209 0.05156 0.21435 40 16 H 1S 0.13760 0.16293 -0.01149 0.10597 -0.12046 41 17 O 1S -0.03996 -0.24067 -0.19236 -0.00988 0.20683 42 1PX 0.16036 0.17612 -0.12311 -0.03771 -0.05442 43 1PY 0.19217 0.15324 -0.28178 -0.01930 0.09797 44 1PZ -0.02546 0.02883 0.01965 -0.00859 -0.00240 45 18 S 1S -0.22251 0.00795 0.35015 0.15177 -0.29712 46 1PX -0.06218 0.06322 0.02734 -0.00555 -0.00024 47 1PY -0.09869 -0.16105 0.11751 -0.01261 -0.02509 48 1PZ -0.16626 0.10983 0.08937 0.06272 0.01735 49 1D 0 0.02256 0.01727 -0.01992 0.00019 0.00751 50 1D+1 -0.02208 0.01702 0.00886 0.00683 0.00717 51 1D-1 0.02554 -0.00729 -0.01549 -0.00968 -0.00134 52 1D+2 0.00961 0.03013 -0.01370 -0.00517 -0.00361 53 1D-2 -0.00219 -0.01244 0.01013 -0.00452 -0.00559 54 19 O 1S 0.29132 -0.02801 -0.32223 -0.11932 0.30769 55 1PX -0.02078 0.01592 -0.00222 -0.01158 0.02596 56 1PY 0.00188 -0.03833 0.06185 0.00846 -0.10211 57 1PZ 0.00094 0.02446 0.07081 0.04527 -0.15466 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 1 1 C 1S 0.01634 0.04394 -0.06564 0.14794 -0.07911 2 1PX 0.21714 0.02438 -0.20412 0.17373 0.23714 3 1PY -0.14960 -0.27221 -0.02032 -0.12702 -0.04753 4 1PZ -0.00913 0.07941 0.12247 0.02132 -0.05594 5 2 C 1S 0.05145 0.00926 0.09743 -0.13779 0.03221 6 1PX -0.08263 0.14526 0.18287 -0.01205 -0.18015 7 1PY -0.21002 -0.17427 -0.04868 0.19350 -0.18135 8 1PZ 0.13203 -0.02876 0.02866 -0.03250 0.14134 9 3 C 1S 0.07894 0.03201 -0.09506 0.20780 -0.04336 10 1PX -0.16517 -0.17450 0.05135 -0.06456 0.13327 11 1PY -0.04991 0.14668 0.18281 -0.01062 0.01026 12 1PZ 0.12001 -0.11036 0.06287 0.10754 -0.05041 13 4 C 1S 0.06494 0.00212 -0.01750 -0.16379 0.19068 14 1PX -0.19420 -0.12405 -0.07674 0.14844 0.15489 15 1PY 0.16765 -0.17220 -0.00203 -0.07854 0.03247 16 1PZ 0.02230 0.00945 0.22811 0.12783 0.03728 17 5 C 1S -0.00091 0.12164 -0.00716 0.13431 -0.03483 18 1PX 0.03181 0.13543 0.21621 0.03807 -0.20461 19 1PY 0.22848 0.10702 -0.06942 0.25057 -0.01404 20 1PZ -0.09976 -0.14278 0.04391 -0.04804 0.13447 21 6 C 1S 0.07062 -0.06366 0.04037 -0.15704 0.04721 22 1PX 0.28460 0.00586 -0.08847 -0.03080 0.26525 23 1PY 0.05025 0.18558 0.18913 -0.02191 -0.03125 24 1PZ -0.11902 -0.10633 -0.00151 0.05847 -0.05523 25 7 H 1S -0.06035 -0.13212 -0.12064 -0.12922 0.15154 26 8 H 1S 0.17747 0.15626 -0.12513 0.22501 0.10404 27 9 H 1S 0.18726 0.08270 0.06589 -0.20305 0.19396 28 10 C 1S -0.02795 -0.04666 -0.00635 -0.02162 -0.05163 29 1PX 0.26138 -0.00893 -0.11761 0.20126 -0.14007 30 1PY 0.06458 0.12842 0.23866 0.13212 -0.24868 31 1PZ 0.01765 -0.25636 0.17818 -0.10027 -0.03641 32 11 C 1S 0.00887 -0.10825 0.03837 -0.00488 -0.06933 33 1PX 0.26119 -0.24172 0.04048 -0.05687 -0.02111 34 1PY -0.11742 -0.25737 -0.01508 0.35227 -0.03230 35 1PZ -0.01000 0.00006 0.43389 0.21738 0.30114 36 12 H 1S 0.16148 0.17346 -0.04335 0.24554 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0.21629 40 16 H 1S -0.31838 0.48504 0.10363 -0.11042 0.08987 41 17 O 1S 0.00430 0.00128 -0.00469 -0.00625 -0.00158 42 1PX -0.00110 0.02003 0.01220 -0.00840 0.06372 43 1PY -0.00294 0.00903 -0.00992 0.03621 0.08514 44 1PZ 0.00407 -0.00535 0.00191 -0.01395 -0.04470 45 18 S 1S -0.00146 -0.00711 0.00574 -0.00842 0.05090 46 1PX -0.01086 0.02760 -0.01459 0.03692 -0.05558 47 1PY -0.01337 0.00972 0.00519 -0.00049 0.01655 48 1PZ 0.00098 0.00534 -0.00315 0.00128 0.02443 49 1D 0 -0.06092 0.01183 0.11647 -0.24013 0.19162 50 1D+1 0.03392 -0.15109 0.14513 -0.27141 0.70519 51 1D-1 0.06873 -0.02880 -0.04585 0.12890 0.24932 52 1D+2 -0.07331 0.21980 -0.03387 -0.03687 -0.40074 53 1D-2 0.04683 -0.01329 -0.01149 0.07519 0.12471 54 19 O 1S -0.00178 0.00141 -0.00013 -0.00338 -0.00927 55 1PX 0.01520 -0.04790 0.03301 -0.05441 0.17305 56 1PY 0.02271 -0.02576 -0.01461 0.03533 0.02602 57 1PZ -0.01486 0.00905 0.01311 -0.04109 -0.03488 51 52 53 54 55 V V V V V Eigenvalues -- 0.22071 0.22261 0.22379 0.22715 0.23756 1 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0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85289 37 13 H 1S 0.00000 0.85009 38 14 H 1S 0.00000 0.00000 0.86076 39 15 H 1S 0.00000 0.00000 0.00000 0.80712 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85355 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.86245 42 1PX 0.00000 1.36491 43 1PY 0.00000 0.00000 1.45077 44 1PZ 0.00000 0.00000 0.00000 1.90773 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.83438 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.07169 47 1PY 0.00000 0.72568 48 1PZ 0.00000 0.00000 0.78287 49 1D 0 0.00000 0.00000 0.00000 0.08597 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.08729 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.08841 52 1D+2 0.00000 0.07285 53 1D-2 0.00000 0.00000 0.02810 54 19 O 1S 0.00000 0.00000 0.00000 1.88394 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77121 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.58530 57 1PZ 0.00000 1.43470 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.01959 3 1PY 1.01175 4 1PZ 0.97453 5 2 C 1S 1.10822 6 1PX 0.98761 7 1PY 1.05919 8 1PZ 1.03923 9 3 C 1S 1.07875 10 1PX 0.92005 11 1PY 0.95022 12 1PZ 0.95049 13 4 C 1S 1.10108 14 1PX 0.98623 15 1PY 0.99312 16 1PZ 1.03090 17 5 C 1S 1.10515 18 1PX 0.97164 19 1PY 1.04994 20 1PZ 0.99846 21 6 C 1S 1.10479 22 1PX 1.04940 23 1PY 0.98685 24 1PZ 1.02341 25 7 H 1S 0.81078 26 8 H 1S 0.85443 27 9 H 1S 0.84620 28 10 C 1S 1.13317 29 1PX 1.11205 30 1PY 1.20082 31 1PZ 1.16303 32 11 C 1S 1.09685 33 1PX 0.79354 34 1PY 0.98820 35 1PZ 1.13238 36 12 H 1S 0.85289 37 13 H 1S 0.85009 38 14 H 1S 0.86076 39 15 H 1S 0.80712 40 16 H 1S 0.85355 41 17 O 1S 1.86245 42 1PX 1.36491 43 1PY 1.45077 44 1PZ 1.90773 45 18 S 1S 1.83438 46 1PX 1.07169 47 1PY 0.72568 48 1PZ 0.78287 49 1D 0 0.08597 50 1D+1 0.08729 51 1D-1 0.08841 52 1D+2 0.07285 53 1D-2 0.02810 54 19 O 1S 1.88394 55 1PX 1.77121 56 1PY 1.58530 57 1PZ 1.43470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111326 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164447 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.810779 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846205 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010966 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.850090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860758 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.807119 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853551 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.585866 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.777252 19 O 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.675153 Mulliken charges: 1 1 C -0.111150 2 C -0.194253 3 C 0.100500 4 C -0.111326 5 C -0.125197 6 C -0.164447 7 H 0.189221 8 H 0.145570 9 H 0.153795 10 C -0.609073 11 C -0.010966 12 H 0.147115 13 H 0.149910 14 H 0.139242 15 H 0.192881 16 H 0.146449 17 O -0.585866 18 S 1.222748 19 O -0.675153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034419 2 C -0.040458 3 C 0.100500 4 C -0.111326 5 C 0.021918 6 C -0.014537 10 C -0.226970 11 C 0.274724 17 O -0.585866 18 S 1.222748 19 O -0.675153 APT charges: 1 1 C -0.111150 2 C -0.194253 3 C 0.100500 4 C -0.111326 5 C -0.125197 6 C -0.164447 7 H 0.189221 8 H 0.145570 9 H 0.153795 10 C -0.609073 11 C -0.010966 12 H 0.147115 13 H 0.149910 14 H 0.139242 15 H 0.192881 16 H 0.146449 17 O -0.585866 18 S 1.222748 19 O -0.675153 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034419 2 C -0.040458 3 C 0.100500 4 C -0.111326 5 C 0.021918 6 C -0.014537 10 C -0.226970 11 C 0.274724 17 O -0.585866 18 S 1.222748 19 O -0.675153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7461 Y= 0.9016 Z= 3.7644 Tot= 3.9421 N-N= 3.445166965068D+02 E-N=-6.173553981513D+02 KE=-3.445379183669D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160610 -0.946822 2 O -1.103384 -1.079033 3 O -1.066610 -0.930374 4 O -0.999372 -0.990453 5 O -0.981918 -0.939559 6 O -0.920227 -0.884581 7 O -0.864863 -0.843798 8 O -0.808202 -0.729557 9 O -0.784475 -0.773745 10 O -0.704609 -0.677336 11 O -0.649154 -0.585668 12 O -0.614000 -0.546834 13 O -0.605531 -0.563889 14 O -0.579895 -0.574313 15 O -0.567248 -0.527876 16 O -0.547351 -0.484169 17 O -0.528226 -0.507404 18 O -0.526361 -0.456189 19 O -0.514897 -0.487300 20 O -0.490340 -0.426837 21 O -0.477016 -0.449573 22 O -0.468104 -0.387542 23 O -0.447663 -0.433641 24 O -0.439972 -0.360068 25 O -0.406693 -0.299235 26 O -0.398219 -0.294310 27 O -0.359301 -0.384733 28 O -0.351571 -0.381441 29 O -0.323497 -0.280617 30 V 0.000631 -0.244961 31 V 0.004607 -0.274506 32 V 0.011890 -0.160592 33 V 0.030057 -0.154391 34 V 0.053171 -0.121435 35 V 0.090118 -0.236923 36 V 0.115163 -0.137757 37 V 0.123885 -0.211235 38 V 0.138620 -0.195342 39 V 0.160813 -0.229685 40 V 0.169831 -0.217472 41 V 0.174435 -0.173056 42 V 0.178791 -0.214515 43 V 0.181034 -0.221548 44 V 0.188141 -0.220745 45 V 0.193079 -0.243352 46 V 0.200373 -0.248419 47 V 0.202286 -0.261650 48 V 0.209570 -0.247694 49 V 0.211051 -0.232294 50 V 0.216525 -0.130286 51 V 0.220709 -0.229564 52 V 0.222612 -0.147366 53 V 0.223793 -0.208089 54 V 0.227153 -0.189567 55 V 0.237557 -0.121035 56 V 0.241777 -0.103812 57 V 0.274403 -0.031708 Total kinetic energy from orbitals=-3.445379183669D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.261 -2.018 97.430 -11.229 -8.923 52.369 This type of calculation cannot be archived. I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 3 minutes 51.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:52:10 2017.