Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7492. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\ Endo\altendo_IRC_PM6.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 -0.57184 -0.37582 1.7297 C -0.20512 0.82183 1.13156 C 1.05181 0.91379 0.35977 C 1.56004 -0.37647 -0.17967 C 0.67976 -1.55407 0.05286 C -0.12149 -1.59874 1.186 H 2.59748 2.19406 -0.37614 H -1.30585 -0.38779 2.53808 H -0.62267 1.76242 1.49594 C 1.67638 2.08661 0.17605 C 2.73088 -0.51398 -0.81643 H 0.88465 -2.45337 -0.53086 H -0.51527 -2.53914 1.55852 H 3.08744 -1.4549 -1.21108 O -0.6525 -0.83854 -1.16831 S -1.39799 0.37207 -0.78892 O -2.75916 0.48625 -0.36681 H 1.31496 3.02148 0.57636 H 3.41775 0.30353 -0.98621 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 -0.571836 -0.375822 1.729700 2 6 0 -0.205119 0.821827 1.131557 3 6 0 1.051814 0.913788 0.359766 4 6 0 1.560041 -0.376468 -0.179669 5 6 0 0.679756 -1.554069 0.052864 6 6 0 -0.121488 -1.598744 1.185999 7 1 0 2.597479 2.194055 -0.376144 8 1 0 -1.305849 -0.387791 2.538075 9 1 0 -0.622674 1.762416 1.495940 10 6 0 1.676380 2.086605 0.176052 11 6 0 2.730883 -0.513981 -0.816433 12 1 0 0.884653 -2.453365 -0.530863 13 1 0 -0.515269 -2.539141 1.558517 14 1 0 3.087437 -1.454895 -1.211083 15 8 0 -0.652495 -0.838538 -1.168307 16 16 0 -1.397990 0.372074 -0.788915 17 8 0 -2.759160 0.486253 -0.366813 18 1 0 1.314962 3.021480 0.576356 19 1 0 3.417752 0.303529 -0.986213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388027 0.000000 3 C 2.485166 1.477836 0.000000 4 C 2.861921 2.504199 1.487967 0.000000 5 C 2.401360 2.755261 2.514545 1.488529 0.000000 6 C 1.412077 2.422627 2.893461 2.487277 1.388518 7 H 4.591667 3.465650 2.137692 2.778933 4.232038 8 H 1.091965 2.157099 3.463771 3.949631 3.388083 9 H 2.151578 1.091712 2.194304 3.485217 3.844199 10 C 3.678565 2.460222 1.341392 2.491345 3.776631 11 C 4.172509 3.768177 2.498248 1.339869 2.458573 12 H 3.398189 3.831204 3.486959 2.212010 1.091537 13 H 2.170818 3.402145 3.976867 3.464875 2.159964 14 H 4.816937 4.638141 3.495996 2.135359 2.721089 15 O 2.935823 2.871643 2.882763 2.467028 1.943743 16 S 2.754142 2.305088 2.759431 3.111502 2.955613 17 O 3.150068 2.980075 3.903105 4.408493 4.020595 18 H 4.053624 2.730818 2.135070 3.489654 4.648998 19 H 4.873860 4.228330 2.789577 2.136352 3.467993 6 7 8 9 10 6 C 0.000000 7 H 4.921219 0.000000 8 H 2.167309 5.513127 0.000000 9 H 3.412425 3.749719 2.485189 0.000000 10 C 4.223046 1.079300 4.538224 2.670740 0.000000 11 C 3.649995 2.746836 5.250129 4.666412 2.976584 12 H 2.165713 4.955424 4.299218 4.914547 4.662391 13 H 1.085440 5.986256 2.492560 4.303353 5.302081 14 H 4.007979 3.775185 5.873318 5.607494 4.056778 15 O 2.530344 4.515138 3.790424 3.723448 3.973339 16 S 3.068202 4.410642 3.413905 2.784731 3.650004 17 O 3.703478 5.622300 3.363694 3.108539 4.746561 18 H 4.876630 1.799094 4.726534 2.487028 1.079286 19 H 4.567644 2.149214 5.933880 4.961298 2.750018 11 12 13 14 15 11 C 0.000000 12 H 2.692829 0.000000 13 H 4.503239 2.516475 0.000000 14 H 1.080832 2.512349 4.671805 0.000000 15 O 3.417075 2.318798 3.216590 3.790622 0.000000 16 S 4.222966 3.641450 3.842500 4.861594 1.471490 17 O 5.598500 4.684617 4.230242 6.218002 2.614479 18 H 4.055142 5.602234 5.935899 5.135615 4.670597 19 H 1.081174 3.771525 5.479514 1.803255 4.231357 16 17 18 19 16 S 0.000000 17 O 1.429682 0.000000 18 H 4.030313 4.890339 0.000000 19 H 4.820269 6.210579 3.774997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588563 0.9422323 0.8589968 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.080613432925 -0.710200654713 3.268659292052 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 -0.387618734651 1.553027958611 2.138332833750 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 1.987640402735 1.726809063517 0.679859211924 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 2.948050246073 -0.711421417795 -0.339525204569 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 1.284552677186 -2.936764801607 0.099898482289 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 -0.229579048432 -3.021188316594 2.241213303876 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.908523945922 4.146163070488 -0.710809146528 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 -2.467696980903 -0.732818786798 4.796266654724 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 -1.176683330068 3.330483572216 2.826916911229 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 3.167899094647 3.943111997510 0.332690065147 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 5.160620970953 -0.971283327507 -1.542834775850 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 1.671751892636 -4.636187954007 -1.003185684082 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 -0.973717294766 -4.798281102781 2.945170303447 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 5.834410382538 -2.749353102105 -2.288615194194 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 O15 Shell 15 SP 6 bf 39 - 42 -1.233036853077 -1.584607172018 -2.207780269133 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 S16 Shell 16 SPD 6 bf 43 - 51 -2.641818236513 0.703117961167 -1.490833292125 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 O17 Shell 17 SP 6 bf 52 - 55 -5.214056756813 0.918885001294 -0.693176111982 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.484918055152 5.709769715991 1.089154995045 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 6.458615270122 0.573586683389 -1.863672478692 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7630776791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644061584802E-02 A.U. after 20 cycles NFock= 19 Conv=0.95D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.13046 -0.26548 -0.16746 0.38709 -0.13408 2 1PX 0.01133 -0.06620 -0.03451 0.02425 -0.00241 3 1PY 0.01379 0.00094 -0.01110 -0.04453 -0.13034 4 1PZ -0.05633 0.08340 0.03586 -0.05445 0.00742 5 2 C 1S 0.14400 -0.26342 -0.17424 0.14106 -0.34808 6 1PX -0.01457 -0.06248 -0.03113 -0.09306 -0.05650 7 1PY -0.04761 0.08562 0.03549 -0.13503 -0.03348 8 1PZ -0.03496 0.02214 -0.00339 0.08529 0.01380 9 3 C 1S 0.09589 -0.31218 -0.20570 -0.29256 -0.33515 10 1PX -0.03571 0.02282 -0.00694 -0.14013 0.05902 11 1PY -0.02632 0.06633 0.01798 -0.06308 -0.17929 12 1PZ 0.00354 -0.00079 -0.00964 0.08624 -0.06567 13 4 C 1S 0.07716 -0.33123 -0.20276 -0.31856 0.28880 14 1PX -0.03658 0.05967 -0.00520 -0.13757 0.07032 15 1PY 0.00483 -0.00399 -0.01203 -0.09000 -0.19271 16 1PZ 0.01453 -0.03318 -0.02213 0.06772 -0.07198 17 5 C 1S 0.08924 -0.31021 -0.14156 0.10936 0.37108 18 1PX -0.02673 0.01369 -0.03191 -0.12448 0.05112 19 1PY 0.03927 -0.09045 -0.02804 -0.04170 0.01022 20 1PZ 0.01722 -0.04570 -0.04841 0.11697 -0.00384 21 6 C 1S 0.10121 -0.27314 -0.14400 0.35314 0.16289 22 1PX -0.00171 -0.03622 -0.02181 -0.02674 0.07560 23 1PY 0.04798 -0.09256 -0.04754 0.08848 -0.04915 24 1PZ -0.02355 0.05759 0.00837 0.00738 -0.09755 25 7 H 1S 0.00721 -0.04805 -0.04422 -0.14005 -0.10424 26 8 H 1S 0.03843 -0.07348 -0.05425 0.14773 -0.05683 27 9 H 1S 0.04677 -0.07390 -0.06399 0.03668 -0.16197 28 10 C 1S 0.02724 -0.13590 -0.11834 -0.31358 -0.33670 29 1PX -0.01405 0.03615 0.02339 0.02108 0.08534 30 1PY -0.01845 0.07561 0.05403 0.10386 0.07289 31 1PZ 0.00298 -0.00849 -0.00912 0.00720 -0.03918 32 11 C 1S 0.01832 -0.14986 -0.12292 -0.34719 0.30611 33 1PX -0.01550 0.07823 0.04869 0.08864 -0.09072 34 1PY 0.00215 -0.00971 -0.00984 -0.04355 -0.04505 35 1PZ 0.00751 -0.04283 -0.03231 -0.05185 0.03913 36 12 H 1S 0.02157 -0.09746 -0.04473 0.02227 0.17205 37 13 H 1S 0.02615 -0.07595 -0.04269 0.13015 0.06585 38 14 H 1S 0.00530 -0.04993 -0.04146 -0.11961 0.14042 39 15 O 1S 0.38058 -0.21636 0.61728 -0.07583 0.03553 40 1PX -0.12130 -0.03938 -0.10595 0.01916 0.03749 41 1PY 0.16580 -0.03561 0.17023 -0.03688 -0.03339 42 1PZ 0.08654 -0.05816 0.03300 0.02403 0.02381 43 16 S 1S 0.60943 0.10617 0.10003 -0.04458 -0.02019 44 1PX -0.12717 -0.26906 0.26940 0.00179 -0.05262 45 1PY -0.16398 0.07768 -0.24162 0.01686 -0.02017 46 1PZ 0.06215 0.02621 -0.14684 0.04499 -0.02512 47 1D 0 -0.04558 -0.01299 -0.01206 0.00824 -0.00665 48 1D+1 -0.04296 -0.02580 0.00205 0.00744 -0.00662 49 1D-1 0.02214 -0.00053 0.02333 -0.00652 -0.00421 50 1D+2 0.03779 0.04198 -0.05626 -0.00151 0.00712 51 1D-2 -0.05141 0.00478 -0.04213 0.00734 -0.00320 52 17 O 1S 0.46272 0.40686 -0.38588 -0.02774 0.07630 53 1PX 0.25082 0.14054 -0.09903 -0.01002 0.00909 54 1PY -0.04849 -0.00708 -0.02095 0.00249 -0.00684 55 1PZ -0.07110 -0.05441 0.01866 0.01521 -0.01369 56 18 H 1S 0.00968 -0.04319 -0.04042 -0.10477 -0.14793 57 19 H 1S 0.00557 -0.05135 -0.04643 -0.15121 0.08968 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 1 1 C 1S 0.29101 0.27481 -0.05394 -0.15729 0.20193 2 1PX -0.03888 -0.05562 -0.02951 0.02267 -0.10864 3 1PY 0.18127 -0.22788 0.22440 -0.04583 0.08965 4 1PZ 0.02155 0.06787 -0.00052 -0.07958 0.08440 5 2 C 1S 0.27440 -0.24972 0.27639 0.03123 -0.13712 6 1PX -0.11085 -0.08294 -0.11751 -0.00702 -0.19287 7 1PY -0.09737 -0.06290 0.14264 0.07562 -0.14521 8 1PZ 0.10494 0.08881 0.10143 -0.12674 0.12192 9 3 C 1S -0.13669 -0.13258 -0.22260 -0.01156 -0.20530 10 1PX -0.08547 0.19023 -0.12506 -0.08292 0.15203 11 1PY -0.14358 0.18824 0.25552 0.04217 -0.01516 12 1PZ 0.03766 -0.06499 0.12046 0.01197 -0.10744 13 4 C 1S 0.11433 -0.15252 -0.23521 -0.09447 0.19070 14 1PX 0.19108 0.21737 0.07345 0.05182 -0.08652 15 1PY 0.01450 0.05182 -0.27497 -0.00481 -0.16361 16 1PZ -0.09950 -0.09086 -0.11062 -0.01139 -0.00706 17 5 C 1S -0.33718 -0.19082 0.25700 0.01059 0.12450 18 1PX 0.09980 -0.10036 0.00880 -0.02736 0.19030 19 1PY 0.07612 -0.08589 -0.18248 -0.07813 0.11421 20 1PZ -0.08853 0.09585 -0.09867 0.12711 -0.14077 21 6 C 1S -0.25402 0.31614 -0.10318 0.12718 -0.23287 22 1PX -0.10199 -0.13683 0.08781 0.03481 0.00723 23 1PY 0.12111 0.02039 -0.09787 -0.09382 0.15079 24 1PZ 0.15136 0.15803 -0.14988 -0.04463 0.01539 25 7 H 1S -0.12579 0.20263 0.08857 -0.02815 0.20767 26 8 H 1S 0.15103 0.17472 -0.01381 -0.11609 0.17400 27 9 H 1S 0.11843 -0.10621 0.24489 0.03026 -0.06849 28 10 C 1S -0.31827 0.32232 0.18887 -0.03282 0.23913 29 1PX 0.02456 0.07423 -0.01267 -0.03136 0.14366 30 1PY 0.02426 0.04530 0.17896 0.01053 0.16595 31 1PZ -0.00798 -0.03196 0.03871 0.00528 -0.06510 32 11 C 1S 0.36803 0.26026 0.17630 0.10776 -0.22133 33 1PX -0.01916 0.08249 0.11022 0.07724 -0.20030 34 1PY 0.00186 0.03998 -0.12431 -0.01261 -0.03575 35 1PZ 0.01034 -0.03102 -0.08885 -0.03644 0.08847 36 12 H 1S -0.14887 -0.08233 0.24117 -0.00360 0.06487 37 13 H 1S -0.12287 0.19089 -0.04570 0.08856 -0.18386 38 14 H 1S 0.16220 0.12232 0.18649 0.08053 -0.14873 39 15 O 1S -0.03824 0.04949 0.10107 -0.46683 -0.17059 40 1PX -0.03850 -0.07466 0.06047 -0.15651 -0.00897 41 1PY 0.04799 0.00619 -0.09043 0.24144 0.09267 42 1PZ -0.03251 -0.03575 0.01851 0.06528 0.03340 43 16 S 1S 0.03619 -0.02964 -0.05048 0.48305 0.18341 44 1PX 0.03571 -0.03717 -0.00154 0.07596 0.00604 45 1PY 0.00525 -0.05083 0.02051 0.04412 0.00632 46 1PZ 0.02392 -0.05017 0.04849 0.00854 -0.00186 47 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00293 48 1D+1 0.00346 -0.00692 0.00344 0.00859 -0.00190 49 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 50 1D+2 -0.00693 -0.00902 -0.00030 -0.01230 0.00127 51 1D-2 0.00057 -0.00460 0.00454 0.00297 -0.00176 52 17 O 1S -0.07645 0.00482 0.03295 -0.46373 -0.18796 53 1PX 0.00414 -0.01110 -0.01150 0.22392 0.10925 54 1PY 0.00240 -0.01337 0.00990 -0.00804 -0.01131 55 1PZ 0.01257 -0.01124 0.02395 -0.05706 -0.02904 56 18 H 1S -0.14102 0.15068 0.19036 -0.00355 0.15956 57 19 H 1S 0.15699 0.17644 0.08391 0.07623 -0.19597 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.03603 0.01090 -0.17095 -0.06871 0.00835 2 1PX 0.21680 -0.13293 0.10669 -0.15191 0.15641 3 1PY 0.05263 0.25669 0.10039 -0.18454 -0.02354 4 1PZ -0.29297 0.01512 -0.11506 -0.09952 -0.09057 5 2 C 1S -0.02102 0.01762 0.19871 -0.00592 0.02198 6 1PX 0.04025 -0.23080 -0.13735 -0.13697 0.08570 7 1PY -0.28380 -0.08690 0.15127 0.12918 -0.05504 8 1PZ -0.06888 0.11492 0.11217 -0.24813 0.05032 9 3 C 1S -0.09974 0.02630 -0.20384 -0.05282 -0.00963 10 1PX -0.05170 0.22608 -0.00366 -0.13467 0.01238 11 1PY -0.13610 -0.09886 -0.15463 -0.00288 -0.00254 12 1PZ 0.01239 -0.17701 0.01708 -0.14162 0.10041 13 4 C 1S -0.10336 -0.06989 0.18693 0.05000 0.00995 14 1PX -0.12876 0.01815 0.19212 -0.06228 0.10225 15 1PY 0.02651 0.31614 0.04837 0.01713 0.00394 16 1PZ 0.08540 0.01137 -0.01154 -0.18027 -0.00388 17 5 C 1S -0.01957 0.09425 -0.12937 -0.10208 -0.04281 18 1PX -0.13306 -0.20465 -0.04226 -0.13316 -0.05149 19 1PY 0.20434 -0.23606 0.06839 0.13848 -0.00176 20 1PZ 0.13774 -0.01717 0.23059 -0.21467 -0.02402 21 6 C 1S -0.05228 -0.06458 0.17648 0.04286 0.02841 22 1PX 0.12414 0.04548 0.05916 -0.27181 0.00265 23 1PY 0.30013 -0.15691 -0.19116 -0.01471 0.09603 24 1PZ -0.18092 -0.22290 -0.01410 0.05137 0.02317 25 7 H 1S 0.18205 0.12993 0.15269 0.01088 -0.02445 26 8 H 1S -0.25732 0.07061 -0.19348 -0.01355 -0.12127 27 9 H 1S -0.18851 0.03497 0.24721 0.05808 -0.03003 28 10 C 1S 0.09136 -0.04693 0.03384 0.00579 -0.00102 29 1PX 0.17094 0.19048 0.18133 -0.03864 -0.00438 30 1PY 0.19107 -0.22790 0.26190 0.11641 0.03612 31 1PZ -0.06954 -0.16656 -0.04591 -0.06553 0.06934 32 11 C 1S 0.08661 -0.01816 -0.04832 0.00247 0.00424 33 1PX 0.24746 0.10951 -0.25777 -0.10776 -0.06994 34 1PY 0.03876 0.31739 0.16771 0.01317 0.04038 35 1PZ -0.11404 -0.00908 0.20691 -0.04928 0.07083 36 12 H 1S -0.18363 0.15490 -0.20179 -0.06600 -0.01287 37 13 H 1S -0.25814 -0.00500 0.17975 0.10783 -0.03730 38 14 H 1S 0.09852 -0.15639 -0.23349 -0.02046 -0.05791 39 15 O 1S -0.02230 0.02096 0.01655 0.08213 0.25923 40 1PX 0.04842 0.04887 -0.10782 0.35963 0.10649 41 1PY 0.00070 -0.11719 0.04661 -0.12874 -0.44952 42 1PZ 0.12384 0.10715 -0.06732 0.28537 -0.21365 43 16 S 1S -0.04480 0.02690 -0.06439 0.04707 0.02765 44 1PX 0.04501 -0.01622 0.01312 0.13920 -0.32969 45 1PY -0.02535 0.01393 -0.03442 0.16463 0.18633 46 1PZ 0.08929 0.11882 -0.03182 0.37493 -0.03904 47 1D 0 -0.00048 0.00585 0.00422 0.01049 -0.00125 48 1D+1 0.00697 0.00233 -0.00041 -0.00455 -0.00196 49 1D-1 -0.01288 -0.01430 0.01518 -0.03003 -0.01069 50 1D+2 0.00107 0.00136 -0.01899 0.02438 0.05892 51 1D-2 -0.00368 0.00881 -0.00337 -0.00579 0.03260 52 17 O 1S 0.05703 -0.07681 0.07426 -0.02910 -0.33212 53 1PX -0.03922 0.09272 -0.09427 0.14360 0.45359 54 1PY -0.01047 -0.00732 -0.00012 0.10515 0.06837 55 1PZ 0.05969 0.04835 0.02195 0.25005 -0.28067 56 18 H 1S 0.09571 -0.22942 0.12368 0.06460 0.03881 57 19 H 1S 0.18337 0.20043 -0.06812 -0.03357 -0.01864 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S 0.01961 -0.02959 0.03579 0.06212 0.00076 2 1PX 0.05705 -0.10387 0.16383 -0.04346 -0.13686 3 1PY 0.02886 -0.10250 0.04094 -0.09809 0.33607 4 1PZ -0.18675 0.13972 -0.23070 0.07255 0.11173 5 2 C 1S -0.03439 -0.06152 0.02827 -0.07225 -0.08707 6 1PX -0.07738 -0.21600 -0.10961 0.07343 -0.03748 7 1PY -0.09731 0.37085 -0.15704 0.03656 -0.28051 8 1PZ 0.03845 0.14283 0.00399 -0.05823 0.05387 9 3 C 1S -0.01059 -0.04800 -0.03313 -0.04107 0.04611 10 1PX 0.12801 0.17908 0.06583 -0.10303 0.08191 11 1PY 0.27215 0.16227 0.21252 0.05917 -0.08448 12 1PZ 0.01758 -0.09129 -0.10242 0.04512 -0.01965 13 4 C 1S -0.02460 0.02876 -0.07791 -0.00652 0.04392 14 1PX 0.28656 -0.10855 0.15775 0.12181 0.02605 15 1PY -0.06487 -0.10043 -0.03854 0.05880 0.11787 16 1PZ -0.11769 0.08706 -0.18285 -0.08079 0.07488 17 5 C 1S -0.02771 0.05373 -0.02172 0.08925 -0.05842 18 1PX -0.11915 -0.07945 -0.02066 -0.07230 -0.14877 19 1PY -0.04981 0.35217 -0.11322 -0.08447 0.02899 20 1PZ 0.06487 0.27604 -0.00853 -0.00068 0.21464 21 6 C 1S 0.00162 0.04563 0.04402 -0.04626 -0.00805 22 1PX 0.01802 0.18592 0.02101 0.06423 0.13069 23 1PY 0.16150 0.18996 0.10874 0.18227 -0.31297 24 1PZ -0.15013 -0.16338 -0.00470 -0.10072 -0.19565 25 7 H 1S -0.18195 -0.07461 0.01970 -0.23977 -0.20809 26 8 H 1S -0.11861 0.11306 -0.19426 0.09815 0.13397 27 9 H 1S -0.05108 0.28635 -0.05473 -0.04177 -0.19689 28 10 C 1S 0.00806 -0.01150 0.02047 -0.03596 0.02598 29 1PX -0.20067 -0.08107 -0.00469 -0.29585 -0.23048 30 1PY -0.20170 -0.20161 -0.24701 0.21330 0.16062 31 1PZ 0.11681 0.00766 -0.10491 0.20596 0.20223 32 11 C 1S 0.00956 0.01146 -0.00634 0.03471 0.03104 33 1PX -0.26269 0.11228 -0.19402 -0.02283 -0.02242 34 1PY -0.07604 -0.02646 -0.07408 0.50513 -0.22504 35 1PZ 0.14351 -0.03229 0.02706 0.10730 0.00592 36 12 H 1S -0.02999 -0.30707 0.05815 0.08033 -0.16102 37 13 H 1S -0.13707 -0.17905 -0.05160 -0.18173 0.11094 38 14 H 1S -0.05180 0.04936 -0.01138 -0.33563 0.15500 39 15 O 1S -0.06356 0.05261 0.02827 -0.03302 0.05502 40 1PX -0.22421 0.07824 0.23841 0.07237 0.09802 41 1PY -0.13559 0.00695 0.23940 0.11092 0.02664 42 1PZ 0.27244 -0.00752 -0.20855 0.00310 -0.00486 43 16 S 1S -0.08383 0.00285 0.10271 0.04549 0.01760 44 1PX -0.05176 -0.02269 0.18422 0.07603 0.04469 45 1PY -0.26131 0.09153 0.29528 0.06937 0.12614 46 1PZ 0.22072 -0.02564 -0.15111 -0.07977 0.05251 47 1D 0 0.00457 -0.00826 0.00582 -0.00754 0.00091 48 1D+1 0.00502 -0.01032 -0.00525 0.00599 -0.02156 49 1D-1 -0.02487 0.00604 0.03027 0.00415 0.00906 50 1D+2 -0.04146 0.01006 0.01764 0.00296 0.00732 51 1D-2 0.03846 -0.02298 -0.06942 -0.02535 -0.04157 52 17 O 1S -0.02676 -0.03045 0.11474 0.05546 -0.00251 53 1PX 0.02017 0.06211 -0.13241 -0.08932 0.07643 54 1PY -0.26610 0.11164 0.40080 0.11168 0.21147 55 1PZ 0.18379 -0.03844 -0.05285 -0.04783 0.08933 56 18 H 1S -0.04631 -0.10205 -0.17287 0.23812 0.22669 57 19 H 1S -0.18068 0.04715 -0.13333 0.25358 -0.13950 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 1 1 C 1S 0.00335 -0.02447 -0.01579 -0.00670 0.00552 2 1PX 0.09080 0.17832 0.05481 0.09655 0.15384 3 1PY -0.05902 0.15369 0.09923 -0.12721 -0.08292 4 1PZ 0.11430 -0.17852 0.17019 -0.11667 0.10192 5 2 C 1S -0.02550 -0.01041 0.01146 -0.02922 -0.02885 6 1PX 0.11625 -0.19270 0.28635 -0.12627 0.08766 7 1PY 0.00860 -0.15042 -0.05499 0.13178 0.13102 8 1PZ -0.01422 0.23231 0.11805 0.18636 0.19444 9 3 C 1S -0.00347 -0.06102 -0.02316 0.01052 0.01264 10 1PX 0.05324 0.22185 0.00749 0.30724 0.14565 11 1PY 0.01717 0.13857 0.11374 -0.20501 -0.14890 12 1PZ 0.22576 -0.05533 0.34613 0.08140 0.10379 13 4 C 1S -0.03136 0.05276 -0.03859 0.04116 -0.02719 14 1PX 0.14691 -0.22133 0.10169 0.01006 0.06742 15 1PY -0.13919 -0.14694 -0.21142 0.20098 0.22947 16 1PZ 0.24745 0.04127 -0.00747 0.22762 -0.02717 17 5 C 1S 0.01861 0.00832 -0.01039 -0.01934 -0.02810 18 1PX 0.22924 0.22338 -0.09529 -0.02500 -0.14668 19 1PY -0.07386 0.19450 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1PX 1.06007 7 1PY 1.07335 8 1PZ 1.09466 9 3 C 1S 1.08530 10 1PX 0.93229 11 1PY 0.94338 12 1PZ 0.93959 13 4 C 1S 1.10002 14 1PX 0.96570 15 1PY 0.96930 16 1PZ 0.97306 17 5 C 1S 1.12800 18 1PX 0.85590 19 1PY 0.99624 20 1PZ 0.89701 21 6 C 1S 1.10465 22 1PX 1.12406 23 1PY 1.06632 24 1PZ 1.05873 25 7 H 1S 0.83810 26 8 H 1S 0.85344 27 9 H 1S 0.82859 28 10 C 1S 1.12079 29 1PX 1.11312 30 1PY 1.06566 31 1PZ 1.10121 32 11 C 1S 1.12360 33 1PX 1.03872 34 1PY 1.14752 35 1PZ 1.01775 36 12 H 1S 0.85486 37 13 H 1S 0.82742 38 14 H 1S 0.84181 39 15 O 1S 1.88900 40 1PX 1.56521 41 1PY 1.57740 42 1PZ 1.59255 43 16 S 1S 1.87621 44 1PX 0.78379 45 1PY 0.86206 46 1PZ 0.82470 47 1D 0 0.05996 48 1D+1 0.09234 49 1D-1 0.03759 50 1D+2 0.10779 51 1D-2 0.16572 52 17 O 1S 1.87575 53 1PX 1.44270 54 1PY 1.66679 55 1PZ 1.64345 56 18 H 1S 0.83867 57 19 H 1S 0.83967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996875 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349653 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900568 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008092 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877150 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353752 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838103 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853437 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828592 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400776 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327581 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854865 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827419 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841808 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.624158 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.810149 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628683 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838673 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839669 Mulliken charges: 1 1 C 0.003125 2 C -0.349653 3 C 0.099432 4 C -0.008092 5 C 0.122850 6 C -0.353752 7 H 0.161897 8 H 0.146563 9 H 0.171408 10 C -0.400776 11 C -0.327581 12 H 0.145135 13 H 0.172581 14 H 0.158192 15 O -0.624158 16 S 1.189851 17 O -0.628683 18 H 0.161327 19 H 0.160331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149688 2 C -0.178245 3 C 0.099432 4 C -0.008092 5 C 0.267986 6 C -0.181170 10 C -0.077552 11 C -0.009059 15 O -0.624158 16 S 1.189851 17 O -0.628683 APT charges: 1 1 C 0.003125 2 C -0.349653 3 C 0.099432 4 C -0.008092 5 C 0.122850 6 C -0.353752 7 H 0.161897 8 H 0.146563 9 H 0.171408 10 C -0.400776 11 C -0.327581 12 H 0.145135 13 H 0.172581 14 H 0.158192 15 O -0.624158 16 S 1.189851 17 O -0.628683 18 H 0.161327 19 H 0.160331 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149688 2 C -0.178245 3 C 0.099432 4 C -0.008092 5 C 0.267986 6 C -0.181170 10 C -0.077552 11 C -0.009059 15 O -0.624158 16 S 1.189851 17 O -0.628683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4729 Y= 0.3392 Z= 0.0816 Tot= 2.4974 N-N= 3.477630776791D+02 E-N=-6.237538343692D+02 KE=-3.449010734773D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170731 -0.928016 2 O -1.109361 -1.039653 3 O -1.070087 -0.910566 4 O -1.018434 -1.022805 5 O -0.994987 -1.003379 6 O -0.902398 -0.909155 7 O -0.850855 -0.862412 8 O -0.774920 -0.775786 9 O -0.749830 -0.639437 10 O -0.719565 -0.713609 11 O -0.636352 -0.628316 12 O -0.612126 -0.580063 13 O -0.603503 -0.608309 14 O -0.586157 -0.493940 15 O -0.547638 -0.401861 16 O -0.543860 -0.468384 17 O -0.528225 -0.520671 18 O -0.521176 -0.435076 19 O -0.514936 -0.520560 20 O -0.494120 -0.478177 21 O -0.473590 -0.384964 22 O -0.457187 -0.441302 23 O -0.444285 -0.383647 24 O -0.437596 -0.394378 25 O -0.426630 -0.333338 26 O -0.405889 -0.387264 27 O -0.375553 -0.363658 28 O -0.350532 -0.278891 29 O -0.314146 -0.337438 30 V -0.032864 -0.297192 31 V -0.015021 -0.161488 32 V 0.014974 -0.156402 33 V 0.024361 -0.268645 34 V 0.047545 -0.207672 35 V 0.079102 -0.202461 36 V 0.097066 -0.080000 37 V 0.130781 -0.220405 38 V 0.134649 -0.223532 39 V 0.148244 -0.239206 40 V 0.163241 -0.183417 41 V 0.169334 -0.213331 42 V 0.184620 -0.243095 43 V 0.193208 -0.210247 44 V 0.202724 -0.185520 45 V 0.207499 -0.241319 46 V 0.209042 -0.240925 47 V 0.211131 -0.227797 48 V 0.215970 -0.239458 49 V 0.219399 -0.240655 50 V 0.221914 -0.234872 51 V 0.226230 -0.247096 52 V 0.233679 -0.249049 53 V 0.269965 -0.070478 54 V 0.280097 -0.125986 55 V 0.285783 -0.105896 56 V 0.291391 -0.109248 57 V 0.322457 -0.042690 Total kinetic energy from orbitals=-3.449010734773D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.246 -15.571 98.094 -20.924 3.372 65.969 Calling FoFJK, ICntrl= 100127 FMM=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 0.000000708 0.000004034 0.000002083 2 6 0.000004647 -0.000004782 0.000004884 3 6 -0.000005809 -0.000005281 -0.000001912 4 6 -0.000006311 0.000000999 -0.000000627 5 6 0.000005180 -0.000000597 0.000004267 6 6 0.000004999 -0.000001922 0.000000449 7 1 0.000000362 0.000000425 0.000000168 8 1 -0.000001045 -0.000000109 -0.000000366 9 1 -0.000001322 0.000000167 -0.000002108 10 6 -0.000000241 0.000003497 0.000001788 11 6 0.000001474 -0.000002887 -0.000001180 12 1 -0.000001062 -0.000000338 -0.000000840 13 1 -0.000001374 0.000000089 0.000000345 14 1 0.000000036 0.000000189 -0.000000235 15 8 -0.000000766 0.000004091 0.000000519 16 16 -0.000001442 0.000001930 -0.000008737 17 8 0.000001031 0.000000130 0.000001723 18 1 -0.000000039 0.000000176 -0.000000184 19 1 0.000000974 0.000000189 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008737 RMS 0.000002696 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 0.3033 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 -0.519755 -0.377627 1.746938 2 6 0 -0.163486 0.823871 1.132600 3 6 0 1.103206 0.917468 0.376808 4 6 0 1.611296 -0.372278 -0.163787 5 6 0 0.713161 -1.542261 0.051182 6 6 0 -0.073022 -1.593201 1.205797 7 1 0 2.652020 2.196832 -0.353773 8 1 0 -1.244014 -0.382299 2.564218 9 1 0 -0.576552 1.762748 1.506489 10 6 0 1.728959 2.089730 0.194956 11 6 0 2.783079 -0.512475 -0.797320 12 1 0 0.921767 -2.445637 -0.525807 13 1 0 -0.450409 -2.538285 1.582606 14 1 0 3.137524 -1.453025 -1.194770 15 8 0 -0.586481 -0.844508 -1.136102 16 16 0 -1.341451 0.376897 -0.765193 17 8 0 -2.706156 0.486830 -0.348012 18 1 0 1.366454 3.024699 0.593931 19 1 0 3.473741 0.303446 -0.961028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395685 0.000000 3 C 2.487676 1.478002 0.000000 4 C 2.862215 2.502247 1.487898 0.000000 5 C 2.398341 2.745278 2.511659 1.490543 0.000000 6 C 1.403576 2.419872 2.893820 2.490650 1.397789 7 H 4.593580 3.467189 2.137603 2.778403 4.231309 8 H 1.092025 2.161461 3.461733 3.949038 3.389896 9 H 2.154588 1.091745 2.193688 3.483509 3.834627 10 C 3.681469 2.462300 1.341207 2.490787 3.774105 11 C 4.171348 3.767314 2.499057 1.339438 2.462717 12 H 3.394116 3.823320 3.486848 2.214798 1.092027 13 H 2.168007 3.404250 3.976166 3.462961 2.165922 14 H 4.815165 4.636547 3.496790 2.135489 2.727250 15 O 2.921360 2.847705 2.872020 2.449209 1.893561 16 S 2.748689 2.277940 2.751860 3.105103 2.927638 17 O 3.149040 2.961584 3.901545 4.405950 3.996035 18 H 4.057466 2.733957 2.134682 3.489059 4.645265 19 H 4.872879 4.228893 2.790388 2.135626 3.471600 6 7 8 9 10 6 C 0.000000 7 H 4.921632 0.000000 8 H 2.163981 5.508690 0.000000 9 H 3.406810 3.751357 2.483047 0.000000 10 C 4.222903 1.079173 4.534633 2.672530 0.000000 11 C 3.652089 2.748500 5.247319 4.665972 2.977793 12 H 2.171337 4.957407 4.300724 4.907718 4.662683 13 H 1.085168 5.982972 2.498328 4.303556 5.300352 14 H 4.011231 3.776830 5.871483 5.606457 4.057894 15 O 2.511706 4.511062 3.786601 3.712300 3.967711 16 S 3.061862 4.407861 3.416263 2.768790 3.644599 17 O 3.697871 5.624427 3.372585 3.098767 4.747036 18 H 4.875600 1.798941 4.722733 2.490091 1.079240 19 H 4.568581 2.151487 5.929150 4.962165 2.751613 11 12 13 14 15 11 C 0.000000 12 H 2.697280 0.000000 13 H 4.497043 2.517311 0.000000 14 H 1.080848 2.518406 4.665283 0.000000 15 O 3.402787 2.282737 3.206051 3.773850 0.000000 16 S 4.219450 3.625763 3.847648 4.857403 1.483032 17 O 5.597516 4.668277 4.238750 6.215194 2.624227 18 H 4.056354 5.601441 5.935087 5.136746 4.666662 19 H 1.081453 3.776168 5.472153 1.803571 4.223015 16 17 18 19 16 S 0.000000 17 O 1.431274 0.000000 18 H 4.023783 4.890213 0.000000 19 H 4.819732 6.212934 3.776742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650951 0.9463453 0.8609111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1002867558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.098284 0.005084 0.033906 Rot= 1.000000 -0.000015 -0.000027 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) = 0.604182033385E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074176 -0.001356143 0.000058990 2 6 -0.001955006 0.000161628 -0.003528651 3 6 -0.000051812 0.000183694 -0.000077033 4 6 0.000038795 0.000198276 -0.000287649 5 6 -0.003622772 0.002008379 -0.004335438 6 6 -0.000989335 0.000631250 0.000831806 7 1 0.000034348 0.000001924 0.000059198 8 1 0.000228323 0.000058883 0.000106429 9 1 -0.000058891 -0.000043707 -0.000076592 10 6 0.000090067 0.000058621 0.000179678 11 6 0.000005776 -0.000193174 0.000229093 12 1 -0.000140066 0.000022953 -0.000135442 13 1 0.000271008 0.000022382 0.000087793 14 1 -0.000027377 -0.000006420 -0.000016087 15 8 0.004088774 -0.002968031 0.003419403 16 16 0.001914860 0.001753344 0.003114312 17 8 0.000209116 -0.000490908 0.000275514 18 1 -0.000006758 0.000009401 -0.000003147 19 1 0.000045127 -0.000052350 0.000097822 ------------------------------------------------------------------- Cartesian Forces: Max 0.004335438 RMS 0.001393652 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 = 0.000005721 at pt 43 Maximum DWI gradient std dev = 0.037840616 at pt 39 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 0.30317 # 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 -0.519839 -0.382938 1.746831 2 6 0 -0.173406 0.823468 1.115760 3 6 0 1.103103 0.918252 0.376566 4 6 0 1.611325 -0.370999 -0.165037 5 6 0 0.694669 -1.532622 0.031071 6 6 0 -0.077018 -1.590196 1.208598 7 1 0 2.653978 2.197008 -0.350411 8 1 0 -1.233190 -0.379052 2.573453 9 1 0 -0.580390 1.760271 1.501512 10 6 0 1.729494 2.090087 0.195713 11 6 0 2.783387 -0.513411 -0.796388 12 1 0 0.910921 -2.442062 -0.534929 13 1 0 -0.435994 -2.540370 1.589371 14 1 0 3.136095 -1.453597 -1.196271 15 8 0 -0.571834 -0.854718 -1.123217 16 16 0 -1.337566 0.379716 -0.759697 17 8 0 -2.705641 0.485083 -0.346891 18 1 0 1.365963 3.025157 0.593428 19 1 0 3.477004 0.301259 -0.955397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404878 0.000000 3 C 2.490916 1.478129 0.000000 4 C 2.863082 2.500491 1.487882 0.000000 5 C 2.395962 2.735190 2.508579 1.492678 0.000000 6 C 1.394007 2.417372 2.894352 2.494758 1.409037 7 H 4.596484 3.468482 2.137505 2.777795 4.230197 8 H 1.091874 2.166579 3.459417 3.948500 3.392796 9 H 2.158053 1.091806 2.192863 3.481855 3.825065 10 C 3.685284 2.464110 1.340996 2.490190 3.771206 11 C 4.170886 3.766455 2.499767 1.338886 2.467028 12 H 3.390205 3.816311 3.487043 2.217361 1.092796 13 H 2.164794 3.407149 3.975145 3.460583 2.173074 14 H 4.813939 4.635009 3.497505 2.135506 2.733711 15 O 2.909030 2.826318 2.863247 2.432750 1.842814 16 S 2.744631 2.251561 2.745539 3.100508 2.900402 17 O 3.148787 2.943818 3.900968 4.404786 3.971913 18 H 4.062228 2.736772 2.134285 3.488459 4.641146 19 H 4.872875 4.229407 2.791095 2.134797 3.475289 6 7 8 9 10 6 C 0.000000 7 H 4.922577 0.000000 8 H 2.160193 5.504102 0.000000 9 H 3.400708 3.752533 2.480303 0.000000 10 C 4.223021 1.079053 4.530760 2.673847 0.000000 11 C 3.655318 2.749911 5.244690 4.665295 2.978784 12 H 2.177518 4.959160 4.302936 4.902113 4.663076 13 H 1.084750 5.979417 2.505041 4.303961 5.298372 14 H 4.015738 3.778204 5.869933 5.605287 4.058798 15 O 2.494621 4.507341 3.785368 3.705056 3.963276 16 S 3.056750 4.404826 3.420016 2.755416 3.639373 17 O 3.692694 5.626386 3.382786 3.091826 4.747723 18 H 4.874639 1.798791 4.718551 2.492558 1.079207 19 H 4.570727 2.153425 5.924654 4.962617 2.752953 11 12 13 14 15 11 C 0.000000 12 H 2.700775 0.000000 13 H 4.490526 2.517240 0.000000 14 H 1.080860 2.523061 4.658401 0.000000 15 O 3.388335 2.250401 3.196562 3.756691 0.000000 16 S 4.216785 3.615058 3.854589 4.854408 1.497438 17 O 5.597183 4.656507 4.248973 6.213357 2.636452 18 H 4.057357 5.600959 5.934142 5.137667 4.664263 19 H 1.081700 3.779866 5.464637 1.803818 4.213968 16 17 18 19 16 S 0.000000 17 O 1.432878 0.000000 18 H 4.017260 4.890208 0.000000 19 H 4.819184 6.215236 3.778223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704052 0.9499286 0.8625056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3856921053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000147 0.000000 0.000105 Rot= 1.000000 -0.000001 -0.000039 -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) = 0.468491389427E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-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 -0.000180681 -0.002527066 0.000167583 2 6 -0.004553872 0.000003372 -0.007841388 3 6 -0.000002123 0.000369205 -0.000114689 4 6 0.000099068 0.000511100 -0.000550021 5 6 -0.008466400 0.004525794 -0.009503279 6 6 -0.001942446 0.001224017 0.001451110 7 1 0.000080749 0.000003669 0.000125199 8 1 0.000487863 0.000137142 0.000312260 9 1 -0.000143473 -0.000107016 -0.000187891 10 6 0.000213947 0.000142286 0.000363956 11 6 0.000102630 -0.000404822 0.000454594 12 1 -0.000368734 0.000124290 -0.000306673 13 1 0.000606724 -0.000018125 0.000233922 14 1 -0.000059658 -0.000015327 -0.000050925 15 8 0.009195394 -0.006716581 0.007690530 16 16 0.004496228 0.003891671 0.006863519 17 8 0.000339959 -0.001069588 0.000699643 18 1 -0.000020354 0.000023347 -0.000019545 19 1 0.000115179 -0.000097364 0.000212095 ------------------------------------------------------------------- Cartesian Forces: Max 0.009503279 RMS 0.003117705 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 = 0.000004615 at pt 69 Maximum DWI gradient std dev = 0.012264526 at pt 21 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.60632 # 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 -0.520080 -0.388272 1.747073 2 6 0 -0.183222 0.823214 1.099007 3 6 0 1.103160 0.918968 0.376428 4 6 0 1.611574 -0.369834 -0.166056 5 6 0 0.676312 -1.522876 0.010859 6 6 0 -0.081070 -1.587366 1.211571 7 1 0 2.655851 2.197142 -0.347252 8 1 0 -1.221777 -0.375519 2.583125 9 1 0 -0.583898 1.757813 1.496949 10 6 0 1.729983 2.090420 0.196440 11 6 0 2.783708 -0.514262 -0.795488 12 1 0 0.901640 -2.438899 -0.542681 13 1 0 -0.420861 -2.542520 1.596185 14 1 0 3.134720 -1.454097 -1.197700 15 8 0 -0.557041 -0.865665 -1.111013 16 16 0 -1.333919 0.382895 -0.754245 17 8 0 -2.705262 0.483404 -0.345684 18 1 0 1.365425 3.025646 0.592814 19 1 0 3.480086 0.299158 -0.950221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414624 0.000000 3 C 2.494484 1.478536 0.000000 4 C 2.864324 2.499008 1.487879 0.000000 5 C 2.394393 2.725252 2.505682 1.495165 0.000000 6 C 1.384673 2.415368 2.895095 2.499057 1.421090 7 H 4.599685 3.469824 2.137356 2.777177 4.229108 8 H 1.091570 2.172134 3.456956 3.947899 3.396429 9 H 2.161553 1.091959 2.192121 3.480311 3.815692 10 C 3.689330 2.465926 1.340746 2.489633 3.768364 11 C 4.170792 3.765717 2.500355 1.338261 2.471561 12 H 3.386640 3.809651 3.487211 2.219658 1.093745 13 H 2.161804 3.410545 3.973958 3.457867 2.180991 14 H 4.813027 4.633545 3.498078 2.135389 2.740276 15 O 2.897917 2.806464 2.855462 2.416957 1.792117 16 S 2.741099 2.225427 2.739553 3.096530 2.873739 17 O 3.148725 2.926310 3.900672 4.404016 3.948079 18 H 4.067220 2.739570 2.133940 3.487945 4.637090 19 H 4.873323 4.230106 2.791762 2.133964 3.479171 6 7 8 9 10 6 C 0.000000 7 H 4.923736 0.000000 8 H 2.156605 5.499245 0.000000 9 H 3.394775 3.753674 2.477452 0.000000 10 C 4.223329 1.078992 4.526589 2.675069 0.000000 11 C 3.658797 2.751177 5.241965 4.664586 2.979702 12 H 2.183627 4.960678 4.305474 4.896866 4.663387 13 H 1.084299 5.975575 2.512252 4.304566 5.296182 14 H 4.020404 3.779434 5.868308 5.604071 4.059619 15 O 2.478265 4.504087 3.785337 3.699300 3.959589 16 S 3.052211 4.401750 3.424296 2.742408 3.634135 17 O 3.687752 5.628361 3.393582 3.085385 4.748452 18 H 4.873919 1.798706 4.714115 2.494940 1.079196 19 H 4.573200 2.155291 5.920071 4.963092 2.754326 11 12 13 14 15 11 C 0.000000 12 H 2.703760 0.000000 13 H 4.483658 2.516842 0.000000 14 H 1.080867 2.526960 4.651087 0.000000 15 O 3.373966 2.219418 3.187367 3.739367 0.000000 16 S 4.214433 3.606245 3.862156 4.851796 1.513184 17 O 5.597004 4.646332 4.259760 6.211701 2.649636 18 H 4.058308 5.600509 5.933131 5.138525 4.662747 19 H 1.081914 3.783045 5.456803 1.804003 4.204885 16 17 18 19 16 S 0.000000 17 O 1.434435 0.000000 18 H 4.010631 4.890222 0.000000 19 H 4.818720 6.217551 3.779747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752336 0.9532862 0.8639330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6489359561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 -0.000042 -0.000011 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) = 0.223531864134E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347059 -0.003655827 0.000415331 2 6 -0.007311830 -0.000199144 -0.012367369 3 6 0.000107189 0.000520037 -0.000129364 4 6 0.000247504 0.000799670 -0.000717999 5 6 -0.013585054 0.007239848 -0.014897169 6 6 -0.002884832 0.001751979 0.002076342 7 1 0.000126447 0.000004087 0.000194275 8 1 0.000786049 0.000236009 0.000560838 9 1 -0.000225664 -0.000165515 -0.000292412 10 6 0.000323250 0.000227730 0.000564828 11 6 0.000229238 -0.000604528 0.000687189 12 1 -0.000532871 0.000200636 -0.000427110 13 1 0.000997509 -0.000071233 0.000394147 14 1 -0.000091641 -0.000022666 -0.000084772 15 8 0.014605516 -0.011154318 0.011711724 16 16 0.007032181 0.006671891 0.010811886 17 8 0.000378821 -0.001671329 0.001223006 18 1 -0.000037562 0.000038926 -0.000041660 19 1 0.000182809 -0.000146253 0.000318288 ------------------------------------------------------------------- Cartesian Forces: Max 0.014897169 RMS 0.004939697 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 = 0.000002559 at pt 17 Maximum DWI gradient std dev = 0.006574217 at pt 12 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.90949 # 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 -0.520465 -0.393290 1.747608 2 6 0 -0.193132 0.822912 1.082266 3 6 0 1.103323 0.919623 0.376278 4 6 0 1.611938 -0.368749 -0.166938 5 6 0 0.657947 -1.513056 -0.009255 6 6 0 -0.084963 -1.584825 1.214416 7 1 0 2.657777 2.197199 -0.344023 8 1 0 -1.209615 -0.371641 2.593282 9 1 0 -0.587524 1.755348 1.492243 10 6 0 1.730417 2.090740 0.197205 11 6 0 2.784050 -0.515078 -0.794565 12 1 0 0.893520 -2.435905 -0.549365 13 1 0 -0.404850 -2.544696 1.603025 14 1 0 3.133293 -1.454559 -1.199115 15 8 0 -0.542261 -0.877203 -1.099380 16 16 0 -1.330351 0.386402 -0.748763 17 8 0 -2.704946 0.481701 -0.344388 18 1 0 1.364783 3.026206 0.592052 19 1 0 3.483146 0.296988 -0.945210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424421 0.000000 3 C 2.498194 1.479381 0.000000 4 C 2.865873 2.497768 1.487842 0.000000 5 C 2.393553 2.715235 2.502983 1.498133 0.000000 6 C 1.376121 2.413786 2.895990 2.503288 1.433330 7 H 4.602910 3.471404 2.137139 2.776550 4.228166 8 H 1.091129 2.177927 3.454295 3.947149 3.400561 9 H 2.164799 1.092274 2.191524 3.478836 3.806331 10 C 3.693321 2.467947 1.340458 2.489121 3.765656 11 C 4.171006 3.765146 2.500816 1.337600 2.476487 12 H 3.383447 3.803015 3.487177 2.221601 1.094926 13 H 2.159356 3.414206 3.972531 3.454699 2.189352 14 H 4.812423 4.632136 3.498483 2.135157 2.747095 15 O 2.887903 2.787805 2.848525 2.401779 1.741603 16 S 2.737828 2.199198 2.733644 3.092869 2.847480 17 O 3.148653 2.908776 3.900519 4.403435 3.924337 18 H 4.072152 2.742611 2.133685 3.487531 4.633151 19 H 4.874080 4.231108 2.792412 2.133151 3.483392 6 7 8 9 10 6 C 0.000000 7 H 4.924943 0.000000 8 H 2.153585 5.493944 0.000000 9 H 3.389175 3.754875 2.474543 0.000000 10 C 4.223754 1.079008 4.521979 2.676277 0.000000 11 C 3.662185 2.752341 5.239031 4.663886 2.980610 12 H 2.189221 4.961897 4.308201 4.891651 4.663505 13 H 1.083834 5.971286 2.520005 4.305348 5.293672 14 H 4.024833 3.780560 5.866502 5.602802 4.060408 15 O 2.462418 4.501417 3.786385 3.694439 3.956625 16 S 3.048082 4.398632 3.429063 2.729086 3.628763 17 O 3.683030 5.630429 3.405013 3.078777 4.749187 18 H 4.873470 1.798700 4.709332 2.497384 1.079208 19 H 4.575654 2.157189 5.915235 4.963703 2.755852 11 12 13 14 15 11 C 0.000000 12 H 2.706252 0.000000 13 H 4.476256 2.516025 0.000000 14 H 1.080859 2.530178 4.643151 0.000000 15 O 3.359819 2.189415 3.178429 3.721960 0.000000 16 S 4.212251 3.598720 3.870245 4.849338 1.529940 17 O 5.596901 4.637176 4.271059 6.210048 2.663426 18 H 4.059275 5.599962 5.931999 5.139374 4.662012 19 H 1.082072 3.785705 5.448411 1.804101 4.195997 16 17 18 19 16 S 0.000000 17 O 1.436005 0.000000 18 H 4.003760 4.890207 0.000000 19 H 4.818334 6.219935 3.781437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797215 0.9565022 0.8652398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8988989522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 -0.000045 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126104266172E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=7.17D-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 -0.000556490 -0.004368102 0.000751612 2 6 -0.009855742 -0.000444618 -0.016372914 3 6 0.000206600 0.000622745 -0.000213870 4 6 0.000372723 0.001015811 -0.000835728 5 6 -0.018003373 0.009589238 -0.019423802 6 6 -0.003554770 0.002035971 0.002454581 7 1 0.000173415 -0.000000995 0.000274355 8 1 0.001087706 0.000342837 0.000802858 9 1 -0.000321538 -0.000215520 -0.000416277 10 6 0.000385990 0.000304944 0.000801651 11 6 0.000349175 -0.000791270 0.000940215 12 1 -0.000628564 0.000261986 -0.000493336 13 1 0.001387649 -0.000113987 0.000529204 14 1 -0.000126675 -0.000030648 -0.000115067 15 8 0.019138952 -0.015391956 0.014756433 16 16 0.009318615 0.009620284 0.014469746 17 8 0.000436939 -0.002293741 0.001741958 18 1 -0.000059556 0.000055733 -0.000069426 19 1 0.000248944 -0.000198712 0.000417808 ------------------------------------------------------------------- Cartesian Forces: Max 0.019423802 RMS 0.006529577 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 = 0.000006727 at pt 27 Maximum DWI gradient std dev = 0.005465653 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.21268 # 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 -0.520973 -0.397784 1.748361 2 6 0 -0.203330 0.822434 1.065388 3 6 0 1.103518 0.920230 0.376018 4 6 0 1.612316 -0.367718 -0.167759 5 6 0 0.639555 -1.503231 -0.029085 6 6 0 -0.088562 -1.582617 1.216927 7 1 0 2.659887 2.197145 -0.340437 8 1 0 -1.196507 -0.367327 2.603966 9 1 0 -0.591656 1.752863 1.486884 10 6 0 1.730793 2.091058 0.198072 11 6 0 2.784414 -0.515908 -0.793562 12 1 0 0.886289 -2.432922 -0.555218 13 1 0 -0.387774 -2.546843 1.609846 14 1 0 3.131720 -1.455024 -1.200561 15 8 0 -0.527676 -0.889238 -1.088304 16 16 0 -1.326721 0.390249 -0.743140 17 8 0 -2.704614 0.479876 -0.343001 18 1 0 1.363986 3.026862 0.591107 19 1 0 3.486336 0.294610 -0.940071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433974 0.000000 3 C 2.501891 1.480759 0.000000 4 C 2.867636 2.496735 1.487743 0.000000 5 C 2.393356 2.705004 2.500507 1.501627 0.000000 6 C 1.368660 2.412552 2.896969 2.507254 1.445338 7 H 4.605931 3.473354 2.136844 2.775922 4.227466 8 H 1.090566 2.183840 3.451329 3.946130 3.405049 9 H 2.167636 1.092773 2.191099 3.477384 3.796866 10 C 3.697050 2.470319 1.340140 2.488664 3.763153 11 C 4.171439 3.764767 2.501164 1.336938 2.481865 12 H 3.380629 3.796179 3.486835 2.223130 1.096366 13 H 2.157634 3.417965 3.970754 3.450916 2.197868 14 H 4.812075 4.630756 3.498719 2.134831 2.754191 15 O 2.878930 2.770092 2.842394 2.387247 1.691555 16 S 2.734557 2.172456 2.727537 3.089258 2.821593 17 O 3.148391 2.890903 3.900355 4.402841 3.900605 18 H 4.076825 2.746074 2.133542 3.487222 4.629383 19 H 4.874997 4.232505 2.793083 2.132392 3.488021 6 7 8 9 10 6 C 0.000000 7 H 4.926049 0.000000 8 H 2.151360 5.487969 0.000000 9 H 3.383992 3.756198 2.471623 0.000000 10 C 4.224217 1.079103 4.516754 2.677533 0.000000 11 C 3.665232 2.753450 5.235743 4.663218 2.981565 12 H 2.194050 4.962792 4.311052 4.886235 4.663371 13 H 1.083349 5.966344 2.528362 4.306293 5.290705 14 H 4.028740 3.781637 5.864389 5.601467 4.061216 15 O 2.446975 4.499513 3.788480 3.690038 3.954441 16 S 3.044192 4.395462 3.434239 2.714783 3.623123 17 O 3.678448 5.632663 3.417126 3.071411 4.749895 18 H 4.873278 1.798768 4.704066 2.500005 1.079237 19 H 4.577829 2.159217 5.909939 4.964537 2.757631 11 12 13 14 15 11 C 0.000000 12 H 2.708252 0.000000 13 H 4.468092 2.514700 0.000000 14 H 1.080837 2.532728 4.634360 0.000000 15 O 3.346070 2.160194 3.169738 3.704577 0.000000 16 S 4.210118 3.592078 3.878747 4.846851 1.547482 17 O 5.596786 4.628608 4.282801 6.208224 2.677501 18 H 4.060313 5.599241 5.930656 5.140259 4.662042 19 H 1.082173 3.787847 5.439178 1.804114 4.187572 16 17 18 19 16 S 0.000000 17 O 1.437613 0.000000 18 H 3.996479 4.890112 0.000000 19 H 4.818034 6.222433 3.783395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839898 0.9596538 0.8664620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1424641994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 -0.000046 -0.000018 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) = -0.556927622029E-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=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-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 -0.000743223 -0.004451546 0.001047797 2 6 -0.011901518 -0.000783131 -0.019332625 3 6 0.000220781 0.000671580 -0.000413102 4 6 0.000388124 0.001142907 -0.000931313 5 6 -0.020898029 0.011089847 -0.022143830 6 6 -0.003770895 0.002043407 0.002421586 7 1 0.000221749 -0.000012643 0.000369626 8 1 0.001357271 0.000444680 0.000996338 9 1 -0.000437508 -0.000250869 -0.000568342 10 6 0.000388390 0.000364552 0.001079666 11 6 0.000442967 -0.000969596 0.001212618 12 1 -0.000656896 0.000305884 -0.000508384 13 1 0.001722325 -0.000133061 0.000615554 14 1 -0.000164223 -0.000040169 -0.000139833 15 8 0.021762796 -0.018573067 0.016265863 16 16 0.011256934 0.012265043 0.017439113 17 8 0.000585936 -0.002932485 0.002178260 18 1 -0.000086251 0.000072135 -0.000100613 19 1 0.000311269 -0.000253467 0.000511619 ------------------------------------------------------------------- Cartesian Forces: Max 0.022143830 RMS 0.007615083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009395 at pt 28 Maximum DWI gradient std dev = 0.004711834 at pt 25 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.51587 # 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 -0.521563 -0.401648 1.749243 2 6 0 -0.214034 0.821678 1.048118 3 6 0 1.103656 0.920804 0.375557 4 6 0 1.612617 -0.366721 -0.168582 5 6 0 0.621257 -1.493516 -0.048425 6 6 0 -0.091788 -1.580715 1.218993 7 1 0 2.662315 2.196946 -0.336161 8 1 0 -1.182175 -0.362457 2.615239 9 1 0 -0.596669 1.750336 1.480371 10 6 0 1.731104 2.091382 0.199113 11 6 0 2.784803 -0.516807 -0.792412 12 1 0 0.879792 -2.429889 -0.560404 13 1 0 -0.369381 -2.548882 1.616648 14 1 0 3.129908 -1.455544 -1.202075 15 8 0 -0.513551 -0.901693 -1.077871 16 16 0 -1.322882 0.394493 -0.737241 17 8 0 -2.704177 0.477813 -0.341503 18 1 0 1.362965 3.027630 0.589943 19 1 0 3.489808 0.291887 -0.934506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443149 0.000000 3 C 2.505440 1.482724 0.000000 4 C 2.869494 2.495858 1.487565 0.000000 5 C 2.393705 2.694483 2.498281 1.505623 0.000000 6 C 1.362377 2.411563 2.897942 2.510805 1.456842 7 H 4.608545 3.475769 2.136469 2.775308 4.227081 8 H 1.089905 2.189827 3.447891 3.944685 3.409805 9 H 2.170016 1.093461 2.190854 3.475906 3.787233 10 C 3.700353 2.473159 1.339804 2.488274 3.760921 11 C 4.171970 3.764587 2.501427 1.336304 2.487651 12 H 3.378169 3.788996 3.486156 2.224235 1.098070 13 H 2.156700 3.421701 3.968484 3.446330 2.206271 14 H 4.811883 4.629369 3.498807 2.134435 2.761463 15 O 2.871007 2.753098 2.837130 2.373519 1.642499 16 S 2.731036 2.144653 2.720921 3.085446 2.796197 17 O 3.147773 2.872299 3.900001 4.402028 3.876924 18 H 4.081100 2.750104 2.133523 3.487019 4.625841 19 H 4.875920 4.234373 2.793837 2.131724 3.493048 6 7 8 9 10 6 C 0.000000 7 H 4.926897 0.000000 8 H 2.150023 5.481005 0.000000 9 H 3.379219 3.757689 2.468732 0.000000 10 C 4.224617 1.079267 4.510674 2.678892 0.000000 11 C 3.667755 2.754564 5.231905 4.662599 2.982625 12 H 2.198026 4.963394 4.314011 4.880469 4.662991 13 H 1.082837 5.960498 2.537375 4.307378 5.287106 14 H 4.031943 3.782741 5.861807 5.600049 4.062100 15 O 2.431983 4.498647 3.791687 3.685752 3.953183 16 S 3.040377 4.392209 3.439752 2.698796 3.617046 17 O 3.673862 5.635129 3.429995 3.062700 4.750536 18 H 4.873280 1.798893 4.698112 2.502900 1.079275 19 H 4.579522 2.161483 5.903921 4.965682 2.759767 11 12 13 14 15 11 C 0.000000 12 H 2.709756 0.000000 13 H 4.458899 2.512797 0.000000 14 H 1.080809 2.534584 4.624458 0.000000 15 O 3.332981 2.131798 3.161400 3.687407 0.000000 16 S 4.207920 3.586109 3.887597 4.844176 1.565612 17 O 5.596560 4.620333 4.294940 6.206045 2.691489 18 H 4.061473 5.598327 5.928966 5.141231 4.662885 19 H 1.082224 3.789485 5.428784 1.804061 4.179960 16 17 18 19 16 S 0.000000 17 O 1.439280 0.000000 18 H 3.988559 4.889868 0.000000 19 H 4.817824 6.225083 3.785722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881444 0.9628133 0.8676304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3848537400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 -0.000046 -0.000021 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) = -0.103233001992E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000838451 -0.003949397 0.001186060 2 6 -0.013269667 -0.001202768 -0.021020623 3 6 0.000089394 0.000672673 -0.000724778 4 6 0.000262683 0.001181816 -0.001012227 5 6 -0.021685588 0.011415339 -0.022550652 6 6 -0.003513147 0.001859802 0.002020855 7 1 0.000269204 -0.000029382 0.000479972 8 1 0.001567745 0.000531231 0.001111236 9 1 -0.000566659 -0.000267805 -0.000739160 10 6 0.000328872 0.000395963 0.001393451 11 6 0.000500047 -0.001143649 0.001495232 12 1 -0.000619756 0.000323043 -0.000475832 13 1 0.001960286 -0.000120829 0.000646674 14 1 -0.000200610 -0.000051845 -0.000155831 15 8 0.021848981 -0.020144280 0.015911175 16 16 0.012759926 0.014330401 0.019475240 17 8 0.000858649 -0.003578879 0.002492894 18 1 -0.000116802 0.000085570 -0.000130840 19 1 0.000364893 -0.000307003 0.000597155 ------------------------------------------------------------------- Cartesian Forces: Max 0.022550652 RMS 0.008045950 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 = 0.000010600 at pt 19 Maximum DWI gradient std dev = 0.004272992 at pt 25 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.81904 # 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 -0.522180 -0.404844 1.750148 2 6 0 -0.225519 0.820552 1.030071 3 6 0 1.103613 0.921361 0.374791 4 6 0 1.612758 -0.365737 -0.169462 5 6 0 0.603352 -1.484113 -0.066996 6 6 0 -0.094578 -1.579042 1.220583 7 1 0 2.665222 2.196563 -0.330754 8 1 0 -1.166215 -0.356848 2.627187 9 1 0 -0.602974 1.747739 1.472155 10 6 0 1.731335 2.091710 0.200428 11 6 0 2.785220 -0.517845 -0.791028 12 1 0 0.874020 -2.426858 -0.564983 13 1 0 -0.349320 -2.550704 1.623520 14 1 0 3.127764 -1.456184 -1.203673 15 8 0 -0.500297 -0.914508 -1.068321 16 16 0 -1.318666 0.399261 -0.730896 17 8 0 -2.703530 0.475350 -0.339855 18 1 0 1.361619 3.028523 0.588514 19 1 0 3.493725 0.288656 -0.928181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451935 0.000000 3 C 2.508711 1.485310 0.000000 4 C 2.871305 2.495080 1.487300 0.000000 5 C 2.394506 2.683666 2.496346 1.510021 0.000000 6 C 1.357212 2.410704 2.898800 2.513827 1.467643 7 H 4.610532 3.478740 2.136014 2.774721 4.227086 8 H 1.089165 2.195897 3.443723 3.942590 3.414779 9 H 2.171963 1.094343 2.190786 3.474356 3.777443 10 C 3.703073 2.476576 1.339460 2.487956 3.759039 11 C 4.172439 3.764606 2.501651 1.335721 2.493681 12 H 3.376055 3.781382 3.485177 2.224947 1.100009 13 H 2.156532 3.425329 3.965549 3.440729 2.214282 14 H 4.811701 4.627920 3.498779 2.133989 2.768658 15 O 2.864263 2.736637 2.832934 2.360952 1.595350 16 S 2.727005 2.115055 2.713405 3.081181 2.771645 17 O 3.146608 2.852437 3.899229 4.400773 3.853494 18 H 4.084863 2.754835 2.133630 3.486918 4.622613 19 H 4.876668 4.236796 2.794761 2.131179 3.498372 6 7 8 9 10 6 C 0.000000 7 H 4.927305 0.000000 8 H 2.149581 5.472590 0.000000 9 H 3.374792 3.759392 2.465893 0.000000 10 C 4.224819 1.079488 4.503376 2.680411 0.000000 11 C 3.669599 2.755770 5.227232 4.662052 2.983863 12 H 2.201186 4.963798 4.317111 4.874289 4.662435 13 H 1.082303 5.953419 2.547090 4.308580 5.282644 14 H 4.034302 3.783978 5.858522 5.598533 4.063134 15 O 2.417704 4.499253 3.796210 3.681320 3.953131 16 S 3.036502 4.388824 3.445528 2.680306 3.610298 17 O 3.669076 5.637921 3.443723 3.051998 4.751058 18 H 4.873364 1.799053 4.691149 2.506164 1.079314 19 H 4.580546 2.164127 5.896810 4.967241 2.762387 11 12 13 14 15 11 C 0.000000 12 H 2.710740 0.000000 13 H 4.448359 2.510268 0.000000 14 H 1.080782 2.535645 4.613145 0.000000 15 O 3.320972 2.104589 3.153718 3.670771 0.000000 16 S 4.205542 3.580830 3.896819 4.841171 1.584163 17 O 5.596104 4.612196 4.307452 6.203305 2.704922 18 H 4.062820 5.597275 5.926747 5.142353 4.664689 19 H 1.082236 3.790618 5.416839 1.803965 4.173662 16 17 18 19 16 S 0.000000 17 O 1.441024 0.000000 18 H 3.979672 4.889376 0.000000 19 H 4.817704 6.227918 3.788550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922679 0.9660513 0.8687686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6289207060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000290 0.000002 0.000169 Rot= 1.000000 0.000033 -0.000045 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151023176782E-01 A.U. after 15 cycles NFock= 14 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=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.53D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794609 -0.003040585 0.001095107 2 6 -0.013849355 -0.001633338 -0.021395076 3 6 -0.000219822 0.000637942 -0.001123959 4 6 0.000015000 0.001141277 -0.001072238 5 6 -0.020086625 0.010417694 -0.020564629 6 6 -0.002855364 0.001599591 0.001429983 7 1 0.000311666 -0.000048642 0.000601619 8 1 0.001697823 0.000594658 0.001128277 9 1 -0.000692756 -0.000264359 -0.000905181 10 6 0.000210375 0.000388273 0.001733709 11 6 0.000517309 -0.001311203 0.001775394 12 1 -0.000520137 0.000302006 -0.000399920 13 1 0.002071616 -0.000074606 0.000629945 14 1 -0.000230005 -0.000065906 -0.000157914 15 8 0.019202008 -0.019875538 0.013616518 16 16 0.013720089 0.015713856 0.020414786 17 8 0.001249881 -0.004220033 0.002681367 18 1 -0.000150043 0.000093143 -0.000154763 19 1 0.000402950 -0.000354230 0.000666973 ------------------------------------------------------------------- Cartesian Forces: Max 0.021395076 RMS 0.007795128 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= -0.0014241504 Current lowest Hessian eigenvalue = 0.0001626115 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010721 at pt 19 Maximum DWI gradient std dev = 0.004577810 at pt 36 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 2.12215 # 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 -0.522739 -0.407330 1.750932 2 6 0 -0.238133 0.818961 1.010736 3 6 0 1.103203 0.921924 0.373560 4 6 0 1.612641 -0.364747 -0.170460 5 6 0 0.586415 -1.475396 -0.084343 6 6 0 -0.096827 -1.577488 1.221724 7 1 0 2.668833 2.195939 -0.323546 8 1 0 -1.148083 -0.350224 2.639878 9 1 0 -0.611085 1.745047 1.461575 10 6 0 1.731447 2.092035 0.202179 11 6 0 2.785674 -0.519118 -0.789275 12 1 0 0.869143 -2.424013 -0.568891 13 1 0 -0.327158 -2.552135 1.630672 14 1 0 3.125185 -1.457045 -1.205318 15 8 0 -0.488599 -0.927614 -1.060128 16 16 0 -1.313867 0.404793 -0.723894 17 8 0 -2.702530 0.472240 -0.337973 18 1 0 1.359775 3.029552 0.586773 19 1 0 3.498278 0.284700 -0.920697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460370 0.000000 3 C 2.511524 1.488549 0.000000 4 C 2.872875 2.494344 1.486945 0.000000 5 C 2.395668 2.672668 2.494773 1.514628 0.000000 6 C 1.353046 2.409865 2.899398 2.516187 1.477516 7 H 4.611572 3.482360 2.135479 2.774182 4.227575 8 H 1.088366 2.202068 3.438436 3.939519 3.419923 9 H 2.173536 1.095439 2.190912 3.472712 3.767642 10 C 3.704972 2.480671 1.339113 2.487720 3.757627 11 C 4.172618 3.764824 2.501898 1.335203 2.499627 12 H 3.374304 3.773348 3.484005 2.225335 1.102087 13 H 2.157059 3.428780 3.961736 3.433885 2.221544 14 H 4.811306 4.626338 3.498680 2.133503 2.775297 15 O 2.859007 2.720613 2.830210 2.350221 1.551734 16 S 2.722167 2.082710 2.704452 3.076188 2.748674 17 O 3.144623 2.830633 3.897704 4.398784 3.830766 18 H 4.087944 2.760393 2.133867 3.486920 4.619854 19 H 4.876995 4.239886 2.795986 2.130789 3.503766 6 7 8 9 10 6 C 0.000000 7 H 4.927016 0.000000 8 H 2.149995 5.462021 0.000000 9 H 3.370643 3.761360 2.463113 0.000000 10 C 4.224625 1.079757 4.494296 2.682152 0.000000 11 C 3.670568 2.757189 5.221308 4.661625 2.985380 12 H 2.203634 4.964175 4.320416 4.867744 4.661846 13 H 1.081771 5.944673 2.557504 4.309871 5.277003 14 H 4.035641 3.785508 5.854178 5.596913 4.064421 15 O 2.404718 4.502057 3.802412 3.676562 3.954782 16 S 3.032500 4.385247 3.451449 2.658282 3.602546 17 O 3.663840 5.641178 3.458373 3.038511 4.751384 18 H 4.873363 1.799229 4.682678 2.509885 1.079348 19 H 4.580665 2.167349 5.888080 4.969376 2.765682 11 12 13 14 15 11 C 0.000000 12 H 2.711140 0.000000 13 H 4.436104 2.507116 0.000000 14 H 1.080771 2.535704 4.600080 0.000000 15 O 3.310754 2.079420 3.147307 3.655244 0.000000 16 S 4.202871 3.576549 3.906534 4.837705 1.602944 17 O 5.595251 4.604177 4.320278 6.199732 2.717092 18 H 4.064451 5.596218 5.923741 5.143716 4.667755 19 H 1.082220 3.791206 5.402877 1.803852 4.169453 16 17 18 19 16 S 0.000000 17 O 1.442868 0.000000 18 H 3.969329 4.888488 0.000000 19 H 4.817665 6.230951 3.792080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964082 0.9694393 0.8698929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8741124507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 -0.000042 -0.000030 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) = -0.195059667168E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591560 -0.001924833 0.000754905 2 6 -0.013541435 -0.001965934 -0.020447637 3 6 -0.000703599 0.000579442 -0.001578694 4 6 -0.000308143 0.001026516 -0.001101999 5 6 -0.016254157 0.008181103 -0.016532377 6 6 -0.001891823 0.001345789 0.000862886 7 1 0.000342698 -0.000067390 0.000727169 8 1 0.001725417 0.000627806 0.001034239 9 1 -0.000791236 -0.000239061 -0.001030790 10 6 0.000036681 0.000331856 0.002088626 11 6 0.000499015 -0.001459726 0.002037474 12 1 -0.000368021 0.000237165 -0.000288558 13 1 0.002032276 0.000004015 0.000580941 14 1 -0.000244535 -0.000082280 -0.000138539 15 8 0.014117998 -0.017845109 0.009654732 16 16 0.013988501 0.016382892 0.020075994 17 8 0.001719203 -0.004835691 0.002759259 18 1 -0.000184108 0.000091821 -0.000166064 19 1 0.000416829 -0.000388382 0.000708432 ------------------------------------------------------------------- Cartesian Forces: Max 0.020447637 RMS 0.006960864 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 = 0.000009799 at pt 29 Maximum DWI gradient std dev = 0.005448017 at pt 36 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 = 0.30294 NET REACTION COORDINATE UP TO THIS POINT = 2.42509 # 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 -0.523092 -0.408987 1.751361 2 6 0 -0.252179 0.816833 0.989653 3 6 0 1.102126 0.922515 0.371599 4 6 0 1.612131 -0.363752 -0.171654 5 6 0 0.571439 -1.468018 -0.099701 6 6 0 -0.098283 -1.575925 1.222515 7 1 0 2.673455 2.194993 -0.313500 8 1 0 -1.127276 -0.342218 2.653151 9 1 0 -0.621575 1.742290 1.447934 10 6 0 1.731361 2.092326 0.204635 11 6 0 2.786176 -0.520762 -0.786939 12 1 0 0.865547 -2.421721 -0.571906 13 1 0 -0.302605 -2.552859 1.638482 14 1 0 3.122103 -1.458294 -1.206818 15 8 0 -0.479615 -0.940848 -1.054098 16 16 0 -1.308255 0.411443 -0.716064 17 8 0 -2.700964 0.468085 -0.335721 18 1 0 1.357150 3.030706 0.584715 19 1 0 3.503649 0.279744 -0.911604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468410 0.000000 3 C 2.513558 1.492415 0.000000 4 C 2.873884 2.493605 1.486509 0.000000 5 C 2.397076 2.661876 2.493671 1.519085 0.000000 6 C 1.349771 2.408983 2.899524 2.517655 1.486078 7 H 4.611103 3.486670 2.134862 2.773752 4.228690 8 H 1.087530 2.208262 3.431511 3.935014 3.425092 9 H 2.174801 1.096788 2.191273 3.471011 3.758262 10 C 3.705602 2.485471 1.338758 2.487595 3.756872 11 C 4.172135 3.765241 2.502256 1.334770 2.504925 12 H 3.372979 3.765105 3.482827 2.225495 1.104096 13 H 2.158134 3.431960 3.956827 3.425638 2.227580 14 H 4.810334 4.624551 3.498565 2.132980 2.780591 15 O 2.855760 2.705197 2.829600 2.342466 1.514429 16 S 2.716205 2.046731 2.693351 3.070173 2.728649 17 O 3.141384 2.806206 3.894907 4.395641 3.809569 18 H 4.089971 2.766793 2.134227 3.487041 4.617822 19 H 4.876513 4.243759 2.797691 2.130600 3.508805 6 7 8 9 10 6 C 0.000000 7 H 4.925616 0.000000 8 H 2.151180 5.448304 0.000000 9 H 3.366778 3.763617 2.460377 0.000000 10 C 4.223712 1.080067 4.482638 2.684144 0.000000 11 C 3.670338 2.759017 5.213560 4.661420 2.987321 12 H 2.205513 4.964811 4.323964 4.861098 4.661467 13 H 1.081284 5.933739 2.568378 4.311189 5.269789 14 H 4.035640 3.787586 5.848265 5.595228 4.066112 15 O 2.394098 4.508196 3.810711 3.671450 3.958910 16 S 3.028490 4.381451 3.457220 2.631647 3.593372 17 O 3.657871 5.645094 3.473679 3.021404 4.751384 18 H 4.872999 1.799407 4.671982 2.514064 1.079376 19 H 4.579508 2.171434 5.877056 4.972317 2.769918 11 12 13 14 15 11 C 0.000000 12 H 2.710848 0.000000 13 H 4.421838 2.503516 0.000000 14 H 1.080792 2.534433 4.585022 0.000000 15 O 3.303519 2.057901 3.143230 3.641902 0.000000 16 S 4.199809 3.573935 3.916925 4.833718 1.621604 17 O 5.593757 4.596386 4.333094 6.194986 2.726820 18 H 4.066507 5.595391 5.919578 5.145462 4.672542 19 H 1.082183 3.791160 5.386478 1.803748 4.168519 16 17 18 19 16 S 0.000000 17 O 1.444821 0.000000 18 H 3.956886 4.886974 0.000000 19 H 4.817676 6.234127 3.796606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005398 0.9730386 0.8710116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1143698089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 -0.000034 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232406766702E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.68D-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 -0.000239929 -0.000789116 0.000206820 2 6 -0.012231310 -0.002055853 -0.018132938 3 6 -0.001297856 0.000505831 -0.002042535 4 6 -0.000652094 0.000831168 -0.001104012 5 6 -0.011064193 0.005180624 -0.011399279 6 6 -0.000722902 0.001139912 0.000498673 7 1 0.000351849 -0.000081566 0.000841880 8 1 0.001624525 0.000621972 0.000825294 9 1 -0.000826729 -0.000190230 -0.001066030 10 6 -0.000181647 0.000224335 0.002435698 11 6 0.000454927 -0.001564745 0.002260308 12 1 -0.000193977 0.000140021 -0.000161545 13 1 0.001828236 0.000105536 0.000517768 14 1 -0.000234145 -0.000100346 -0.000088273 15 8 0.007645590 -0.014524166 0.004906516 16 16 0.013372282 0.016266985 0.018205031 17 8 0.002185576 -0.005388465 0.002747427 18 1 -0.000214936 0.000078624 -0.000156227 19 1 0.000396733 -0.000400522 0.000705424 ------------------------------------------------------------------- Cartesian Forces: Max 0.018205031 RMS 0.005785075 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 = 0.000007796 at pt 33 Maximum DWI gradient std dev = 0.006711854 at pt 36 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 = 0.30255 NET REACTION COORDINATE UP TO THIS POINT = 2.72764 # 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 -0.522977 -0.409580 1.751076 2 6 0 -0.267436 0.814286 0.967091 3 6 0 1.099971 0.923146 0.368527 4 6 0 1.611022 -0.362823 -0.173162 5 6 0 0.559663 -1.462837 -0.112125 6 6 0 -0.098438 -1.574211 1.223159 7 1 0 2.679346 2.193674 -0.299319 8 1 0 -1.104047 -0.332599 2.666141 9 1 0 -0.634569 1.739676 1.431173 10 6 0 1.730937 2.092524 0.208186 11 6 0 2.786740 -0.522940 -0.783726 12 1 0 0.863637 -2.420480 -0.573769 13 1 0 -0.276164 -2.552352 1.647407 14 1 0 3.118654 -1.460188 -1.207590 15 8 0 -0.474889 -0.953837 -1.051141 16 16 0 -1.301732 0.419555 -0.707570 17 8 0 -2.698571 0.462323 -0.332925 18 1 0 1.353381 3.031885 0.582563 19 1 0 3.509841 0.273588 -0.900621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475730 0.000000 3 C 2.514271 1.496641 0.000000 4 C 2.873817 2.492864 1.486041 0.000000 5 C 2.398536 2.652187 2.493166 1.522863 0.000000 6 C 1.347329 2.408122 2.898857 2.517821 1.492810 7 H 4.608245 3.491423 2.134171 2.773610 4.230623 8 H 1.086699 2.214054 3.422517 3.928633 3.429888 9 H 2.175796 1.098409 2.191932 3.469448 3.750206 10 C 3.704208 2.490647 1.338383 2.487677 3.757003 11 C 4.170407 3.765837 2.502807 1.334443 2.508850 12 H 3.372139 3.757299 3.481898 2.225539 1.105710 13 H 2.159430 3.434699 3.950743 3.416135 2.231951 14 H 4.808217 4.622562 3.498501 2.132417 2.783610 15 O 2.854987 2.691200 2.831732 2.339053 1.486987 16 S 2.709033 2.007503 2.679509 3.062979 2.713438 17 O 3.136316 2.779269 3.890156 4.390783 3.790920 18 H 4.090210 2.773564 2.134668 3.487340 4.616829 19 H 4.874611 4.248356 2.800024 2.130664 3.512898 6 7 8 9 10 6 C 0.000000 7 H 4.922497 0.000000 8 H 2.152917 5.430476 0.000000 9 H 3.363414 3.765999 2.457617 0.000000 10 C 4.221578 1.080404 4.467650 2.686227 0.000000 11 C 3.668379 2.761553 5.203464 4.661605 2.989859 12 H 2.206968 4.966139 4.327591 4.855029 4.661638 13 H 1.080895 5.920266 2.578859 4.312391 5.260673 14 H 4.033759 3.790601 5.840244 5.593646 4.068408 15 O 2.387262 4.518989 3.820990 3.666387 3.966344 16 S 3.025018 4.377573 3.462187 2.600393 3.582528 17 O 3.650967 5.649840 3.488381 3.000629 4.750883 18 H 4.871782 1.799582 4.658327 2.518311 1.079400 19 H 4.576514 2.176699 5.863209 4.976225 2.775335 11 12 13 14 15 11 C 0.000000 12 H 2.709809 0.000000 13 H 4.405713 2.500033 0.000000 14 H 1.080862 2.531598 4.568218 0.000000 15 O 3.300819 2.042199 3.142755 3.632412 0.000000 16 S 4.196391 3.573867 3.928096 4.829416 1.639487 17 O 5.591297 4.588887 4.344886 6.188795 2.732417 18 H 4.069157 5.595108 5.913799 5.147772 4.679480 19 H 1.082126 3.790413 5.367702 1.803673 4.172205 16 17 18 19 16 S 0.000000 17 O 1.446840 0.000000 18 H 3.941869 4.884576 0.000000 19 H 4.817656 6.237169 3.802414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044858 0.9768513 0.8721281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3373255655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 -0.000017 -0.000037 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) = -0.262025822460E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-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 0.000204978 0.000171272 -0.000404529 2 6 -0.009892268 -0.001748035 -0.014497353 3 6 -0.001819808 0.000421689 -0.002420374 4 6 -0.000966323 0.000555109 -0.001113252 5 6 -0.006256389 0.002376944 -0.006767808 6 6 0.000483805 0.001005384 0.000398789 7 1 0.000324192 -0.000084448 0.000916210 8 1 0.001379476 0.000567468 0.000533840 9 1 -0.000757543 -0.000119420 -0.000956922 10 6 -0.000404377 0.000087448 0.002722201 11 6 0.000393028 -0.001597884 0.002416292 12 1 -0.000059207 0.000045049 -0.000060195 13 1 0.001485270 0.000202489 0.000452537 14 1 -0.000190025 -0.000118704 -0.000001949 15 8 0.001728497 -0.010842550 0.000974886 16 16 0.011720155 0.015218960 0.014619914 17 8 0.002522488 -0.005811575 0.002653496 18 1 -0.000233236 0.000052232 -0.000114274 19 1 0.000337286 -0.000381426 0.000648492 ------------------------------------------------------------------- Cartesian Forces: Max 0.015218960 RMS 0.004570887 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 = 0.000005161 at pt 33 Maximum DWI gradient std dev = 0.007473650 at pt 36 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 = 0.30210 NET REACTION COORDINATE UP TO THIS POINT = 3.02974 # 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 -0.522024 -0.408868 1.749746 2 6 0 -0.282606 0.811898 0.944799 3 6 0 1.096474 0.923798 0.364013 4 6 0 1.609040 -0.362126 -0.175218 5 6 0 0.551332 -1.460228 -0.121517 6 6 0 -0.096619 -1.572172 1.223928 7 1 0 2.686404 2.192154 -0.280112 8 1 0 -1.080134 -0.321691 2.677188 9 1 0 -0.648794 1.737709 1.413051 10 6 0 1.730032 2.092569 0.213263 11 6 0 2.787362 -0.525803 -0.779299 12 1 0 0.863047 -2.420553 -0.574744 13 1 0 -0.249334 -2.550067 1.657685 14 1 0 3.115409 -1.463058 -1.206445 15 8 0 -0.475330 -0.966210 -1.051270 16 16 0 -1.294580 0.429183 -0.699317 17 8 0 -2.695147 0.454297 -0.329436 18 1 0 1.348244 3.032827 0.581124 19 1 0 3.516461 0.266317 -0.887855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481732 0.000000 3 C 2.513123 1.500565 0.000000 4 C 2.872125 2.492207 1.485629 0.000000 5 C 2.399808 2.644814 2.493291 1.525601 0.000000 6 C 1.345634 2.407550 2.897032 2.516167 1.497530 7 H 4.602135 3.495788 2.133425 2.774177 4.233624 8 H 1.085926 2.218613 3.411692 3.920397 3.433760 9 H 2.176517 1.100218 2.192918 3.468388 3.744597 10 C 3.699963 2.495191 1.337964 2.488189 3.758162 11 C 4.166747 3.766519 2.503519 1.334222 2.511107 12 H 3.371728 3.751036 3.481442 2.225589 1.106708 13 H 2.160455 3.436876 3.943668 3.405902 2.234810 14 H 4.804300 4.620583 3.498503 2.131814 2.784163 15 O 2.856309 2.680132 2.836500 2.340296 1.470555 16 S 2.701311 1.968167 2.663166 3.054809 2.703908 17 O 3.128980 2.751710 3.883001 4.383646 3.774688 18 H 4.087646 2.779291 2.135071 3.487947 4.616960 19 H 4.870542 4.253139 2.802819 2.130973 3.515710 6 7 8 9 10 6 C 0.000000 7 H 4.917062 0.000000 8 H 2.154755 5.408498 0.000000 9 H 3.360949 3.767873 2.454633 0.000000 10 C 4.217633 1.080732 4.449339 2.687793 0.000000 11 C 3.664036 2.765261 5.191001 4.662301 2.993158 12 H 2.208151 4.968752 4.330847 4.850580 4.662712 13 H 1.080622 5.904427 2.587523 4.313286 5.249601 14 H 4.029361 3.795090 5.829915 5.592485 4.071526 15 O 2.384773 4.535031 3.831788 3.662533 3.977286 16 S 3.023145 4.374018 3.465629 2.567368 3.570425 17 O 3.643057 5.655411 3.500030 2.978417 4.749808 18 H 4.868968 1.799759 4.641476 2.521427 1.079430 19 H 4.570998 2.183390 5.846706 4.980815 2.781903 11 12 13 14 15 11 C 0.000000 12 H 2.708304 0.000000 13 H 4.388400 2.497579 0.000000 14 H 1.080979 2.527643 4.550420 0.000000 15 O 3.303497 2.033087 3.146127 3.628270 0.000000 16 S 4.192928 3.576572 3.940041 4.825532 1.655948 17 O 5.587565 4.581013 4.353947 6.181259 2.732485 18 H 4.072549 5.595606 5.905924 5.150850 4.688543 19 H 1.082046 3.789184 5.347242 1.803630 4.180936 16 17 18 19 16 S 0.000000 17 O 1.448804 0.000000 18 H 3.924667 4.881286 0.000000 19 H 4.817488 6.239491 3.809546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079234 0.9807911 0.8732654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5336766592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000443 -0.000007 0.000363 Rot= 1.000000 0.000084 0.000010 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284524500539E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639791 0.000788562 -0.000824525 2 6 -0.006847690 -0.001021202 -0.010021272 3 6 -0.001980400 0.000335614 -0.002551044 4 6 -0.001206466 0.000257417 -0.001189733 5 6 -0.003325486 0.000643064 -0.003889155 6 6 0.001448711 0.000953898 0.000430809 7 1 0.000250355 -0.000067055 0.000906736 8 1 0.001026306 0.000462127 0.000252589 9 1 -0.000571227 -0.000040064 -0.000700030 10 6 -0.000536076 -0.000019872 0.002860040 11 6 0.000315196 -0.001553981 0.002478118 12 1 -0.000018062 -0.000013056 -0.000026183 13 1 0.001097533 0.000257085 0.000378460 14 1 -0.000116092 -0.000135221 0.000107485 15 8 -0.001951056 -0.007674717 -0.000859470 16 16 0.009141632 0.013160189 0.009680430 17 8 0.002607452 -0.006018721 0.002445334 18 1 -0.000224351 0.000016896 -0.000032058 19 1 0.000249929 -0.000330962 0.000553469 ------------------------------------------------------------------- Cartesian Forces: Max 0.013160189 RMS 0.003449924 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 = 0.000003185 at pt 33 Maximum DWI gradient std dev = 0.007826020 at pt 36 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 = 0.30201 NET REACTION COORDINATE UP TO THIS POINT = 3.33175 # 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 -0.519809 -0.406762 1.747425 2 6 0 -0.295718 0.810684 0.925366 3 6 0 1.091908 0.924451 0.358006 4 6 0 1.605835 -0.361797 -0.178324 5 6 0 0.544888 -1.459524 -0.129261 6 6 0 -0.092327 -1.569520 1.224965 7 1 0 2.694024 2.191093 -0.256126 8 1 0 -1.057781 -0.310446 2.685057 9 1 0 -0.661581 1.737068 1.396882 10 6 0 1.728710 2.092518 0.220296 11 6 0 2.788044 -0.529566 -0.773236 12 1 0 0.862094 -2.421631 -0.576072 13 1 0 -0.223117 -2.545768 1.669031 14 1 0 3.113300 -1.467351 -1.201704 15 8 0 -0.480639 -0.977923 -1.053087 16 16 0 -1.287412 0.440060 -0.692799 17 8 0 -2.690625 0.443167 -0.325192 18 1 0 1.341998 3.033129 0.582201 19 1 0 3.522992 0.258136 -0.873266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485993 0.000000 3 C 2.510029 1.503445 0.000000 4 C 2.868605 2.491736 1.485330 0.000000 5 C 2.400799 2.640587 2.493992 1.527422 0.000000 6 C 1.344511 2.407593 2.893774 2.512284 1.500690 7 H 4.592581 3.498573 2.132679 2.776231 4.238147 8 H 1.085286 2.221303 3.400192 3.911066 3.436469 9 H 2.176922 1.101984 2.194159 3.468095 3.742042 10 C 3.692474 2.497705 1.337484 2.489510 3.760403 11 C 4.160614 3.767109 2.504147 1.334049 2.512225 12 H 3.371645 3.747360 3.481606 2.225819 1.107208 13 H 2.160906 3.438616 3.935797 3.395219 2.236875 14 H 4.798092 4.619012 3.498490 2.131199 2.783331 15 O 2.858431 2.673498 2.843082 2.344823 1.461883 16 S 2.694627 1.933721 2.645749 3.046069 2.698763 17 O 3.119386 2.726637 3.873751 4.373683 3.758613 18 H 4.081289 2.781930 2.135259 3.489058 4.617953 19 H 4.863574 4.257103 2.805383 2.131373 3.517527 6 7 8 9 10 6 C 0.000000 7 H 4.909135 0.000000 8 H 2.156209 5.383708 0.000000 9 H 3.359633 3.768111 2.451262 0.000000 10 C 4.211421 1.080985 4.428749 2.687785 0.000000 11 C 3.656618 2.770962 5.176696 4.663363 2.997436 12 H 2.209241 4.973486 4.333357 4.848599 4.665059 13 H 1.080444 5.886748 2.593384 4.313815 5.236617 14 H 4.021841 3.801858 5.817496 5.592019 4.075763 15 O 2.385434 4.555909 3.840877 3.661457 3.991283 16 S 3.023981 4.371343 3.467838 2.537846 3.558280 17 O 3.633876 5.661667 3.506524 2.959179 4.748520 18 H 4.863621 1.799942 4.621735 2.521469 1.079476 19 H 4.562174 2.191887 5.828244 4.985123 2.789316 11 12 13 14 15 11 C 0.000000 12 H 2.707040 0.000000 13 H 4.369992 2.496713 0.000000 14 H 1.081118 2.523885 4.531642 0.000000 15 O 3.311138 2.028489 3.151885 3.630155 0.000000 16 S 4.189987 3.580961 3.952990 4.823222 1.670738 17 O 5.582362 4.570758 4.358813 6.172835 2.726420 18 H 4.076892 5.596991 5.895326 5.155011 4.699437 19 H 1.081956 3.788120 5.325268 1.803614 4.193953 16 17 18 19 16 S 0.000000 17 O 1.450569 0.000000 18 H 3.906843 4.877839 0.000000 19 H 4.817224 6.240485 3.817813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105270 0.9847204 0.8744657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7054686424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 0.000045 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300941202678E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-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 0.000964729 0.001028540 -0.000853881 2 6 -0.003814695 -0.000144988 -0.005699989 3 6 -0.001610377 0.000280107 -0.002291937 4 6 -0.001312805 0.000049845 -0.001336404 5 6 -0.002102513 -0.000002010 -0.002519053 6 6 0.001912987 0.000948558 0.000394107 7 1 0.000144969 -0.000026689 0.000780603 8 1 0.000664245 0.000323446 0.000072412 9 1 -0.000325687 0.000023550 -0.000390171 10 6 -0.000456322 -0.000043571 0.002769374 11 6 0.000235283 -0.001457711 0.002418555 12 1 -0.000054015 -0.000028855 -0.000051019 13 1 0.000761878 0.000259706 0.000278686 14 1 -0.000036141 -0.000145898 0.000205596 15 8 -0.003456591 -0.005131444 -0.000942266 16 16 0.006101659 0.010272208 0.004570509 17 8 0.002397195 -0.005921814 0.002055763 18 1 -0.000175919 -0.000016715 0.000084607 19 1 0.000162121 -0.000266266 0.000454509 ------------------------------------------------------------------- Cartesian Forces: Max 0.010272208 RMS 0.002453188 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 = 0.000002016 at pt 33 Maximum DWI gradient std dev = 0.009031719 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30173 NET REACTION COORDINATE UP TO THIS POINT = 3.63348 # 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 -0.515912 -0.403337 1.744799 2 6 0 -0.304867 0.811555 0.911064 3 6 0 1.087377 0.925197 0.351113 4 6 0 1.601199 -0.361745 -0.183127 5 6 0 0.538509 -1.459518 -0.136791 6 6 0 -0.085677 -1.565944 1.226055 7 1 0 2.701173 2.191662 -0.229920 8 1 0 -1.038409 -0.300233 2.689915 9 1 0 -0.670105 1.738278 1.385606 10 6 0 1.727610 2.092609 0.229498 11 6 0 2.788868 -0.534516 -0.765175 12 1 0 0.858690 -2.422914 -0.579329 13 1 0 -0.198036 -2.539704 1.680197 14 1 0 3.113172 -1.473557 -1.191922 15 8 0 -0.490203 -0.988477 -1.054903 16 16 0 -1.281152 0.451390 -0.689492 17 8 0 -2.685268 0.428166 -0.320462 18 1 0 1.336094 3.032366 0.588682 19 1 0 3.529238 0.249070 -0.856408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488494 0.000000 3 C 2.505574 1.504927 0.000000 4 C 2.863702 2.491381 1.485142 0.000000 5 C 2.401604 2.639518 2.495230 1.528582 0.000000 6 C 1.343820 2.408270 2.889180 2.506280 1.502758 7 H 4.580739 3.498974 2.132105 2.780651 4.244632 8 H 1.084840 2.222266 3.389785 3.902010 3.438150 9 H 2.176996 1.103361 2.195455 3.468407 3.742238 10 C 3.682292 2.497318 1.336989 2.492006 3.763739 11 C 4.151957 3.767345 2.504382 1.333862 2.512889 12 H 3.371912 3.746589 3.482508 2.226367 1.107469 13 H 2.160853 3.440046 3.927377 3.384188 2.238469 14 H 4.789567 4.618147 3.498402 2.130693 2.782515 15 O 2.860311 2.671983 2.850927 2.350904 1.457071 16 S 2.691082 1.909092 2.630072 3.037358 2.695963 17 O 3.108505 2.707388 3.864053 4.360805 3.740297 18 H 4.070699 2.780051 2.135055 3.490840 4.619467 19 H 4.853365 4.259191 2.806766 2.131604 3.518747 6 7 8 9 10 6 C 0.000000 7 H 4.899591 0.000000 8 H 2.156991 5.359053 0.000000 9 H 3.359300 3.765766 2.447938 0.000000 10 C 4.203111 1.081065 4.407970 2.685363 0.000000 11 C 3.645798 2.779610 5.161452 4.664327 3.002903 12 H 2.210348 4.981078 4.335056 4.849093 4.668958 13 H 1.080314 5.868542 2.596341 4.314020 5.222161 14 H 4.010957 3.811695 5.803531 5.592202 4.081391 15 O 2.387441 4.580258 3.846800 3.663829 4.007677 16 S 3.027890 4.370202 3.470483 2.517041 3.548351 17 O 3.622991 5.668498 3.507860 2.947532 4.748297 18 H 4.855113 1.800093 4.599963 2.516860 1.079556 19 H 4.549564 2.202689 5.808746 4.987870 2.797085 11 12 13 14 15 11 C 0.000000 12 H 2.706690 0.000000 13 H 4.349968 2.497152 0.000000 14 H 1.081242 2.521753 4.511079 0.000000 15 O 3.323000 2.025658 3.157916 3.638460 0.000000 16 S 4.188413 3.585064 3.966763 4.823685 1.682956 17 O 5.575903 4.555799 4.358579 6.164244 2.713778 18 H 4.082417 5.599307 5.881575 5.160610 4.712103 19 H 1.081887 3.787888 5.301339 1.803642 4.210324 16 17 18 19 16 S 0.000000 17 O 1.451986 0.000000 18 H 3.891676 4.876449 0.000000 19 H 4.817535 6.240144 3.826865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120885 0.9882843 0.8756597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8500545009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000432 0.000005 0.000633 Rot= 1.000000 0.000041 0.000080 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312559132655E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-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 0.001127530 0.000995536 -0.000563929 2 6 -0.001605668 0.000449150 -0.002673023 3 6 -0.000895775 0.000297873 -0.001699659 4 6 -0.001192779 0.000005294 -0.001423629 5 6 -0.001619538 -0.000009881 -0.001821634 6 6 0.001812587 0.000917088 0.000234166 7 1 0.000061311 0.000017378 0.000559183 8 1 0.000398333 0.000196828 0.000012960 9 1 -0.000126789 0.000052033 -0.000166544 10 6 -0.000132630 -0.000005615 0.002447610 11 6 0.000180420 -0.001327468 0.002213304 12 1 -0.000099928 -0.000016024 -0.000084169 13 1 0.000504676 0.000222248 0.000165635 14 1 0.000014629 -0.000143397 0.000252989 15 8 -0.003667174 -0.003049668 -0.000449939 16 16 0.003309085 0.007091270 0.000944823 17 8 0.001922902 -0.005443566 0.001480628 18 1 -0.000091993 -0.000036281 0.000198583 19 1 0.000100802 -0.000212800 0.000372647 ------------------------------------------------------------------- Cartesian Forces: Max 0.007091270 RMS 0.001698294 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 = 0.000000950 at pt 33 Maximum DWI gradient std dev = 0.009984986 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30118 NET REACTION COORDINATE UP TO THIS POINT = 3.93466 # 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 -0.510232 -0.398861 1.742802 2 6 0 -0.309567 0.814400 0.901912 3 6 0 1.084353 0.926341 0.344561 4 6 0 1.595681 -0.361525 -0.189620 5 6 0 0.531535 -1.458932 -0.144540 6 6 0 -0.077920 -1.561423 1.226681 7 1 0 2.707394 2.194243 -0.205960 8 1 0 -1.021445 -0.291661 2.693326 9 1 0 -0.673759 1.741174 1.378987 10 6 0 1.728099 2.093035 0.240372 11 6 0 2.790027 -0.540716 -0.755363 12 1 0 0.852203 -2.423315 -0.585039 13 1 0 -0.175541 -2.532700 1.689191 14 1 0 3.114767 -1.481731 -1.177624 15 8 0 -0.502791 -0.996647 -1.055949 16 16 0 -1.276831 0.461705 -0.689428 17 8 0 -2.680043 0.409674 -0.316056 18 1 0 1.333402 3.030520 0.602407 19 1 0 3.535685 0.238841 -0.837251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489753 0.000000 3 C 2.500787 1.505385 0.000000 4 C 2.858411 2.490825 1.485060 0.000000 5 C 2.402309 2.640181 2.496868 1.529294 0.000000 6 C 1.343437 2.409081 2.884091 2.499320 1.504057 7 H 4.568914 3.497627 2.131880 2.787135 4.252508 8 H 1.084587 2.222456 3.381510 3.894304 3.439151 9 H 2.176891 1.104150 2.196577 3.468750 3.743601 10 C 3.671099 2.494920 1.336578 2.495454 3.767810 11 C 4.141577 3.767013 2.504279 1.333656 2.513366 12 H 3.372460 3.747470 3.483998 2.227127 1.107656 13 H 2.160592 3.441053 3.919225 3.373597 2.239532 14 H 4.779342 4.617656 3.498348 2.130408 2.782242 15 O 2.861889 2.674031 2.859779 2.357433 1.454030 16 S 2.691466 1.895351 2.619200 3.029660 2.693685 17 O 3.098501 2.695627 3.856687 4.346556 3.719589 18 H 4.057110 2.774930 2.134498 3.493146 4.621266 19 H 4.840741 4.259333 2.806843 2.131545 3.519545 6 7 8 9 10 6 C 0.000000 7 H 4.890343 0.000000 8 H 2.157216 5.337586 0.000000 9 H 3.359370 3.761585 2.445566 0.000000 10 C 4.193993 1.080960 4.389049 2.681263 0.000000 11 C 3.632556 2.790820 5.146145 4.664793 3.009290 12 H 2.211406 4.990719 4.336149 4.850663 4.673961 13 H 1.080196 5.852085 2.597325 4.313982 5.207720 14 H 3.997535 3.823986 5.788677 5.592523 4.088094 15 O 2.389537 4.605383 3.850074 3.667943 4.025351 16 S 3.033465 4.371439 3.475027 2.505809 3.543356 17 O 3.610583 5.676379 3.507021 2.944696 4.751319 18 H 4.844325 1.800186 4.577569 2.508821 1.079692 19 H 4.534193 2.215444 5.789114 4.988801 2.804760 11 12 13 14 15 11 C 0.000000 12 H 2.707093 0.000000 13 H 4.328792 2.498069 0.000000 14 H 1.081327 2.521296 4.488796 0.000000 15 O 3.337796 2.023153 3.162648 3.651964 0.000000 16 S 4.189097 3.587063 3.979589 4.827154 1.691232 17 O 5.569372 4.535961 4.353287 6.156260 2.695478 18 H 4.088891 5.602312 5.865784 5.167416 4.726502 19 H 1.081860 3.788372 5.276129 1.803716 4.228895 16 17 18 19 16 S 0.000000 17 O 1.452968 0.000000 18 H 3.883422 4.880589 0.000000 19 H 4.819941 6.239880 3.836162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129951 0.9909156 0.8765763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9578413189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000444 0.000009 0.000738 Rot= 1.000000 -0.000001 0.000102 0.000017 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) = -0.320880874033E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-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 0.001122413 0.000871055 -0.000258716 2 6 -0.000499978 0.000614585 -0.001256619 3 6 -0.000274944 0.000363647 -0.001094364 4 6 -0.000855432 0.000073693 -0.001300549 5 6 -0.001279939 0.000187068 -0.001361277 6 6 0.001363075 0.000824527 0.000032113 7 1 0.000045580 0.000032481 0.000345719 8 1 0.000262445 0.000123369 0.000014099 9 1 -0.000029704 0.000054169 -0.000075101 10 6 0.000285777 0.000010203 0.002007983 11 6 0.000150431 -0.001161039 0.001889558 12 1 -0.000110305 0.000006263 -0.000091212 13 1 0.000316366 0.000164305 0.000075839 14 1 0.000020781 -0.000125398 0.000239663 15 8 -0.003142599 -0.001542788 -0.000154124 16 16 0.001269074 0.004360988 -0.000450762 17 8 0.001288500 -0.004631435 0.000885111 18 1 -0.000001603 -0.000043730 0.000247484 19 1 0.000070063 -0.000181963 0.000305155 ------------------------------------------------------------------- Cartesian Forces: Max 0.004631435 RMS 0.001191267 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 = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010279334 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30161 NET REACTION COORDINATE UP TO THIS POINT = 4.23627 # 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 -0.503036 -0.393446 1.741581 2 6 0 -0.311219 0.818485 0.895421 3 6 0 1.083325 0.928215 0.338882 4 6 0 1.590328 -0.360706 -0.196885 5 6 0 0.524291 -1.457027 -0.152488 6 6 0 -0.070577 -1.556108 1.226359 7 1 0 2.714317 2.197148 -0.185420 8 1 0 -1.004571 -0.283595 2.696781 9 1 0 -0.674371 1.745304 1.374046 10 6 0 1.731528 2.093556 0.252250 11 6 0 2.791707 -0.548009 -0.744367 12 1 0 0.843938 -2.422207 -0.592411 13 1 0 -0.156825 -2.525404 1.694995 14 1 0 3.116732 -1.491554 -1.160864 15 8 0 -0.516311 -1.001870 -1.056738 16 16 0 -1.275065 0.470028 -0.690859 17 8 0 -2.676229 0.388820 -0.312560 18 1 0 1.336221 3.028081 0.621678 19 1 0 3.543221 0.226894 -0.816273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490488 0.000000 3 C 2.496175 1.505499 0.000000 4 C 2.853225 2.489880 1.485065 0.000000 5 C 2.402936 2.640860 2.498668 1.529812 0.000000 6 C 1.343227 2.409589 2.879404 2.492632 1.504960 7 H 4.558055 3.496111 2.131951 2.793940 4.260316 8 H 1.084441 2.222660 3.374535 3.887513 3.439869 9 H 2.176853 1.104516 2.197428 3.468712 3.744599 10 C 3.660132 2.492447 1.336298 2.499013 3.771986 11 C 4.130273 3.766213 2.504244 1.333466 2.513526 12 H 3.373089 3.748349 3.485677 2.227852 1.107827 13 H 2.160389 3.441620 3.912097 3.364175 2.240211 14 H 4.767887 4.616864 3.498467 2.130254 2.781863 15 O 2.863729 2.677066 2.869115 2.363972 1.451788 16 S 2.694138 1.888573 2.613868 3.024005 2.690923 17 O 3.090988 2.690187 3.853514 4.333437 3.698121 18 H 4.042758 2.769713 2.133862 3.495497 4.623284 19 H 4.826969 4.258706 2.806657 2.131362 3.519962 6 7 8 9 10 6 C 0.000000 7 H 4.882180 0.000000 8 H 2.157261 5.318956 0.000000 9 H 3.359419 3.757566 2.444400 0.000000 10 C 4.185274 1.080814 4.371822 2.677323 0.000000 11 C 3.618383 2.802552 5.130609 4.664832 3.015807 12 H 2.212327 5.000240 4.336985 4.851841 4.679037 13 H 1.080090 5.837972 2.597683 4.313909 5.194438 14 H 3.982705 3.836659 5.772845 5.592448 4.094960 15 O 2.391316 4.629240 3.852691 3.671602 4.043253 16 S 3.038378 4.376481 3.480980 2.500199 3.544701 17 O 3.597282 5.687196 3.507523 2.948241 4.759565 18 H 4.833168 1.800280 4.555498 2.500810 1.079853 19 H 4.517850 2.228668 5.769277 4.989103 2.812188 11 12 13 14 15 11 C 0.000000 12 H 2.707308 0.000000 13 H 4.307485 2.498881 0.000000 14 H 1.081383 2.520882 4.465529 0.000000 15 O 3.353588 2.020701 3.165821 3.667374 0.000000 16 S 4.192601 3.586766 3.989407 4.832866 1.695895 17 O 5.564390 4.513509 4.344005 6.149294 2.674522 18 H 4.095478 5.605533 5.849991 5.174436 4.742306 19 H 1.081858 3.788664 5.250900 1.803801 4.248233 16 17 18 19 16 S 0.000000 17 O 1.453603 0.000000 18 H 3.883968 4.892673 0.000000 19 H 4.826047 6.241915 3.845154 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142561 0.9922724 0.8768958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0276018408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000497 0.000007 0.000770 Rot= 1.000000 -0.000026 0.000111 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326941056810E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000980418 0.000757658 -0.000117325 2 6 -0.000088095 0.000577694 -0.000746317 3 6 0.000064228 0.000405311 -0.000693561 4 6 -0.000460169 0.000133481 -0.001003359 5 6 -0.000925032 0.000317099 -0.001007864 6 6 0.000868270 0.000703260 -0.000129516 7 1 0.000063738 0.000012826 0.000218859 8 1 0.000199177 0.000091342 0.000013131 9 1 0.000002096 0.000050997 -0.000051835 10 6 0.000614655 -0.000046339 0.001564332 11 6 0.000124668 -0.000955126 0.001519264 12 1 -0.000089525 0.000021088 -0.000076253 13 1 0.000185101 0.000113135 0.000021964 14 1 0.000006913 -0.000100638 0.000194533 15 8 -0.002236624 -0.000618554 -0.000146916 16 16 -0.000079428 0.002413161 -0.000488285 17 8 0.000655964 -0.003666515 0.000471275 18 1 0.000064555 -0.000048809 0.000217233 19 1 0.000049089 -0.000161071 0.000240640 ------------------------------------------------------------------- Cartesian Forces: Max 0.003666515 RMS 0.000833082 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012479173 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30204 NET REACTION COORDINATE UP TO THIS POINT = 4.53831 # 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 -0.494928 -0.386922 1.740499 2 6 0 -0.311283 0.823546 0.889420 3 6 0 1.083970 0.930828 0.333796 4 6 0 1.586019 -0.359320 -0.203834 5 6 0 0.517489 -1.453848 -0.160490 6 6 0 -0.064529 -1.550006 1.224818 7 1 0 2.724351 2.197816 -0.165979 8 1 0 -0.986822 -0.274733 2.700301 9 1 0 -0.673401 1.750698 1.368546 10 6 0 1.738669 2.093520 0.264731 11 6 0 2.794056 -0.556125 -0.732634 12 1 0 0.835556 -2.419762 -0.600335 13 1 0 -0.142352 -2.517816 1.697787 14 1 0 3.118321 -1.502614 -1.143119 15 8 0 -0.528446 -1.004125 -1.058289 16 16 0 -1.276320 0.476077 -0.692185 17 8 0 -2.674847 0.366596 -0.309630 18 1 0 1.345215 3.025461 0.642902 19 1 0 3.552115 0.213238 -0.794429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491071 0.000000 3 C 2.491626 1.505642 0.000000 4 C 2.848075 2.488801 1.485120 0.000000 5 C 2.403556 2.641155 2.500380 1.530237 0.000000 6 C 1.343107 2.409798 2.875328 2.486581 1.505679 7 H 4.547448 3.495362 2.132107 2.799317 4.266722 8 H 1.084327 2.223029 3.367774 3.880807 3.440551 9 H 2.177067 1.104673 2.198010 3.468362 3.745035 10 C 3.649581 2.491059 1.336134 2.501856 3.775701 11 C 4.118547 3.765326 2.504535 1.333310 2.513168 12 H 3.373742 3.748821 3.487229 2.228414 1.107980 13 H 2.160288 3.441903 3.906083 3.355970 2.240672 14 H 4.755585 4.615671 3.498786 2.130100 2.780695 15 O 2.866230 2.679759 2.877817 2.369985 1.449922 16 S 2.696905 1.885075 2.613504 3.021483 2.687948 17 O 3.085915 2.689417 3.855005 4.323555 3.677944 18 H 4.029293 2.766439 2.133373 3.497383 4.625449 19 H 4.812963 4.258365 2.807057 2.131235 3.519945 6 7 8 9 10 6 C 0.000000 7 H 4.874252 0.000000 8 H 2.157312 5.301119 0.000000 9 H 3.359469 3.754917 2.444213 0.000000 10 C 4.177150 1.080720 4.355334 2.674700 0.000000 11 C 3.604293 2.812498 5.114612 4.664724 3.021456 12 H 2.213100 5.007818 4.337789 4.852441 4.683340 13 H 1.080006 5.824843 2.597996 4.314004 5.182308 14 H 3.967355 3.847492 5.756020 5.591928 4.100934 15 O 2.392861 4.650734 3.856049 3.674179 4.060246 16 S 3.041110 4.387100 3.486615 2.496955 3.552742 17 O 3.583526 5.703099 3.510046 2.955977 4.774022 18 H 4.822956 1.800361 4.534596 2.495274 1.079969 19 H 4.501834 2.240244 5.749192 4.989713 2.818842 11 12 13 14 15 11 C 0.000000 12 H 2.706727 0.000000 13 H 4.286919 2.499457 0.000000 14 H 1.081428 2.519284 4.442227 0.000000 15 O 3.368349 2.018478 3.168009 3.681657 0.000000 16 S 4.199410 3.585296 3.995153 4.840603 1.698336 17 O 5.562307 4.491240 4.331638 6.144058 2.654507 18 H 4.101097 5.608551 5.835543 5.180467 4.758384 19 H 1.081847 3.788147 5.226748 1.803860 4.266448 16 17 18 19 16 S 0.000000 17 O 1.454033 0.000000 18 H 3.892847 4.913021 0.000000 19 H 4.836665 6.247689 3.852911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168152 0.9922146 0.8763749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0618300156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 0.000117 0.000098 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) = -0.331314983659E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-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 0.000738802 0.000652271 -0.000107965 2 6 0.000032593 0.000500315 -0.000556548 3 6 0.000208088 0.000388749 -0.000461744 4 6 -0.000131765 0.000127283 -0.000673771 5 6 -0.000583115 0.000328813 -0.000708796 6 6 0.000477105 0.000585177 -0.000207807 7 1 0.000075165 -0.000019355 0.000157073 8 1 0.000149422 0.000073525 -0.000000955 9 1 0.000011078 0.000047190 -0.000047132 10 6 0.000759968 -0.000157764 0.001161978 11 6 0.000105413 -0.000726286 0.001157221 12 1 -0.000060702 0.000023748 -0.000054572 13 1 0.000098213 0.000077630 -0.000002886 14 1 -0.000002289 -0.000074108 0.000146405 15 8 -0.001296276 -0.000078776 -0.000256782 16 16 -0.000890467 0.001163265 -0.000196966 17 8 0.000188167 -0.002728128 0.000321826 18 1 0.000092972 -0.000048343 0.000154254 19 1 0.000027627 -0.000135207 0.000177169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728128 RMS 0.000585655 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017192493 at pt 36 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 = 0.30186 NET REACTION COORDINATE UP TO THIS POINT = 4.84017 # 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 -0.487181 -0.379243 1.738732 2 6 0 -0.310631 0.829503 0.882782 3 6 0 1.085881 0.933730 0.329044 4 6 0 1.583407 -0.357829 -0.209601 5 6 0 0.511860 -1.449859 -0.168084 6 6 0 -0.060311 -1.543152 1.222136 7 1 0 2.738426 2.194578 -0.145941 8 1 0 -0.969972 -0.264593 2.702728 9 1 0 -0.671434 1.757484 1.361434 10 6 0 1.749328 2.092255 0.277278 11 6 0 2.797248 -0.564528 -0.720732 12 1 0 0.828049 -2.416595 -0.607775 13 1 0 -0.132459 -2.509768 1.698305 14 1 0 3.119946 -1.514124 -1.125333 15 8 0 -0.537176 -1.003256 -1.061395 16 16 0 -1.280794 0.479824 -0.692869 17 8 0 -2.676124 0.344059 -0.305847 18 1 0 1.359523 3.022688 0.662980 19 1 0 3.561854 0.198970 -0.773230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491605 0.000000 3 C 2.487095 1.505900 0.000000 4 C 2.843201 2.488059 1.485192 0.000000 5 C 2.404215 2.641269 2.501626 1.530512 0.000000 6 C 1.343046 2.409837 2.871639 2.481264 1.506253 7 H 4.536638 3.495490 2.132195 2.802303 4.270833 8 H 1.084214 2.223506 3.361084 3.874286 3.441256 9 H 2.177592 1.104733 2.198308 3.467998 3.745219 10 C 3.639522 2.490905 1.336047 2.503496 3.778392 11 C 4.107404 3.764770 2.505111 1.333188 2.512416 12 H 3.374423 3.749067 3.488379 2.228818 1.108098 13 H 2.160231 3.442028 3.900885 3.348902 2.240974 14 H 4.743647 4.614539 3.499232 2.129915 2.778951 15 O 2.869251 2.681446 2.884362 2.374658 1.448425 16 S 2.698240 1.883127 2.617534 3.023054 2.685644 17 O 3.081386 2.691478 3.860503 4.318046 3.660651 18 H 4.017548 2.765464 2.133106 3.498488 4.627406 19 H 4.799892 4.258648 2.808082 2.131187 3.519560 6 7 8 9 10 6 C 0.000000 7 H 4.865716 0.000000 8 H 2.157393 5.283432 0.000000 9 H 3.359624 3.753715 2.444789 0.000000 10 C 4.169380 1.080694 4.339600 2.673491 0.000000 11 C 3.591391 2.818955 5.099214 4.664645 3.025336 12 H 2.213744 5.012559 4.338597 4.852749 4.686342 13 H 1.079949 5.811549 2.598288 4.314327 5.170982 14 H 3.952909 3.854768 5.739583 5.591243 4.105105 15 O 2.394453 4.668379 3.860254 3.675569 4.074596 16 S 3.041259 4.403821 3.490107 2.494773 3.566897 17 O 3.569142 5.724277 3.511829 2.965869 4.793835 18 H 4.814092 1.800415 4.515898 2.492662 1.080009 19 H 4.487377 2.248105 5.730150 4.990640 2.823711 11 12 13 14 15 11 C 0.000000 12 H 2.705672 0.000000 13 H 4.268359 2.499853 0.000000 14 H 1.081466 2.516965 4.420677 0.000000 15 O 3.380372 2.016714 3.170067 3.693185 0.000000 16 S 4.209736 3.583811 3.996755 4.850708 1.699501 17 O 5.563764 4.471197 4.316386 6.141566 2.638411 18 H 4.104855 5.610979 5.822885 5.184575 4.772752 19 H 1.081807 3.787116 5.205161 1.803871 4.281405 16 17 18 19 16 S 0.000000 17 O 1.454361 0.000000 18 H 3.908421 4.939649 0.000000 19 H 4.851451 6.257146 3.858283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212378 0.9907774 0.8749764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0679621628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000656 -0.000009 0.000693 Rot= 1.000000 -0.000020 0.000125 0.000139 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) = -0.334455490603E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-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 0.000455302 0.000539825 -0.000147372 2 6 0.000053301 0.000412333 -0.000464309 3 6 0.000255128 0.000328782 -0.000315583 4 6 0.000074427 0.000077275 -0.000403336 5 6 -0.000319469 0.000277526 -0.000463498 6 6 0.000204701 0.000473129 -0.000211205 7 1 0.000065080 -0.000042258 0.000120144 8 1 0.000096659 0.000059020 -0.000015544 9 1 0.000012936 0.000041103 -0.000045743 10 6 0.000721114 -0.000254750 0.000819144 11 6 0.000101301 -0.000512262 0.000837614 12 1 -0.000038332 0.000019578 -0.000035109 13 1 0.000043701 0.000053814 -0.000009720 14 1 -0.000002824 -0.000049195 0.000105507 15 8 -0.000577868 0.000215587 -0.000349486 16 16 -0.001215518 0.000449341 -0.000024432 17 8 -0.000032133 -0.001944602 0.000383106 18 1 0.000090133 -0.000041958 0.000097906 19 1 0.000012361 -0.000102290 0.000121916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944602 RMS 0.000429322 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022958856 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30167 NET REACTION COORDINATE UP TO THIS POINT = 5.14184 # 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 -0.481382 -0.370720 1.735707 2 6 0 -0.309714 0.836064 0.875142 3 6 0 1.088700 0.936349 0.324646 4 6 0 1.582706 -0.356741 -0.213726 5 6 0 0.507696 -1.445578 -0.174770 6 6 0 -0.058412 -1.535805 1.218606 7 1 0 2.755263 2.187732 -0.125654 8 1 0 -0.957001 -0.253412 2.702816 9 1 0 -0.668816 1.765433 1.352424 10 6 0 1.762139 2.089648 0.289107 11 6 0 2.801305 -0.572594 -0.709286 12 1 0 0.821668 -2.413331 -0.613982 13 1 0 -0.127495 -2.501367 1.697294 14 1 0 3.122257 -1.525123 -1.108398 15 8 0 -0.541622 -0.999427 -1.066331 16 16 0 -1.287811 0.481569 -0.693185 17 8 0 -2.679045 0.322148 -0.299304 18 1 0 1.376802 3.019709 0.680120 19 1 0 3.571697 0.185491 -0.753920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492103 0.000000 3 C 2.482878 1.506209 0.000000 4 C 2.839180 2.487905 1.485250 0.000000 5 C 2.404894 2.641281 2.502111 1.530597 0.000000 6 C 1.343027 2.409748 2.868201 2.476900 1.506690 7 H 4.526170 3.496096 2.132173 2.803032 4.272577 8 H 1.084100 2.224035 3.355013 3.868721 3.441961 9 H 2.178345 1.104753 2.198310 3.467823 3.745276 10 C 3.630351 2.491482 1.335994 2.503968 3.779765 11 C 4.098143 3.764727 2.505781 1.333100 2.511663 12 H 3.375091 3.749144 3.488937 2.229113 1.108166 13 H 2.160178 3.442032 3.896304 3.343083 2.241156 14 H 4.733687 4.613898 3.499688 2.129735 2.777394 15 O 2.872337 2.681814 2.887905 2.377551 1.447412 16 S 2.697451 1.882017 2.624997 3.028615 2.684492 17 O 3.074258 2.693912 3.868134 4.316334 3.646325 18 H 4.007758 2.765985 2.133015 3.498824 4.628711 19 H 4.789056 4.259394 2.809335 2.131176 3.519076 6 7 8 9 10 6 C 0.000000 7 H 4.856803 0.000000 8 H 2.157515 5.266909 0.000000 9 H 3.359862 3.753314 2.445883 0.000000 10 C 4.162005 1.080714 4.325464 2.673069 0.000000 11 C 3.580855 2.821727 5.086175 4.664628 3.027240 12 H 2.214265 5.014682 4.339362 4.852871 4.687949 13 H 1.079919 5.798369 2.598549 4.314805 5.160536 14 H 3.941030 3.858207 5.725639 5.590674 4.107250 15 O 2.396275 4.681058 3.864654 3.675732 4.084961 16 S 3.039106 4.424876 3.490338 2.493186 3.585109 17 O 3.552993 5.748241 3.508480 2.975282 4.816057 18 H 4.806508 1.800448 4.500140 2.491938 1.079995 19 H 4.475646 2.251721 5.714084 4.991477 2.826343 11 12 13 14 15 11 C 0.000000 12 H 2.704876 0.000000 13 H 4.253194 2.500132 0.000000 14 H 1.081487 2.515168 4.402936 0.000000 15 O 3.388927 2.015516 3.172531 3.701639 0.000000 16 S 4.222841 3.582823 3.994826 4.862912 1.699819 17 O 5.568024 4.453859 4.297563 6.141836 2.627446 18 H 4.106616 5.612557 5.812042 5.186608 4.783711 19 H 1.081753 3.786306 5.187647 1.803844 4.291971 16 17 18 19 16 S 0.000000 17 O 1.454679 0.000000 18 H 3.927885 4.968501 0.000000 19 H 4.868897 6.268742 3.860935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274631 0.9883860 0.8729826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0630183820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000650 -0.000003 0.000585 Rot= 1.000000 -0.000001 0.000135 0.000164 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) = -0.336739381910E-01 A.U. after 13 cycles NFock= 12 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=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-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 0.000211953 0.000422819 -0.000177112 2 6 0.000048321 0.000325321 -0.000390129 3 6 0.000248767 0.000256536 -0.000212752 4 6 0.000154036 0.000027501 -0.000215797 5 6 -0.000159732 0.000212097 -0.000291473 6 6 0.000026463 0.000364840 -0.000185087 7 1 0.000040173 -0.000048154 0.000091169 8 1 0.000049226 0.000045756 -0.000020490 9 1 0.000012228 0.000032718 -0.000042588 10 6 0.000572823 -0.000278064 0.000543052 11 6 0.000098352 -0.000346441 0.000585139 12 1 -0.000024228 0.000014438 -0.000020934 13 1 0.000010459 0.000037089 -0.000009930 14 1 -0.000000449 -0.000030701 0.000073496 15 8 -0.000158919 0.000329547 -0.000376985 16 16 -0.001163124 0.000099569 0.000013939 17 8 -0.000043897 -0.001361801 0.000497933 18 1 0.000071546 -0.000032641 0.000057898 19 1 0.000006003 -0.000070429 0.000080651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361801 RMS 0.000325768 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027841139 at pt 48 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 = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 5.44371 # 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 -0.478338 -0.361872 1.731375 2 6 0 -0.308672 0.842880 0.866777 3 6 0 1.092076 0.938478 0.320694 4 6 0 1.583505 -0.356240 -0.216220 5 6 0 0.504706 -1.441355 -0.180469 6 6 0 -0.059125 -1.528375 1.214389 7 1 0 2.772640 2.179022 -0.106504 8 1 0 -0.949449 -0.241830 2.700240 9 1 0 -0.665827 1.774053 1.342011 10 6 0 1.775341 2.086287 0.299446 11 6 0 2.805926 -0.580058 -0.698519 12 1 0 0.816254 -2.410298 -0.618831 13 1 0 -0.127642 -2.493013 1.695001 14 1 0 3.125278 -1.535173 -1.092713 15 8 0 -0.542336 -0.993382 -1.072919 16 16 0 -1.296028 0.481918 -0.693492 17 8 0 -2.681996 0.301200 -0.289001 18 1 0 1.394370 3.016768 0.693623 19 1 0 3.581147 0.173372 -0.736676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492562 0.000000 3 C 2.479340 1.506466 0.000000 4 C 2.836257 2.488193 1.485285 0.000000 5 C 2.405578 2.641219 2.501953 1.530543 0.000000 6 C 1.343035 2.409556 2.865191 2.473617 1.507020 7 H 4.516946 3.496718 2.132076 2.802433 4.272719 8 H 1.084000 2.224585 3.350103 3.864542 3.442661 9 H 2.179205 1.104758 2.198067 3.467813 3.745256 10 C 3.622564 2.492195 1.335953 2.503727 3.780091 11 C 4.091256 3.765053 2.506397 1.333049 2.511139 12 H 3.375719 3.749087 3.488994 2.229333 1.108185 13 H 2.160109 3.441934 3.892500 3.338651 2.241258 14 H 4.726325 4.613756 3.500083 2.129598 2.776399 15 O 2.875233 2.681208 2.888865 2.378883 1.446874 16 S 2.694546 1.881384 2.634400 3.036776 2.684179 17 O 3.062302 2.694793 3.875754 4.316483 3.633641 18 H 3.999897 2.766970 2.133014 3.498680 4.629298 19 H 4.780918 4.260281 2.810498 2.131182 3.518693 6 7 8 9 10 6 C 0.000000 7 H 4.848551 0.000000 8 H 2.157691 5.252836 0.000000 9 H 3.360120 3.753033 2.447246 0.000000 10 C 4.155499 1.080741 4.313748 2.672776 0.000000 11 C 3.573099 2.822076 5.076298 4.664619 3.027778 12 H 2.214672 5.015156 4.340068 4.852861 4.688535 13 H 1.079911 5.786620 2.598788 4.315333 5.151593 14 H 3.932326 3.859042 5.715123 5.590290 4.107970 15 O 2.398227 4.689049 3.868760 3.675029 4.091378 16 S 3.034999 4.447334 3.487312 2.491995 3.604613 17 O 3.533692 5.771705 3.497451 2.982354 4.837423 18 H 4.800226 1.800458 4.487590 2.491819 1.079957 19 H 4.467011 2.252429 5.701850 4.991985 2.827319 11 12 13 14 15 11 C 0.000000 12 H 2.704611 0.000000 13 H 4.241952 2.500319 0.000000 14 H 1.081489 2.514359 4.389795 0.000000 15 O 3.394388 2.014849 3.175255 3.707469 0.000000 16 S 4.237198 3.582210 3.990017 4.876062 1.699567 17 O 5.573294 4.438329 4.274180 6.143505 2.620804 18 H 4.107031 5.613359 5.803186 5.187215 4.790908 19 H 1.081703 3.786010 5.174726 1.803803 4.298545 16 17 18 19 16 S 0.000000 17 O 1.455053 0.000000 18 H 3.948138 4.995660 0.000000 19 H 4.887117 6.280424 3.861690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348680 0.9857341 0.8708331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0658942416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 0.000144 0.000173 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) = -0.338414649443E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060043 0.000307703 -0.000172223 2 6 0.000039801 0.000244322 -0.000304962 3 6 0.000207767 0.000187110 -0.000138443 4 6 0.000153329 -0.000002480 -0.000102142 5 6 -0.000081450 0.000153797 -0.000186408 6 6 -0.000072553 0.000263992 -0.000155922 7 1 0.000016235 -0.000041286 0.000064689 8 1 0.000017878 0.000033152 -0.000018148 9 1 0.000010683 0.000023404 -0.000035650 10 6 0.000399451 -0.000232440 0.000328041 11 6 0.000080737 -0.000232130 0.000405785 12 1 -0.000015899 0.000010762 -0.000012269 13 1 -0.000007826 0.000024837 -0.000009579 14 1 0.000000579 -0.000018991 0.000050454 15 8 0.000026688 0.000329973 -0.000342536 16 16 -0.000931463 -0.000040187 0.000020574 17 8 0.000042965 -0.000942420 0.000524360 18 1 0.000049911 -0.000022353 0.000031131 19 1 0.000003125 -0.000046765 0.000053248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942420 RMS 0.000244542 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 = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.032067772 at pt 72 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 = 0.30230 NET REACTION COORDINATE UP TO THIS POINT = 5.74601 # 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 -0.477693 -0.353210 1.726123 2 6 0 -0.307473 0.849675 0.858312 3 6 0 1.095687 0.940222 0.317152 4 6 0 1.585163 -0.356246 -0.217360 5 6 0 0.502341 -1.437304 -0.185531 6 6 0 -0.062243 -1.521243 1.209490 7 1 0 2.788866 2.170103 -0.089980 8 1 0 -0.946565 -0.230573 2.695662 9 1 0 -0.662569 1.782826 1.331196 10 6 0 1.787701 2.082901 0.307641 11 6 0 2.810782 -0.587120 -0.688014 12 1 0 0.811430 -2.407493 -0.622836 13 1 0 -0.132393 -2.485168 1.691315 14 1 0 3.128691 -1.544531 -1.077765 15 8 0 -0.540514 -0.985843 -1.080789 16 16 0 -1.304356 0.481568 -0.693786 17 8 0 -2.683920 0.280989 -0.275446 18 1 0 1.410544 3.014278 0.703244 19 1 0 3.590161 0.162222 -0.720548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492985 0.000000 3 C 2.476629 1.506622 0.000000 4 C 2.834168 2.488652 1.485302 0.000000 5 C 2.406272 2.641151 2.501476 1.530426 0.000000 6 C 1.343059 2.409298 2.862845 2.471248 1.507277 7 H 4.509518 3.497157 2.131952 2.801351 4.272086 8 H 1.083922 2.225136 3.346470 3.861494 3.443370 9 H 2.180092 1.104755 2.197665 3.467846 3.745226 10 C 3.616455 2.492758 1.335923 2.503215 3.779843 11 C 4.086178 3.765504 2.506928 1.333027 2.510818 12 H 3.376318 3.748985 3.488779 2.229503 1.108169 13 H 2.160020 3.441762 3.889705 3.335468 2.241307 14 H 4.720915 4.613874 3.500414 2.129506 2.775841 15 O 2.878008 2.680214 2.888100 2.379160 1.446669 16 S 2.690016 1.881033 2.644346 3.046019 2.684129 17 O 3.045640 2.693753 3.882162 4.316770 3.621170 18 H 3.993958 2.767875 2.133051 3.498348 4.629399 19 H 4.774862 4.261096 2.811496 2.131203 3.518432 6 7 8 9 10 6 C 0.000000 7 H 4.841847 0.000000 8 H 2.157907 5.241802 0.000000 9 H 3.360369 3.752616 2.448713 0.000000 10 C 4.150359 1.080757 4.304767 2.672366 0.000000 11 C 3.567546 2.821419 5.068930 4.664550 3.027712 12 H 2.214986 5.014835 4.340732 4.852802 4.688553 13 H 1.079920 5.777397 2.598997 4.315848 5.144762 14 H 3.926084 3.858718 5.707271 5.589995 4.108024 15 O 2.400162 4.693236 3.872582 3.673976 4.094571 16 S 3.029283 4.468802 3.481884 2.491128 3.623250 17 O 3.510878 5.792627 3.479594 2.987084 4.856158 18 H 4.795450 1.800446 4.478253 2.491705 1.079913 19 H 4.460848 2.251949 5.692685 4.992167 2.827550 11 12 13 14 15 11 C 0.000000 12 H 2.704702 0.000000 13 H 4.233920 2.500427 0.000000 14 H 1.081483 2.514231 4.380328 0.000000 15 O 3.397711 2.014588 3.177909 3.711496 0.000000 16 S 4.251645 3.581655 3.982929 4.889214 1.698976 17 O 5.578134 4.423357 4.246182 6.145134 2.616797 18 H 4.106864 5.613646 5.796623 5.187172 4.794827 19 H 1.081667 3.786070 5.165576 1.803764 4.302360 16 17 18 19 16 S 0.000000 17 O 1.455485 0.000000 18 H 3.966988 5.019296 0.000000 19 H 4.904996 6.290970 3.861624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427747 0.9833395 0.8688322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0863980903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 0.000149 0.000172 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) = -0.339608558813E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-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 -0.000003765 0.000197540 -0.000135201 2 6 0.000029651 0.000165719 -0.000208622 3 6 0.000149403 0.000123830 -0.000086616 4 6 0.000126135 -0.000017197 -0.000042884 5 6 -0.000046080 0.000106517 -0.000123172 6 6 -0.000100435 0.000172555 -0.000123696 7 1 0.000000308 -0.000029178 0.000039910 8 1 0.000003526 0.000021137 -0.000013546 9 1 0.000008683 0.000014291 -0.000025602 10 6 0.000242800 -0.000158506 0.000162234 11 6 0.000049253 -0.000152249 0.000285681 12 1 -0.000010991 0.000008445 -0.000007882 13 1 -0.000013837 0.000016087 -0.000009496 14 1 -0.000000165 -0.000011080 0.000034907 15 8 0.000076364 0.000275166 -0.000264041 16 16 -0.000674791 -0.000069341 0.000043687 17 8 0.000133666 -0.000618935 0.000425211 18 1 0.000030864 -0.000013202 0.000013005 19 1 -0.000000588 -0.000031599 0.000036125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674791 RMS 0.000172629 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038764414 at pt 96 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 6.04869 # 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 -0.478431 -0.345303 1.720461 2 6 0 -0.306045 0.856145 0.850424 3 6 0 1.099238 0.941705 0.313765 4 6 0 1.587255 -0.356698 -0.217401 5 6 0 0.500148 -1.433389 -0.190549 6 6 0 -0.067075 -1.514804 1.203784 7 1 0 2.802816 2.161990 -0.077887 8 1 0 -0.946354 -0.220492 2.690111 9 1 0 -0.658913 1.791186 1.321198 10 6 0 1.798450 2.080011 0.312721 11 6 0 2.815948 -0.594296 -0.676554 12 1 0 0.806710 -2.404701 -0.627043 13 1 0 -0.140446 -2.478335 1.685957 14 1 0 3.132584 -1.553885 -1.061933 15 8 0 -0.537242 -0.977013 -1.089617 16 16 0 -1.312355 0.481228 -0.693733 17 8 0 -2.684634 0.261194 -0.259921 18 1 0 1.424441 3.012646 0.708234 19 1 0 3.599233 0.151150 -0.703414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493372 0.000000 3 C 2.474717 1.506699 0.000000 4 C 2.832402 2.489141 1.485311 0.000000 5 C 2.406971 2.641124 2.500862 1.530289 0.000000 6 C 1.343094 2.409018 2.861268 2.469369 1.507493 7 H 4.504127 3.497429 2.131822 2.800150 4.271033 8 H 1.083859 2.225666 3.343975 3.858932 3.444081 9 H 2.180957 1.104738 2.197188 3.467848 3.745222 10 C 3.612211 2.493165 1.335904 2.502636 3.779266 11 C 4.081741 3.765937 2.507414 1.333027 2.510618 12 H 3.376904 3.748899 3.488427 2.229657 1.108131 13 H 2.159919 3.441554 3.887982 3.333027 2.241327 14 H 4.716123 4.614057 3.500716 2.129444 2.775527 15 O 2.880808 2.679118 2.886005 2.378873 1.446645 16 S 2.684571 1.880863 2.653840 3.055609 2.684049 17 O 3.026067 2.691564 3.887144 4.316553 3.608221 18 H 3.990157 2.768628 2.133110 3.497969 4.629185 19 H 4.769590 4.261764 2.812403 2.131238 3.518256 6 7 8 9 10 6 C 0.000000 7 H 4.837124 0.000000 8 H 2.158134 5.233957 0.000000 9 H 3.360600 3.752133 2.450183 0.000000 10 C 4.146911 1.080762 4.298633 2.671905 0.000000 11 C 3.562980 2.820583 5.062517 4.664354 3.027522 12 H 2.215253 5.014048 4.341372 4.852748 4.688213 13 H 1.079939 5.771183 2.599168 4.316327 5.140391 14 H 3.920819 3.858085 5.700308 5.589657 4.107894 15 O 2.402075 4.693924 3.876343 3.672840 4.094802 16 S 3.022488 4.487634 3.475165 2.490567 3.639528 17 O 3.485429 5.810186 3.457792 2.990711 4.871761 18 H 4.792493 1.800422 4.472324 2.491597 1.079870 19 H 4.455853 2.251453 5.684760 4.992052 2.827695 11 12 13 14 15 11 C 0.000000 12 H 2.705005 0.000000 13 H 4.227449 2.500499 0.000000 14 H 1.081474 2.514499 4.372440 0.000000 15 O 3.400143 2.014566 3.180444 3.714993 0.000000 16 S 4.266137 3.580987 3.974331 4.902523 1.698231 17 O 5.582280 4.408090 4.214778 6.146362 2.613970 18 H 4.106575 5.613573 5.792728 5.186950 4.795607 19 H 1.081641 3.786343 5.158342 1.803730 4.304920 16 17 18 19 16 S 0.000000 17 O 1.455939 0.000000 18 H 3.982919 5.039078 0.000000 19 H 4.922676 6.300459 3.861429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6507997 0.9813904 0.8670521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1243641505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000348 0.000007 0.000235 Rot= 1.000000 0.000057 0.000151 0.000165 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) = -0.340375169508E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-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 -0.000010674 0.000093696 -0.000081375 2 6 0.000016244 0.000087985 -0.000112067 3 6 0.000086702 0.000065644 -0.000051959 4 6 0.000104841 -0.000025485 -0.000020553 5 6 -0.000024850 0.000067396 -0.000081790 6 6 -0.000075203 0.000090148 -0.000085024 7 1 -0.000008064 -0.000016116 0.000017865 8 1 0.000000000 0.000009935 -0.000008115 9 1 0.000006047 0.000006028 -0.000014249 10 6 0.000111793 -0.000082025 0.000036939 11 6 0.000006889 -0.000087597 0.000204286 12 1 -0.000007425 0.000006877 -0.000006021 13 1 -0.000010964 0.000009679 -0.000008724 14 1 -0.000002186 -0.000004165 0.000024526 15 8 0.000058082 0.000194298 -0.000159258 16 16 -0.000445594 -0.000051090 0.000076404 17 8 0.000186148 -0.000336818 0.000243192 18 1 0.000015296 -0.000006145 0.000000597 19 1 -0.000007081 -0.000022246 0.000025328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445594 RMS 0.000106779 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056200174 at pt 145 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 = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 6.35130 # 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 -0.479161 -0.339754 1.714952 2 6 0 -0.304244 0.861340 0.844366 3 6 0 1.102170 0.942879 0.309951 4 6 0 1.589709 -0.357748 -0.216245 5 6 0 0.497930 -1.429670 -0.196537 6 6 0 -0.072482 -1.510262 1.196748 7 1 0 2.811885 2.156315 -0.075366 8 1 0 -0.946320 -0.213912 2.684783 9 1 0 -0.654506 1.797683 1.314412 10 6 0 1.805717 2.078489 0.311418 11 6 0 2.822312 -0.602378 -0.661062 12 1 0 0.801725 -2.401549 -0.633574 13 1 0 -0.149823 -2.474018 1.677887 14 1 0 3.138315 -1.564230 -1.041256 15 8 0 -0.533459 -0.966573 -1.099121 16 16 0 -1.319769 0.481844 -0.692576 17 8 0 -2.684501 0.242848 -0.243942 18 1 0 1.433773 3.012815 0.704773 19 1 0 3.609668 0.138988 -0.680411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493701 0.000000 3 C 2.473820 1.506735 0.000000 4 C 2.830206 2.489604 1.485330 0.000000 5 C 2.407574 2.641153 2.500124 1.530158 0.000000 6 C 1.343135 2.408813 2.860790 2.467330 1.507683 7 H 4.501842 3.497589 2.131671 2.798941 4.269467 8 H 1.083811 2.226110 3.342800 3.855917 3.444696 9 H 2.181701 1.104701 2.196712 3.467750 3.745248 10 C 3.610883 2.493476 1.335886 2.502067 3.778293 11 C 4.076045 3.766184 2.507902 1.333048 2.510567 12 H 3.377460 3.748855 3.487936 2.229844 1.108080 13 H 2.159842 3.441397 3.887662 3.330511 2.241364 14 H 4.709794 4.614128 3.501034 2.129419 2.775480 15 O 2.883550 2.677863 2.882147 2.378651 1.446679 16 S 2.679148 1.880824 2.661466 3.065431 2.684021 17 O 3.006695 2.689344 3.890465 4.316289 3.595474 18 H 3.989924 2.769302 2.133185 3.497611 4.628588 19 H 4.762928 4.262094 2.813290 2.131298 3.518200 6 7 8 9 10 6 C 0.000000 7 H 4.835456 0.000000 8 H 2.158325 5.230728 0.000000 9 H 3.360818 3.751795 2.451447 0.000000 10 C 4.146152 1.080756 4.296706 2.671618 0.000000 11 C 3.557464 2.820201 5.054521 4.663803 3.027578 12 H 2.215560 5.012630 4.341994 4.852711 4.687403 13 H 1.079954 5.769366 2.599293 4.316740 5.139717 14 H 3.914179 3.857714 5.691307 5.589018 4.107913 15 O 2.403978 4.689545 3.880063 3.671635 4.090693 16 S 3.015585 4.500596 3.468443 2.490383 3.650471 17 O 3.460003 5.822374 3.436180 2.994471 4.882629 18 H 4.792605 1.800390 4.471806 2.491809 1.079831 19 H 4.449942 2.252141 5.675042 4.991369 2.828361 11 12 13 14 15 11 C 0.000000 12 H 2.705651 0.000000 13 H 4.219870 2.500709 0.000000 14 H 1.081464 2.515345 4.362717 0.000000 15 O 3.403782 2.014597 3.182976 3.720546 0.000000 16 S 4.281748 3.580247 3.965474 4.917571 1.697491 17 O 5.586895 4.392996 4.183226 6.148693 2.611707 18 H 4.106478 5.613019 5.793104 5.186851 4.791614 19 H 1.081632 3.786960 5.150062 1.803701 4.308489 16 17 18 19 16 S 0.000000 17 O 1.456326 0.000000 18 H 3.992542 5.053014 0.000000 19 H 4.941360 6.310139 3.861623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586101 0.9800183 0.8654247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1734125029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000272 -0.000057 0.000140 Rot= 1.000000 0.000088 0.000152 0.000143 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) = -0.340755590742E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004228 0.000004651 -0.000028871 2 6 -0.000000102 0.000018301 -0.000030786 3 6 0.000028531 0.000006208 -0.000028912 4 6 0.000120134 -0.000035269 -0.000029534 5 6 -0.000001468 0.000035613 -0.000050848 6 6 -0.000027128 0.000024105 -0.000041041 7 1 -0.000006710 -0.000003379 0.000000119 8 1 0.000000575 0.000000644 -0.000002604 9 1 0.000002568 -0.000000214 -0.000003711 10 6 0.000016316 -0.000009959 -0.000040296 11 6 -0.000065004 -0.000020896 0.000144465 12 1 -0.000003363 0.000006094 -0.000004524 13 1 -0.000004076 0.000005055 -0.000006479 14 1 -0.000007346 0.000004393 0.000017426 15 8 0.000016122 0.000100388 -0.000048006 16 16 -0.000239682 -0.000029291 0.000089339 17 8 0.000184286 -0.000086656 0.000052944 18 1 0.000003606 -0.000001625 -0.000006460 19 1 -0.000021486 -0.000018164 0.000017778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239682 RMS 0.000056157 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 = 0.000000046 at pt 37 Maximum DWI gradient std dev = 0.123412449 at pt 295 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 = 0.29895 NET REACTION COORDINATE UP TO THIS POINT = 6.65025 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000722 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 -0.519970 -0.368644 1.748299 2 6 0 -0.142806 0.825156 1.166351 3 6 0 1.104369 0.915481 0.378562 4 6 0 1.612733 -0.375286 -0.159714 5 6 0 0.750297 -1.560504 0.090383 6 6 0 -0.066007 -1.598914 1.202039 7 1 0 2.646885 2.196651 -0.362678 8 1 0 -1.263738 -0.387910 2.547769 9 1 0 -0.564850 1.767456 1.521228 10 6 0 1.727747 2.088853 0.192985 11 6 0 2.782633 -0.510114 -0.799709 12 1 0 0.951485 -2.455720 -0.500082 13 1 0 -0.476182 -2.534625 1.570265 14 1 0 3.141297 -1.451392 -1.191559 15 8 0 -0.614562 -0.827195 -1.164675 16 16 0 -1.350582 0.372624 -0.776799 17 8 0 -2.708217 0.491048 -0.349776 18 1 0 1.367417 3.023634 0.594618 19 1 0 3.465710 0.308985 -0.975560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380607 0.000000 3 C 2.482667 1.477909 0.000000 4 C 2.861640 2.506277 1.488037 0.000000 5 C 2.404745 2.765269 2.517721 1.486973 0.000000 6 C 1.420580 2.425549 2.893109 2.483909 1.379713 7 H 4.589764 3.464290 2.137800 2.779482 4.233028 8 H 1.092114 2.153215 3.465865 3.950279 3.386748 9 H 2.148604 1.091782 2.194957 3.486943 3.853862 10 C 3.675667 2.458321 1.341582 2.491908 3.779384 11 C 4.173674 3.769156 2.497442 1.340313 2.454786 12 H 3.402394 3.839091 3.487174 2.209368 1.091117 13 H 2.173726 3.400355 3.977629 3.466863 2.154812 14 H 4.818712 4.639799 3.495203 2.135232 2.715172 15 O 2.950362 2.895945 2.893652 2.484957 1.993929 16 S 2.759623 2.332240 2.767009 3.117916 2.983737 17 O 3.151098 2.998601 3.904668 4.411039 4.045236 18 H 4.049785 2.727812 2.135458 3.490250 4.652893 19 H 4.874858 4.227955 2.788802 2.137137 3.464778 6 7 8 9 10 6 C 0.000000 7 H 4.920817 0.000000 8 H 2.170732 5.517575 0.000000 9 H 3.418066 3.748139 2.487536 0.000000 10 C 4.223195 1.079442 4.541844 2.668993 0.000000 11 C 3.647908 2.745178 5.252967 4.666875 2.975375 12 H 2.160237 4.953566 4.297958 4.921400 4.662196 13 H 1.085997 5.989557 2.486793 4.303274 5.303843 14 H 4.004731 3.773553 5.875193 5.608540 4.055665 15 O 2.549078 4.519279 3.794291 3.734804 3.979069 16 S 3.074556 4.413425 3.411556 2.800690 3.655412 17 O 3.709090 5.620175 3.354827 3.118317 4.746088 18 H 4.877665 1.799265 4.730371 2.483997 1.079334 19 H 4.566732 2.146947 5.938618 4.960494 2.748444 11 12 13 14 15 11 C 0.000000 12 H 2.688543 0.000000 13 H 4.509468 2.516108 0.000000 14 H 1.080828 2.506410 4.678378 0.000000 15 O 3.431425 2.355055 3.227130 3.807469 0.000000 16 S 4.226491 3.657269 3.837367 4.865803 1.460048 17 O 5.599483 4.701006 4.221758 6.220811 2.604845 18 H 4.053931 5.603096 5.936749 5.134485 4.674637 19 H 1.080944 3.767094 5.486880 1.803004 4.239727 16 17 18 19 16 S 0.000000 17 O 1.428127 0.000000 18 H 4.036850 4.890467 0.000000 19 H 4.820812 6.208231 3.773276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525777 0.9380739 0.8570360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4252570223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= -0.008345 0.000050 -0.007841 Rot= 0.999999 -0.000733 -0.000756 -0.000748 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612805308418E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096173 0.000098063 0.000272869 2 6 0.001684606 0.000427696 0.002340600 3 6 0.000142996 -0.000165127 0.000253861 4 6 0.000295944 -0.000326291 0.000437089 5 6 0.002899107 -0.001173821 0.002461189 6 6 0.000164147 -0.000297399 0.000254633 7 1 -0.000044515 0.000000423 -0.000072719 8 1 -0.000064540 -0.000024740 -0.000134653 9 1 0.000120951 0.000023545 0.000145060 10 6 -0.000116825 -0.000094303 -0.000173648 11 6 -0.000074150 0.000217856 -0.000194966 12 1 0.000295703 -0.000125915 0.000241235 13 1 -0.000107223 0.000077802 -0.000093050 14 1 0.000030084 0.000016808 0.000031278 15 8 -0.002417586 0.001046811 -0.003241560 16 16 -0.002368655 -0.000228092 -0.002280988 17 8 -0.000278798 0.000503071 -0.000137086 18 1 0.000008320 -0.000008412 0.000008116 19 1 -0.000073397 0.000032025 -0.000117259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003241560 RMS 0.000975073 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 = 0.000005657 at pt 19 Maximum DWI gradient std dev = 0.040419605 at pt 21 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.30312 # 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 -0.520258 -0.365312 1.749567 2 6 0 -0.132006 0.825917 1.183102 3 6 0 1.105633 0.914212 0.380422 4 6 0 1.614462 -0.377020 -0.156604 5 6 0 0.768629 -1.568811 0.109232 6 6 0 -0.063190 -1.601438 1.201334 7 1 0 2.643458 2.196688 -0.368705 8 1 0 -1.272480 -0.390236 2.540836 9 1 0 -0.556297 1.769517 1.531756 10 6 0 1.727075 2.088309 0.191620 11 6 0 2.782536 -0.508595 -0.801318 12 1 0 0.970718 -2.462368 -0.482947 13 1 0 -0.487128 -2.533159 1.565022 14 1 0 3.143786 -1.450171 -1.190058 15 8 0 -0.627715 -0.820271 -1.180402 16 16 0 -1.355958 0.371171 -0.783016 17 8 0 -2.709908 0.493681 -0.350356 18 1 0 1.367888 3.022995 0.594633 19 1 0 3.460712 0.312607 -0.984892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375007 0.000000 3 C 2.480980 1.477783 0.000000 4 C 2.861932 2.508390 1.488148 0.000000 5 C 2.408389 2.774718 2.520420 1.485418 0.000000 6 C 1.427402 2.428398 2.892843 2.481474 1.373198 7 H 4.589119 3.462705 2.137953 2.779891 4.233484 8 H 1.092047 2.150150 3.467621 3.951049 3.386423 9 H 2.146213 1.091771 2.195251 3.488606 3.863086 10 C 3.673957 2.456187 1.341768 2.492346 3.781525 11 C 4.175643 3.770067 2.496577 1.340659 2.451323 12 H 3.406578 3.847666 3.487822 2.206713 1.090853 13 H 2.175940 3.399318 3.978006 3.468373 2.150864 14 H 4.821154 4.641473 3.494392 2.135067 2.709908 15 O 2.967028 2.922638 2.906734 2.504395 2.042853 16 S 2.766726 2.360185 2.776313 3.126592 3.012226 17 O 3.153111 3.017855 3.907587 4.415409 4.070051 18 H 4.047170 2.724543 2.135797 3.490739 4.656115 19 H 4.876982 4.227447 2.787904 2.137822 3.461813 6 7 8 9 10 6 C 0.000000 7 H 4.921049 0.000000 8 H 2.173397 5.521972 0.000000 9 H 3.422815 3.746019 2.489115 0.000000 10 C 4.223601 1.079568 4.545254 2.666717 0.000000 11 C 3.647339 2.743183 5.256155 4.666994 2.973859 12 H 2.155683 4.951556 4.297549 4.929467 4.662165 13 H 1.086323 5.992606 2.482158 4.303360 5.305365 14 H 4.003290 3.771542 5.877621 5.609391 4.054250 15 O 2.569353 4.523436 3.801087 3.750721 3.985891 16 S 3.082220 4.415823 3.410968 2.820106 3.661089 17 O 3.715155 5.617748 3.347611 3.131795 4.745882 18 H 4.878673 1.799412 4.733856 2.480301 1.079385 19 H 4.567389 2.144143 5.943723 4.959078 2.746415 11 12 13 14 15 11 C 0.000000 12 H 2.683519 0.000000 13 H 4.515432 2.514857 0.000000 14 H 1.080825 2.499354 4.684748 0.000000 15 O 3.445383 2.395394 3.238997 3.823753 0.000000 16 S 4.231012 3.678642 3.834486 4.871413 1.451823 17 O 5.601327 4.722586 4.215588 6.224901 2.598264 18 H 4.052412 5.604295 5.937473 5.133044 4.680158 19 H 1.080738 3.761981 5.494168 1.802754 4.246984 16 17 18 19 16 S 0.000000 17 O 1.426668 0.000000 18 H 4.043442 4.890690 0.000000 19 H 4.821254 6.205801 3.771076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453865 0.9333202 0.8547409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0314492200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000026 -0.000018 0.000013 Rot= 1.000000 0.000031 0.000009 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.534790973506E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.15D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-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 -0.000087741 0.000311941 0.000363429 2 6 0.002616336 0.000399352 0.003764996 3 6 0.000332560 -0.000296214 0.000542775 4 6 0.000554259 -0.000472936 0.000814003 5 6 0.004342758 -0.001797683 0.004088948 6 6 0.000384471 -0.000432851 0.000225318 7 1 -0.000081054 0.000000407 -0.000126724 8 1 -0.000130605 -0.000039525 -0.000163293 9 1 0.000203045 0.000041039 0.000248920 10 6 -0.000172125 -0.000154393 -0.000346571 11 6 -0.000062885 0.000390604 -0.000385517 12 1 0.000453152 -0.000182967 0.000384841 13 1 -0.000176385 0.000073136 -0.000118208 14 1 0.000052735 0.000031158 0.000034916 15 8 -0.003883672 0.001796645 -0.005113372 16 16 -0.003685430 -0.000591367 -0.003850961 17 8 -0.000548789 0.000877391 -0.000169204 18 1 0.000011193 -0.000015081 0.000001346 19 1 -0.000121824 0.000061345 -0.000195641 ------------------------------------------------------------------- Cartesian Forces: Max 0.005113372 RMS 0.001554677 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 = 0.000004740 at pt 14 Maximum DWI gradient std dev = 0.026080165 at pt 25 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 = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.60621 # 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 -0.520584 -0.362699 1.751021 2 6 0 -0.121048 0.826600 1.199614 3 6 0 1.107360 0.912789 0.382981 4 6 0 1.616832 -0.378854 -0.152813 5 6 0 0.786536 -1.576513 0.127583 6 6 0 -0.060776 -1.603668 1.201254 7 1 0 2.639511 2.196747 -0.375686 8 1 0 -1.280541 -0.392316 2.534612 9 1 0 -0.546083 1.771318 1.544255 10 6 0 1.726378 2.087693 0.189986 11 6 0 2.782497 -0.506868 -0.803200 12 1 0 0.992210 -2.469849 -0.463433 13 1 0 -0.496857 -2.531906 1.560384 14 1 0 3.146564 -1.448619 -1.188869 15 8 0 -0.640348 -0.814127 -1.196707 16 16 0 -1.361743 0.369957 -0.789451 17 8 0 -2.711935 0.496646 -0.350792 18 1 0 1.368333 3.022313 0.594290 19 1 0 3.455119 0.316722 -0.995271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370442 0.000000 3 C 2.479637 1.477600 0.000000 4 C 2.862410 2.510459 1.488280 0.000000 5 C 2.411941 2.783507 2.522852 1.484049 0.000000 6 C 1.433064 2.431016 2.892519 2.479523 1.368007 7 H 4.589100 3.461149 2.138133 2.780156 4.233709 8 H 1.091983 2.147650 3.469133 3.951860 3.386579 9 H 2.144162 1.091754 2.195337 3.490198 3.871797 10 C 3.672885 2.454116 1.341950 2.492663 3.783332 11 C 4.177939 3.770937 2.495703 1.340957 2.448338 12 H 3.410635 3.856377 3.488827 2.204290 1.090711 13 H 2.177697 3.398669 3.978154 3.469633 2.147741 14 H 4.823914 4.643141 3.493610 2.134922 2.705390 15 O 2.984498 2.950256 2.920981 2.524685 2.090688 16 S 2.774586 2.388352 2.786706 3.136548 3.040526 17 O 3.155647 3.037322 3.911343 4.420850 4.094647 18 H 4.045286 2.721365 2.136083 3.491111 4.658917 19 H 4.879543 4.226873 2.786906 2.138425 3.459259 6 7 8 9 10 6 C 0.000000 7 H 4.921528 0.000000 8 H 2.175556 5.526290 0.000000 9 H 3.426909 3.743684 2.490291 0.000000 10 C 4.224065 1.079670 4.548547 2.664248 0.000000 11 C 3.647603 2.740939 5.259504 4.666918 2.972128 12 H 2.151797 4.949587 4.297652 4.938082 4.662311 13 H 1.086631 5.995442 2.478129 4.303536 5.306737 14 H 4.002969 3.769226 5.880421 5.610135 4.052613 15 O 2.590269 4.527351 3.809266 3.769123 3.993102 16 S 3.090407 4.417963 3.411312 2.841708 3.666934 17 O 3.721399 5.615063 3.341362 3.147524 4.745787 18 H 4.879596 1.799529 4.737201 2.476370 1.079432 19 H 4.568822 2.140933 5.948889 4.957283 2.744032 11 12 13 14 15 11 C 0.000000 12 H 2.678407 0.000000 13 H 4.521225 2.513366 0.000000 14 H 1.080825 2.492069 4.691100 0.000000 15 O 3.459064 2.438104 3.251601 3.839706 0.000000 16 S 4.236005 3.702955 3.832826 4.877662 1.445102 17 O 5.603615 4.746943 4.210854 6.229642 2.593293 18 H 4.050673 5.605719 5.938150 5.131374 4.686229 19 H 1.080560 3.756827 5.501287 1.802530 4.253497 16 17 18 19 16 S 0.000000 17 O 1.425304 0.000000 18 H 4.050068 4.890885 0.000000 19 H 4.821550 6.203247 3.768501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378792 0.9282765 0.8522887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6151989123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000079 -0.000023 0.000047 Rot= 1.000000 0.000039 -0.000002 -0.000024 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) = 0.430432321349E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.30D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.22D-08 Max=8.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.92D-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 -0.000101308 0.000308713 0.000460812 2 6 0.003121349 0.000330200 0.004449375 3 6 0.000550220 -0.000405081 0.000858756 4 6 0.000836962 -0.000565012 0.001172893 5 6 0.004968828 -0.001982798 0.004836537 6 6 0.000434780 -0.000465112 0.000316615 7 1 -0.000110309 0.000000638 -0.000173231 8 1 -0.000151439 -0.000041587 -0.000161791 9 1 0.000275269 0.000042008 0.000335542 10 6 -0.000207273 -0.000200129 -0.000501169 11 6 -0.000039065 0.000527597 -0.000552923 12 1 0.000567434 -0.000213834 0.000506252 13 1 -0.000186756 0.000064542 -0.000117207 14 1 0.000069359 0.000045445 0.000028155 15 8 -0.004468328 0.001941141 -0.006252445 16 16 -0.004612051 -0.000631945 -0.004804707 17 8 -0.000801080 0.001178253 -0.000134339 18 1 0.000011294 -0.000018690 -0.000011181 19 1 -0.000157886 0.000085650 -0.000255943 ------------------------------------------------------------------- Cartesian Forces: Max 0.006252445 RMS 0.001862376 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 = 0.000003326 at pt 67 Maximum DWI gradient std dev = 0.014756770 at pt 24 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.90934 # 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 -0.520951 -0.360770 1.752677 2 6 0 -0.109992 0.827069 1.215810 3 6 0 1.109644 0.911187 0.386348 4 6 0 1.619919 -0.380769 -0.148261 5 6 0 0.803843 -1.583509 0.145426 6 6 0 -0.058726 -1.605624 1.201771 7 1 0 2.635014 2.196803 -0.383674 8 1 0 -1.287867 -0.394138 2.529211 9 1 0 -0.534269 1.772766 1.558604 10 6 0 1.725643 2.087002 0.188039 11 6 0 2.782521 -0.504917 -0.805401 12 1 0 1.015601 -2.477908 -0.441712 13 1 0 -0.505215 -2.530926 1.556474 14 1 0 3.149559 -1.446670 -1.188232 15 8 0 -0.652412 -0.808720 -1.213517 16 16 0 -1.367931 0.368937 -0.796138 17 8 0 -2.714305 0.499984 -0.351061 18 1 0 1.368667 3.021622 0.593395 19 1 0 3.448934 0.321337 -1.006672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366775 0.000000 3 C 2.478622 1.477361 0.000000 4 C 2.863090 2.512399 1.488401 0.000000 5 C 2.415249 2.791362 2.524889 1.482840 0.000000 6 C 1.437641 2.433273 2.892117 2.478044 1.363957 7 H 4.589694 3.459708 2.138340 2.780237 4.233663 8 H 1.091915 2.145637 3.470417 3.952752 3.387076 9 H 2.142386 1.091725 2.195211 3.491651 3.879717 10 C 3.672447 2.452203 1.342134 2.492824 3.784731 11 C 4.180606 3.771751 2.494821 1.341227 2.445935 12 H 3.414470 3.864868 3.490056 2.202114 1.090652 13 H 2.179064 3.398291 3.978078 3.470661 2.145295 14 H 4.827087 4.644780 3.492856 2.134827 2.701806 15 O 3.002707 2.978531 2.936407 2.545859 2.137218 16 S 2.783219 2.416657 2.798336 3.147864 3.068418 17 O 3.158705 3.056880 3.916050 4.427454 4.118836 18 H 4.044152 2.718436 2.136328 3.491339 4.661216 19 H 4.882546 4.226244 2.785804 2.138953 3.457206 6 7 8 9 10 6 C 0.000000 7 H 4.922227 0.000000 8 H 2.177288 5.530540 0.000000 9 H 3.430305 3.741204 2.491076 0.000000 10 C 4.224584 1.079753 4.551745 2.661653 0.000000 11 C 3.648695 2.738413 5.263076 4.666632 2.970178 12 H 2.148509 4.947605 4.298191 4.946877 4.662527 13 H 1.086900 5.998053 2.474798 4.303791 5.307976 14 H 4.003807 3.766559 5.883703 5.610746 4.050740 15 O 2.611730 4.530891 3.818860 3.789813 4.000589 16 S 3.099120 4.419818 3.412717 2.865405 3.672949 17 O 3.727865 5.612083 3.336187 3.165337 4.745777 18 H 4.880469 1.799618 4.740461 2.472334 1.079472 19 H 4.571004 2.137280 5.954129 4.955118 2.741284 11 12 13 14 15 11 C 0.000000 12 H 2.673382 0.000000 13 H 4.526851 2.511661 0.000000 14 H 1.080822 2.484859 4.697489 0.000000 15 O 3.472408 2.482769 3.265044 3.855205 0.000000 16 S 4.241457 3.729795 3.832528 4.884453 1.439808 17 O 5.606367 4.773705 4.207753 6.235000 2.589969 18 H 4.048715 5.607222 5.938834 5.129464 4.692676 19 H 1.080422 3.751808 5.508214 1.802342 4.259207 16 17 18 19 16 S 0.000000 17 O 1.424075 0.000000 18 H 4.056662 4.890942 0.000000 19 H 4.821699 6.200585 3.765536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5301188 0.9229560 0.8496969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1792569604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000126 -0.000026 0.000076 Rot= 1.000000 0.000048 -0.000015 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313638565677E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-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 -0.000106994 0.000233492 0.000525250 2 6 0.003308477 0.000211413 0.004652417 3 6 0.000759614 -0.000479236 0.001146505 4 6 0.001091250 -0.000606270 0.001460800 5 6 0.005053418 -0.001921067 0.005062614 6 6 0.000429258 -0.000443406 0.000414312 7 1 -0.000131543 -0.000000765 -0.000205716 8 1 -0.000150215 -0.000038316 -0.000144627 9 1 0.000325577 0.000034396 0.000394418 10 6 -0.000229722 -0.000234142 -0.000625209 11 6 -0.000019080 0.000624067 -0.000682846 12 1 0.000628740 -0.000219697 0.000588083 13 1 -0.000169853 0.000051363 -0.000102179 14 1 0.000077115 0.000058351 0.000012013 15 8 -0.004571400 0.001869525 -0.006779379 16 16 -0.005141967 -0.000613682 -0.005316965 17 8 -0.000977914 0.001393520 -0.000079519 18 1 0.000007970 -0.000019515 -0.000028288 19 1 -0.000182731 0.000099969 -0.000291683 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779379 RMS 0.001987847 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 = 0.000002196 at pt 45 Maximum DWI gradient std dev = 0.010086076 at pt 47 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.21250 # 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 -0.521332 -0.359416 1.754497 2 6 0 -0.098929 0.827246 1.231633 3 6 0 1.112499 0.909422 0.390516 4 6 0 1.623696 -0.382735 -0.142981 5 6 0 0.820482 -1.589806 0.162807 6 6 0 -0.056938 -1.607352 1.202790 7 1 0 2.630035 2.196809 -0.392521 8 1 0 -1.294511 -0.395737 2.524566 9 1 0 -0.521155 1.773818 1.574438 10 6 0 1.724861 2.086244 0.185794 11 6 0 2.782583 -0.502774 -0.807908 12 1 0 1.040305 -2.486238 -0.418232 13 1 0 -0.512266 -2.530227 1.553279 14 1 0 3.152615 -1.444321 -1.188337 15 8 0 -0.663975 -0.803866 -1.230670 16 16 0 -1.374463 0.368025 -0.803062 17 8 0 -2.716946 0.503678 -0.351185 18 1 0 1.368803 3.020961 0.591817 19 1 0 3.442247 0.326344 -1.018839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363811 0.000000 3 C 2.477862 1.477088 0.000000 4 C 2.863933 2.514171 1.488493 0.000000 5 C 2.418224 2.798187 2.526514 1.481783 0.000000 6 C 1.441314 2.435131 2.891631 2.476958 1.360787 7 H 4.590761 3.458442 2.138557 2.780114 4.233359 8 H 1.091847 2.144011 3.471500 3.953721 3.387758 9 H 2.140819 1.091691 2.194921 3.492941 3.886729 10 C 3.672529 2.450523 1.342314 2.492827 3.785733 11 C 4.183579 3.772505 2.493933 1.341476 2.444129 12 H 3.418016 3.872865 3.491388 2.200189 1.090650 13 H 2.180135 3.398077 3.977822 3.471506 2.143367 14 H 4.830650 4.646375 3.492128 2.134789 2.699185 15 O 3.021441 3.007115 2.952873 2.567851 2.182451 16 S 2.792510 2.444965 2.811177 3.160428 3.095769 17 O 3.162207 3.076366 3.921658 4.435116 4.142495 18 H 4.043684 2.715876 2.136541 3.491425 4.663033 19 H 4.885860 4.225572 2.784599 2.139404 3.455658 6 7 8 9 10 6 C 0.000000 7 H 4.923056 0.000000 8 H 2.178689 5.534686 0.000000 9 H 3.433064 3.738696 2.491544 0.000000 10 C 4.225132 1.079821 4.554854 2.659047 0.000000 11 C 3.650464 2.735611 5.266834 4.666169 2.968036 12 H 2.145716 4.945587 4.299025 4.955498 4.662730 13 H 1.087135 6.000421 2.472114 4.304106 5.309101 14 H 4.005659 3.763540 5.887453 5.611232 4.048655 15 O 2.633593 4.533988 3.829614 3.812281 4.008197 16 S 3.108284 4.421425 3.415089 2.890829 3.679119 17 O 3.734559 5.608798 3.331999 3.184773 4.745789 18 H 4.881322 1.799682 4.743689 2.468370 1.079504 19 H 4.573742 2.133214 5.959362 4.952659 2.738212 11 12 13 14 15 11 C 0.000000 12 H 2.668616 0.000000 13 H 4.532306 2.509834 0.000000 14 H 1.080814 2.478005 4.703935 0.000000 15 O 3.485419 2.528833 3.279285 3.870184 0.000000 16 S 4.247275 3.758458 3.833483 4.891570 1.435608 17 O 5.609489 4.802189 4.206207 6.240775 2.588022 18 H 4.046568 5.608685 5.939572 5.127346 4.699249 19 H 1.080317 3.747089 5.514886 1.802185 4.264189 16 17 18 19 16 S 0.000000 17 O 1.422975 0.000000 18 H 4.063159 4.890738 0.000000 19 H 4.821721 6.197812 3.762226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222182 0.9174189 0.8470009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7302793776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000163 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000026 -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) = 0.193268274217E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-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 -0.000101620 0.000139934 0.000559858 2 6 0.003293280 0.000080857 0.004568298 3 6 0.000936436 -0.000520321 0.001376632 4 6 0.001291371 -0.000611480 0.001665478 5 6 0.004847732 -0.001745096 0.004989597 6 6 0.000408871 -0.000402188 0.000496906 7 1 -0.000144611 -0.000003543 -0.000223607 8 1 -0.000138742 -0.000033406 -0.000123265 9 1 0.000353034 0.000022266 0.000424706 10 6 -0.000245302 -0.000256701 -0.000712059 11 6 -0.000010553 0.000678646 -0.000770907 12 1 0.000645413 -0.000206997 0.000631215 13 1 -0.000142370 0.000038060 -0.000082668 14 1 0.000076527 0.000068162 -0.000009327 15 8 -0.004423763 0.001725399 -0.006889684 16 16 -0.005376143 -0.000591991 -0.005520955 17 8 -0.001074745 0.001531038 -0.000027227 18 1 0.000001759 -0.000018373 -0.000047148 19 1 -0.000196576 0.000105734 -0.000305843 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889684 RMS 0.002001457 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= -0.0003998476 Current lowest Hessian eigenvalue = 0.0000626565 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001367 at pt 45 Maximum DWI gradient std dev = 0.007778825 at pt 47 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.51567 # 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 -0.521696 -0.358535 1.756450 2 6 0 -0.087927 0.827106 1.247053 3 6 0 1.115907 0.907523 0.395435 4 6 0 1.628113 -0.384727 -0.137034 5 6 0 0.836470 -1.595458 0.179785 6 6 0 -0.055307 -1.608905 1.204235 7 1 0 2.624665 2.196724 -0.402025 8 1 0 -1.300556 -0.397160 2.520561 9 1 0 -0.507089 1.774458 1.591348 10 6 0 1.724020 2.085428 0.183284 11 6 0 2.782653 -0.500487 -0.810690 12 1 0 1.065762 -2.494561 -0.393477 13 1 0 -0.518132 -2.529794 1.550739 14 1 0 3.155565 -1.441610 -1.189310 15 8 0 -0.675123 -0.799407 -1.248044 16 16 0 -1.381284 0.367161 -0.810199 17 8 0 -2.719786 0.507698 -0.351191 18 1 0 1.368655 3.020361 0.589479 19 1 0 3.435168 0.331612 -1.031503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361391 0.000000 3 C 2.477298 1.476799 0.000000 4 C 2.864898 2.515756 1.488552 0.000000 5 C 2.420840 2.803996 2.527747 1.480859 0.000000 6 C 1.444259 2.436606 2.891074 2.476190 1.358288 7 H 4.592161 3.457378 2.138769 2.779788 4.232823 8 H 1.091779 2.142690 3.472413 3.954752 3.388515 9 H 2.139423 1.091655 2.194516 3.494062 3.892813 10 C 3.673015 2.449107 1.342486 2.492682 3.786381 11 C 4.186774 3.773200 2.493044 1.341706 2.442874 12 H 3.421230 3.880182 3.492717 2.198500 1.090683 13 H 2.180985 3.397952 3.977431 3.472212 2.141832 14 H 4.834542 4.647922 3.491425 2.134806 2.697460 15 O 3.040541 3.035762 2.970255 2.590598 2.226501 16 S 2.802358 2.473178 2.825156 3.174107 3.122559 17 O 3.166087 3.095656 3.928084 4.443704 4.165592 18 H 4.043784 2.713743 2.136732 3.491384 4.664425 19 H 4.889350 4.224870 2.783306 2.139781 3.454569 6 7 8 9 10 6 C 0.000000 7 H 4.923934 0.000000 8 H 2.179836 5.538691 0.000000 9 H 3.435274 3.736271 2.491777 0.000000 10 C 4.225688 1.079877 4.557868 2.656537 0.000000 11 C 3.652743 2.732565 5.270721 4.665572 2.965745 12 H 2.143331 4.943521 4.300020 4.963659 4.662859 13 H 1.087340 6.002535 2.469994 4.304458 5.310127 14 H 4.008334 3.760206 5.891606 5.611611 4.046398 15 O 2.655773 4.536645 3.841269 3.836034 4.015826 16 S 3.117851 4.422842 3.418284 2.917556 3.685426 17 O 3.741497 5.605225 3.328654 3.205334 4.745767 18 H 4.882182 1.799727 4.746917 2.464636 1.079527 19 H 4.576849 2.128802 5.964507 4.950003 2.734887 11 12 13 14 15 11 C 0.000000 12 H 2.664229 0.000000 13 H 4.537578 2.507975 0.000000 14 H 1.080801 2.471706 4.710420 0.000000 15 O 3.498120 2.575755 3.294248 3.884590 0.000000 16 S 4.253374 3.788291 3.835545 4.898814 1.432219 17 O 5.612879 4.831741 4.206063 6.246758 2.587182 18 H 4.044284 5.610019 5.940388 5.125068 4.705757 19 H 1.080241 3.742781 5.521249 1.802054 4.268557 16 17 18 19 16 S 0.000000 17 O 1.421979 0.000000 18 H 4.069489 4.890162 0.000000 19 H 4.821664 6.194940 3.758647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142587 0.9117204 0.8442271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2735673866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 -0.000037 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.746112725096E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-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 -0.000083866 0.000055307 0.000570542 2 6 0.003157866 -0.000037964 0.004327827 3 6 0.001068874 -0.000532618 0.001536844 4 6 0.001429833 -0.000592860 0.001789441 5 6 0.004510763 -0.001534175 0.004760723 6 6 0.000396096 -0.000359435 0.000557446 7 1 -0.000150430 -0.000007004 -0.000228575 8 1 -0.000123680 -0.000028589 -0.000103373 9 1 0.000360710 0.000008992 0.000431024 10 6 -0.000257044 -0.000268984 -0.000759670 11 6 -0.000014349 0.000694259 -0.000817516 12 1 0.000629984 -0.000183603 0.000642120 13 1 -0.000113369 0.000026538 -0.000063672 14 1 0.000069515 0.000073971 -0.000031393 15 8 -0.004165592 0.001572293 -0.006740067 16 16 -0.005402628 -0.000576886 -0.005516942 17 8 -0.001105210 0.001602367 0.000013497 18 1 -0.000006299 -0.000016245 -0.000064828 19 1 -0.000201173 0.000104636 -0.000303425 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740067 RMS 0.001949767 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 = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006319742 at pt 47 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.81885 # 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 -0.521999 -0.358036 1.758507 2 6 0 -0.077039 0.826659 1.262059 3 6 0 1.119823 0.905521 0.401025 4 6 0 1.633099 -0.386723 -0.130499 5 6 0 0.851873 -1.600544 0.196420 6 6 0 -0.053724 -1.610330 1.206047 7 1 0 2.618998 2.196528 -0.411963 8 1 0 -1.306089 -0.398450 2.517060 9 1 0 -0.492404 1.774696 1.608947 10 6 0 1.723110 2.084565 0.180566 11 6 0 2.782702 -0.498114 -0.813694 12 1 0 1.091515 -2.502675 -0.367883 13 1 0 -0.522951 -2.529600 1.548777 14 1 0 3.158264 -1.438616 -1.191183 15 8 0 -0.685954 -0.795218 -1.265559 16 16 0 -1.388351 0.366309 -0.817523 17 8 0 -2.722759 0.512006 -0.351103 18 1 0 1.368153 3.019839 0.586373 19 1 0 3.427803 0.337002 -1.044416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359394 0.000000 3 C 2.476876 1.476509 0.000000 4 C 2.865940 2.517158 1.488577 0.000000 5 C 2.423111 2.808875 2.528640 1.480051 0.000000 6 C 1.446629 2.437744 2.890463 2.475670 1.356300 7 H 4.593756 3.456517 2.138965 2.779281 4.232093 8 H 1.091711 2.141608 3.473183 3.955823 3.389277 9 H 2.138174 1.091619 2.194041 3.495020 3.898019 10 C 3.673787 2.447957 1.342648 2.492414 3.786731 11 C 4.190094 3.773843 2.492167 1.341920 2.442085 12 H 3.424097 3.886733 3.493969 2.197025 1.090737 13 H 2.181669 3.397870 3.976946 3.472815 2.140597 14 H 4.838664 4.649414 3.490751 2.134868 2.696498 15 O 3.059899 3.064329 2.988452 2.614046 2.269547 16 S 2.812681 2.501224 2.840167 3.188764 3.148840 17 O 3.170296 3.114664 3.935224 4.453075 4.188156 18 H 4.044331 2.712042 2.136905 3.491241 4.665463 19 H 4.892892 4.224158 2.781957 2.140090 3.453863 6 7 8 9 10 6 C 0.000000 7 H 4.924791 0.000000 8 H 2.180786 5.542508 0.000000 9 H 3.437029 3.734012 2.491850 0.000000 10 C 4.226228 1.079926 4.560770 2.654203 0.000000 11 C 3.655364 2.729337 5.274663 4.664887 2.963363 12 H 2.141287 4.941422 4.301066 4.971172 4.662883 13 H 1.087518 6.004384 2.468335 4.304824 5.311056 14 H 4.011617 3.756629 5.896055 5.611905 4.044029 15 O 2.678237 4.538929 3.853595 3.860661 4.023434 16 S 3.127805 4.424141 3.422144 2.945171 3.691853 17 O 3.748703 5.601400 3.325996 3.226557 4.745668 18 H 4.883052 1.799758 4.750140 2.461242 1.079542 19 H 4.580144 2.124147 5.969484 4.947254 2.731399 11 12 13 14 15 11 C 0.000000 12 H 2.660286 0.000000 13 H 4.542636 2.506155 0.000000 14 H 1.080782 2.466069 4.716882 0.000000 15 O 3.510559 2.623095 3.309854 3.898398 0.000000 16 S 4.259685 3.818766 3.838565 4.906025 1.429420 17 O 5.616443 4.861818 4.207145 6.252767 2.587207 18 H 4.041922 5.611176 5.941277 5.122697 4.712077 19 H 1.080189 3.738944 5.527252 1.801946 4.272450 16 17 18 19 16 S 0.000000 17 O 1.421063 0.000000 18 H 4.075594 4.889136 0.000000 19 H 4.821585 6.191989 3.754897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062939 0.9059071 0.8413923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8129204595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.393258856832E-03 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-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 -0.000054212 -0.000011635 0.000563907 2 6 0.002956971 -0.000133335 0.004010894 3 6 0.001154375 -0.000522041 0.001627656 4 6 0.001509976 -0.000559780 0.001843344 5 6 0.004132276 -0.001328246 0.004459040 6 6 0.000398946 -0.000321718 0.000598269 7 1 -0.000150436 -0.000010373 -0.000223334 8 1 -0.000108019 -0.000024512 -0.000086889 9 1 0.000353420 -0.000003264 0.000419875 10 6 -0.000265792 -0.000272678 -0.000769948 11 6 -0.000027194 0.000676643 -0.000826474 12 1 0.000594741 -0.000156177 0.000629400 13 1 -0.000086522 0.000017370 -0.000047006 14 1 0.000058577 0.000075657 -0.000050532 15 8 -0.003873755 0.001430185 -0.006443814 16 16 -0.005290829 -0.000560788 -0.005376899 17 8 -0.001088786 0.001620167 0.000041337 18 1 -0.000014982 -0.000014002 -0.000079001 19 1 -0.000198757 0.000098527 -0.000289824 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443814 RMS 0.001861770 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 = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005505072 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 2.12205 # 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 -0.522195 -0.357843 1.760649 2 6 0 -0.066305 0.825935 1.276644 3 6 0 1.124190 0.903451 0.407187 4 6 0 1.638579 -0.388707 -0.123461 5 6 0 0.866782 -1.605150 0.212768 6 6 0 -0.052084 -1.611666 1.208189 7 1 0 2.613125 2.196219 -0.422117 8 1 0 -1.311172 -0.399647 2.513944 9 1 0 -0.477392 1.774554 1.626908 10 6 0 1.722126 2.083669 0.177707 11 6 0 2.782706 -0.495722 -0.816858 12 1 0 1.117233 -2.510450 -0.341803 13 1 0 -0.526831 -2.529614 1.547335 14 1 0 3.160609 -1.435440 -1.193899 15 8 0 -0.696573 -0.791212 -1.283178 16 16 0 -1.395626 0.365458 -0.825010 17 8 0 -2.725820 0.516562 -0.350946 18 1 0 1.367250 3.019394 0.582565 19 1 0 3.420253 0.342380 -1.057381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357728 0.000000 3 C 2.476551 1.476226 0.000000 4 C 2.867013 2.518388 1.488575 0.000000 5 C 2.425070 2.812944 2.529256 1.479342 0.000000 6 C 1.448547 2.438603 2.889816 2.475330 1.354702 7 H 4.595425 3.455838 2.139141 2.778629 4.231217 8 H 1.091644 2.140714 3.473828 3.956900 3.390005 9 H 2.137057 1.091584 2.193537 3.495829 3.902434 10 C 3.674733 2.447048 1.342797 2.492052 3.786849 11 C 4.193438 3.774440 2.491314 1.342118 2.441664 12 H 3.426623 3.892506 3.495105 2.195739 1.090800 13 H 2.182227 3.397803 3.976398 3.473333 2.139593 14 H 4.842893 4.650847 3.490113 2.134963 2.696138 15 O 3.079464 3.092748 3.007390 2.638160 2.311802 16 S 2.823416 2.529048 2.856084 3.204267 3.174707 17 O 3.174805 3.133334 3.942972 4.463097 4.210252 18 H 4.045197 2.710736 2.137066 3.491023 4.666222 19 H 4.896377 4.223457 2.780588 2.140341 3.453457 6 7 8 9 10 6 C 0.000000 7 H 4.925569 0.000000 8 H 2.181580 5.546088 0.000000 9 H 3.438416 3.731970 2.491822 0.000000 10 C 4.226726 1.079970 4.563525 2.652096 0.000000 11 C 3.658166 2.726009 5.278571 4.664160 2.960954 12 H 2.139530 4.939320 4.302085 4.977943 4.662801 13 H 1.087673 6.005961 2.467039 4.305188 5.311880 14 H 4.015281 3.752910 5.900661 5.612136 4.041616 15 O 2.701003 4.540955 3.866419 3.885846 4.031034 16 S 3.138155 4.425392 3.426533 2.973316 3.698387 17 O 3.756211 5.597379 3.323893 3.248059 4.745474 18 H 4.883916 1.799780 4.753317 2.458248 1.079551 19 H 4.583473 2.119372 5.974224 4.944509 2.727850 11 12 13 14 15 11 C 0.000000 12 H 2.656804 0.000000 13 H 4.547434 2.504427 0.000000 14 H 1.080759 2.461118 4.723219 0.000000 15 O 3.522804 2.670554 3.326058 3.911630 0.000000 16 S 4.266164 3.849519 3.842430 4.913103 1.427052 17 O 5.620111 4.892029 4.209301 6.258668 2.587890 18 H 4.039547 5.612143 5.942206 5.120303 4.718165 19 H 1.080154 3.735585 5.532844 1.801858 4.276011 16 17 18 19 16 S 0.000000 17 O 1.420206 0.000000 18 H 4.081437 4.887620 0.000000 19 H 4.821537 6.188991 3.751087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983557 0.9000146 0.8385045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3507335392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000205 -0.000028 0.000113 Rot= 1.000000 0.000068 -0.000052 -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) = -0.146943260086E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014486 -0.000060509 0.000546104 2 6 0.002724993 -0.000202557 0.003663585 3 6 0.001196366 -0.000495020 0.001656805 4 6 0.001540135 -0.000518843 0.001840409 5 6 0.003757404 -0.001143718 0.004130284 6 6 0.000417875 -0.000290274 0.000624510 7 1 -0.000146110 -0.000013062 -0.000210752 8 1 -0.000092803 -0.000021230 -0.000073750 9 1 0.000335919 -0.000013415 0.000397287 10 6 -0.000270959 -0.000269580 -0.000747462 11 6 -0.000044120 0.000633189 -0.000803479 12 1 0.000549282 -0.000128965 0.000601190 13 1 -0.000062712 0.000010388 -0.000032721 14 1 0.000046093 0.000073679 -0.000064481 15 8 -0.003587957 0.001302483 -0.006075889 16 16 -0.005091078 -0.000535723 -0.005151953 17 8 -0.001043197 0.001596314 0.000058242 18 1 -0.000023182 -0.000012224 -0.000088327 19 1 -0.000191464 0.000089069 -0.000269603 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075889 RMS 0.001755074 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.005156349 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.42525 # 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 -0.522231 -0.357897 1.762862 2 6 0 -0.055756 0.824974 1.290805 3 6 0 1.128939 0.901346 0.413814 4 6 0 1.644476 -0.390665 -0.116007 5 6 0 0.881288 -1.609358 0.228875 6 6 0 -0.050285 -1.612945 1.210643 7 1 0 2.607130 2.195814 -0.432282 8 1 0 -1.315836 -0.400784 2.511124 9 1 0 -0.462292 1.774068 1.644963 10 6 0 1.721070 2.082749 0.174789 11 6 0 2.782656 -0.493377 -0.820110 12 1 0 1.142705 -2.517822 -0.315498 13 1 0 -0.529834 -2.529808 1.546386 14 1 0 3.162545 -1.432195 -1.197324 15 8 0 -0.707086 -0.787329 -1.300898 16 16 0 -1.403080 0.364612 -0.832636 17 8 0 -2.728936 0.521320 -0.350738 18 1 0 1.365928 3.019011 0.578178 19 1 0 3.412602 0.347627 -1.070250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356326 0.000000 3 C 2.476285 1.475957 0.000000 4 C 2.868074 2.519462 1.488550 0.000000 5 C 2.426754 2.816330 2.529658 1.478720 0.000000 6 C 1.450112 2.439242 2.889146 2.475113 1.353407 7 H 4.597064 3.455313 2.139292 2.777878 4.230247 8 H 1.091578 2.139968 3.474360 3.957950 3.390673 9 H 2.136064 1.091550 2.193032 3.496507 3.906160 10 C 3.675749 2.446344 1.342931 2.491627 3.786794 11 C 4.196710 3.774996 2.490502 1.342298 2.441512 12 H 3.428829 3.897538 3.496112 2.194623 1.090866 13 H 2.182685 3.397739 3.975810 3.473774 2.138768 14 H 4.847102 4.652210 3.489517 2.135079 2.696213 15 O 3.099228 3.121006 3.027020 2.662923 2.353480 16 S 2.834524 2.556603 2.872776 3.220497 3.200265 17 O 3.179603 3.151628 3.951223 4.473651 4.231956 18 H 4.046249 2.709765 2.137214 3.490756 4.666764 19 H 4.899714 4.222789 2.779238 2.140542 3.453268 6 7 8 9 10 6 C 0.000000 7 H 4.926225 0.000000 8 H 2.182247 5.549380 0.000000 9 H 3.439512 3.730170 2.491738 0.000000 10 C 4.227155 1.080010 4.566092 2.650239 0.000000 11 C 3.661003 2.722677 5.282360 4.663430 2.958583 12 H 2.138021 4.937261 4.303029 4.983949 4.662632 13 H 1.087809 6.007260 2.466021 4.305535 5.312582 14 H 4.019111 3.749163 5.905276 5.612323 4.039229 15 O 2.724127 4.542870 3.879627 3.911366 4.038681 16 S 3.148932 4.426665 3.431352 3.001691 3.705025 17 O 3.764063 5.593226 3.322255 3.269537 4.745186 18 H 4.884740 1.799795 4.756379 2.455667 1.079554 19 H 4.586709 2.114613 5.978669 4.941854 2.724344 11 12 13 14 15 11 C 0.000000 12 H 2.653761 0.000000 13 H 4.551916 2.502827 0.000000 14 H 1.080734 2.456819 4.729309 0.000000 15 O 3.534949 2.717968 3.342855 3.924363 0.000000 16 S 4.272784 3.880320 3.847073 4.920004 1.425007 17 O 5.623839 4.922117 4.212424 6.264382 2.589062 18 H 4.037226 5.612932 5.943125 5.117956 4.724039 19 H 1.080134 3.732677 5.537979 1.801788 4.279387 16 17 18 19 16 S 0.000000 17 O 1.419394 0.000000 18 H 4.087008 4.885617 0.000000 19 H 4.821570 6.185980 3.747330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904610 0.8940680 0.8355648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8882896470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000205 -0.000031 0.000112 Rot= 1.000000 0.000069 -0.000057 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247492087487E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-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 0.000032656 -0.000094222 0.000522582 2 6 0.002482760 -0.000247837 0.003311325 3 6 0.001201278 -0.000457562 0.001635226 4 6 0.001530136 -0.000474451 0.001793577 5 6 0.003405781 -0.000984630 0.003798668 6 6 0.000449909 -0.000264434 0.000641527 7 1 -0.000138711 -0.000014776 -0.000193363 8 1 -0.000078280 -0.000018682 -0.000063139 9 1 0.000312106 -0.000021128 0.000367903 10 6 -0.000271273 -0.000261408 -0.000698308 11 6 -0.000060173 0.000571782 -0.000755035 12 1 0.000500091 -0.000104160 0.000563969 13 1 -0.000041739 0.000005148 -0.000020216 14 1 0.000033952 0.000068828 -0.000072387 15 8 -0.003326860 0.001187827 -0.005682692 16 16 -0.004838795 -0.000498017 -0.004878151 17 8 -0.000981737 0.001541254 0.000067022 18 1 -0.000030072 -0.000011164 -0.000092425 19 1 -0.000181030 0.000077632 -0.000246083 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682692 RMS 0.001640345 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005107136 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.72847 # 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 -0.522055 -0.358151 1.765144 2 6 0 -0.045418 0.823816 1.304530 3 6 0 1.134001 0.899234 0.420794 4 6 0 1.650719 -0.392588 -0.108226 5 6 0 0.895476 -1.613238 0.244774 6 6 0 -0.048232 -1.614190 1.213410 7 1 0 2.601090 2.195340 -0.442274 8 1 0 -1.320080 -0.401887 2.508546 9 1 0 -0.447303 1.773275 1.662889 10 6 0 1.719950 2.081815 0.171895 11 6 0 2.782554 -0.491139 -0.823374 12 1 0 1.167805 -2.524766 -0.289154 13 1 0 -0.531981 -2.530159 1.545939 14 1 0 3.164068 -1.428993 -1.201270 15 8 0 -0.717604 -0.783530 -1.318740 16 16 0 -1.410691 0.363787 -0.840387 17 8 0 -2.732088 0.526236 -0.350491 18 1 0 1.364199 3.018666 0.573374 19 1 0 3.404923 0.352640 -1.082914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355137 0.000000 3 C 2.476048 1.475705 0.000000 4 C 2.869085 2.520397 1.488511 0.000000 5 C 2.428201 2.819148 2.529900 1.478171 0.000000 6 C 1.451397 2.439710 2.888462 2.474969 1.352346 7 H 4.598591 3.454910 2.139422 2.777078 4.229234 8 H 1.091514 2.139338 3.474786 3.958943 3.391271 9 H 2.135187 1.091515 2.192549 3.497071 3.909294 10 C 3.676746 2.445802 1.343050 2.491170 3.786619 11 C 4.199827 3.775514 2.489743 1.342460 2.441538 12 H 3.430742 3.901890 3.496991 2.193656 1.090929 13 H 2.183064 3.397672 3.975196 3.474141 2.138085 14 H 4.851167 4.653492 3.488969 2.135206 2.696572 15 O 3.119220 3.149118 3.047313 2.688333 2.394790 16 S 2.845991 2.583847 2.890110 3.237344 3.225618 17 O 3.184697 3.169518 3.959880 4.484632 4.253341 18 H 4.047365 2.709054 2.137349 3.490461 4.667142 19 H 4.902837 4.222173 2.777947 2.140704 3.453224 6 7 8 9 10 6 C 0.000000 7 H 4.926734 0.000000 8 H 2.182808 5.552341 0.000000 9 H 3.440379 3.728612 2.491627 0.000000 10 C 4.227490 1.080045 4.568424 2.648631 0.000000 11 C 3.663752 2.719437 5.285949 4.662730 2.956312 12 H 2.136725 4.935296 4.303872 4.989209 4.662405 13 H 1.087928 6.008283 2.465208 4.305856 5.313143 14 H 4.022915 3.745506 5.909760 5.612480 4.036934 15 O 2.747697 4.544842 3.893167 3.937059 4.046464 16 S 3.160185 4.428031 3.436542 3.030044 3.711772 17 O 3.772305 5.589017 3.321035 3.290752 4.744824 18 H 4.885484 1.799806 4.759246 2.453483 1.079552 19 H 4.589750 2.110002 5.982771 4.939360 2.720978 11 12 13 14 15 11 C 0.000000 12 H 2.651121 0.000000 13 H 4.556028 2.501374 0.000000 14 H 1.080708 2.453108 4.735029 0.000000 15 O 3.547110 2.765270 3.360291 3.936724 0.000000 16 S 4.279543 3.911041 3.852481 4.926735 1.423210 17 O 5.627606 4.951923 4.216452 6.269880 2.590587 18 H 4.035017 5.613569 5.943975 5.115717 4.729767 19 H 1.080124 3.730177 5.542618 1.801732 4.282724 16 17 18 19 16 S 0.000000 17 O 1.418619 0.000000 18 H 4.092324 4.883165 0.000000 19 H 4.821730 6.182999 3.743732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826181 0.8880825 0.8325685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4260658106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 -0.000060 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340736929957E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084242 -0.000116442 0.000497815 2 6 0.002242405 -0.000273438 0.002967698 3 6 0.001176554 -0.000414734 0.001574542 4 6 0.001489477 -0.000429480 0.001714465 5 6 0.003083871 -0.000849467 0.003476429 6 6 0.000490848 -0.000243224 0.000653794 7 1 -0.000129171 -0.000015485 -0.000173182 8 1 -0.000064466 -0.000016739 -0.000054139 9 1 0.000284832 -0.000026469 0.000334968 10 6 -0.000265385 -0.000249695 -0.000629188 11 6 -0.000071427 0.000499934 -0.000687712 12 1 0.000451059 -0.000082562 0.000522322 13 1 -0.000023144 0.000001171 -0.000008825 14 1 0.000023430 0.000062006 -0.000074504 15 8 -0.003097246 0.001084189 -0.005291156 16 16 -0.004558630 -0.000447986 -0.004580598 17 8 -0.000913395 0.001463913 0.000070359 18 1 -0.000035151 -0.000010807 -0.000091673 19 1 -0.000168703 0.000065312 -0.000221415 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291156 RMS 0.001524090 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 = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005225214 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.03168 # 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 -0.521614 -0.358569 1.767503 2 6 0 -0.035318 0.822500 1.317800 3 6 0 1.139306 0.897138 0.428020 4 6 0 1.657240 -0.394466 -0.100201 5 6 0 0.909415 -1.616848 0.260491 6 6 0 -0.045839 -1.615421 1.216506 7 1 0 2.595083 2.194826 -0.451927 8 1 0 -1.323878 -0.402978 2.506196 9 1 0 -0.432588 1.772214 1.680497 10 6 0 1.718789 2.080874 0.169112 11 6 0 2.782418 -0.489061 -0.826572 12 1 0 1.192462 -2.531282 -0.262908 13 1 0 -0.533257 -2.530653 1.546037 14 1 0 3.165215 -1.425935 -1.205526 15 8 0 -0.728234 -0.779790 -1.336739 16 16 0 -1.418442 0.363003 -0.848252 17 8 0 -2.735265 0.531266 -0.350215 18 1 0 1.362103 3.018328 0.568336 19 1 0 3.397286 0.357340 -1.095286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354120 0.000000 3 C 2.475817 1.475473 0.000000 4 C 2.870020 2.521208 1.488461 0.000000 5 C 2.429443 2.821496 2.530028 1.477687 0.000000 6 C 1.452459 2.440047 2.887772 2.474859 1.351472 7 H 4.599946 3.454595 2.139531 2.776274 4.228224 8 H 1.091451 2.138800 3.475110 3.959854 3.391794 9 H 2.134416 1.091480 2.192101 3.497538 3.911921 10 C 3.677655 2.445380 1.343155 2.490708 3.786368 11 C 4.202723 3.775997 2.489049 1.342605 2.441669 12 H 3.432391 3.905629 3.497753 2.192823 1.090987 13 H 2.183377 3.397598 3.974567 3.474431 2.137515 14 H 4.854985 4.654680 3.488474 2.135336 2.697089 15 O 3.139497 3.177113 3.068252 2.714403 2.435920 16 S 2.857821 2.610738 2.907962 3.254713 3.250852 17 O 3.190107 3.186975 3.968855 4.495952 4.274464 18 H 4.048435 2.708531 2.137469 3.490160 4.667392 19 H 4.905697 4.221626 2.776746 2.140833 3.453266 6 7 8 9 10 6 C 0.000000 7 H 4.927081 0.000000 8 H 2.183277 5.554938 0.000000 9 H 3.441065 3.727281 2.491513 0.000000 10 C 4.227711 1.080077 4.570482 2.647259 0.000000 11 C 3.666318 2.716377 5.289273 4.662083 2.954193 12 H 2.135617 4.933475 4.304600 4.993765 4.662150 13 H 1.088034 6.009037 2.464547 4.306145 5.313550 14 H 4.026539 3.742042 5.913990 5.612617 4.034785 15 O 2.771823 4.547051 3.907035 3.962808 4.054492 16 S 3.171975 4.429564 3.442090 3.058162 3.718646 17 O 3.780991 5.584836 3.320227 3.311505 4.744427 18 H 4.886108 1.799815 4.761841 2.451656 1.079549 19 H 4.592524 2.105658 5.986496 4.937081 2.717834 11 12 13 14 15 11 C 0.000000 12 H 2.648838 0.000000 13 H 4.559722 2.500077 0.000000 14 H 1.080682 2.449913 4.740273 0.000000 15 O 3.559420 2.812456 3.378452 3.948882 0.000000 16 S 4.286456 3.941616 3.858681 4.933342 1.421613 17 O 5.631412 4.981351 4.221369 6.275178 2.592348 18 H 4.032969 5.614082 5.944702 5.113637 4.735454 19 H 1.080122 3.728034 5.546733 1.801688 4.286173 16 17 18 19 16 S 0.000000 17 O 1.417877 0.000000 18 H 4.097427 4.880332 0.000000 19 H 4.822063 6.180094 3.740383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748305 0.8820654 0.8295075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9639980038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 -0.000061 -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) = -0.426752267839E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137400 -0.000130630 0.000475106 2 6 0.002010716 -0.000283888 0.002639747 3 6 0.001129478 -0.000370452 0.001485773 4 6 0.001426532 -0.000385758 0.001613104 5 6 0.002791879 -0.000734756 0.003169286 6 6 0.000536423 -0.000225807 0.000664540 7 1 -0.000118150 -0.000015337 -0.000151720 8 1 -0.000051377 -0.000015292 -0.000046014 9 1 0.000256050 -0.000029686 0.000300626 10 6 -0.000252286 -0.000235723 -0.000546747 11 6 -0.000075384 0.000424168 -0.000607702 12 1 0.000404279 -0.000064251 0.000479193 13 1 -0.000006554 -0.000001945 0.000001925 14 1 0.000015216 0.000054068 -0.000071772 15 8 -0.002899271 0.000989940 -0.004915563 16 16 -0.004267641 -0.000388420 -0.004276459 17 8 -0.000843788 0.001371781 0.000070445 18 1 -0.000038199 -0.000010982 -0.000086924 19 1 -0.000155323 0.000052968 -0.000196843 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915563 RMS 0.001410303 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005419761 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.33490 # 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 -0.520859 -0.359126 1.769959 2 6 0 -0.025483 0.821057 1.330589 3 6 0 1.144788 0.895076 0.435391 4 6 0 1.663975 -0.396295 -0.092015 5 6 0 0.923156 -1.620230 0.276036 6 6 0 -0.043024 -1.616655 1.219963 7 1 0 2.589195 2.194302 -0.461093 8 1 0 -1.327189 -0.404074 2.504088 9 1 0 -0.418294 1.770923 1.697611 10 6 0 1.717618 2.079931 0.166520 11 6 0 2.782276 -0.487182 -0.829628 12 1 0 1.216631 -2.537381 -0.236868 13 1 0 -0.533618 -2.531285 1.546749 14 1 0 3.166059 -1.423102 -1.209874 15 8 0 -0.739081 -0.776092 -1.354936 16 16 0 -1.426323 0.362282 -0.856223 17 8 0 -2.738463 0.536368 -0.349914 18 1 0 1.359704 3.017970 0.563250 19 1 0 3.389758 0.361663 -1.107289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353247 0.000000 3 C 2.475576 1.475260 0.000000 4 C 2.870859 2.521908 1.488405 0.000000 5 C 2.430508 2.823452 2.530074 1.477259 0.000000 6 C 1.453341 2.440284 2.887082 2.474755 1.350746 7 H 4.601089 3.454340 2.139622 2.775507 4.227257 8 H 1.091391 2.138337 3.475337 3.960666 3.392241 9 H 2.133744 1.091444 2.191697 3.497919 3.914113 10 C 3.678423 2.445040 1.343245 2.490263 3.786073 11 C 4.205348 3.776445 2.488428 1.342732 2.441848 12 H 3.433805 3.908820 3.498407 2.192110 1.091038 13 H 2.183634 3.397517 3.973929 3.474644 2.137036 14 H 4.858479 4.655765 3.488034 2.135462 2.697666 15 O 3.160135 3.205019 3.089827 2.741148 2.477028 16 S 2.870040 2.637228 2.926217 3.272521 3.276036 17 O 3.195864 3.203966 3.978067 4.507531 4.295367 18 H 4.049375 2.708132 2.137573 3.489865 4.667544 19 H 4.908260 4.221156 2.775658 2.140936 3.453348 6 7 8 9 10 6 C 0.000000 7 H 4.927263 0.000000 8 H 2.183668 5.557150 0.000000 9 H 3.441606 3.726157 2.491406 0.000000 10 C 4.227806 1.080104 4.572237 2.646100 0.000000 11 C 3.668631 2.713568 5.292284 4.661504 2.952266 12 H 2.134672 4.931838 4.305213 4.997666 4.661896 13 H 1.088127 6.009539 2.463997 4.306396 5.313794 14 H 4.029862 3.738858 5.917872 5.612740 4.032825 15 O 2.796631 4.549683 3.921266 3.988513 4.062889 16 S 3.184377 4.431344 3.448016 3.085848 3.725679 17 O 3.790173 5.580775 3.319857 3.331617 4.744044 18 H 4.886580 1.799821 4.764098 2.450138 1.079544 19 H 4.594980 2.101674 5.989823 4.935051 2.714974 11 12 13 14 15 11 C 0.000000 12 H 2.646870 0.000000 13 H 4.562968 2.498940 0.000000 14 H 1.080659 2.447167 4.744961 0.000000 15 O 3.572026 2.859549 3.397453 3.961033 0.000000 16 S 4.293553 3.972009 3.865737 4.939903 1.420181 17 O 5.635277 5.010338 4.227194 6.280322 2.594254 18 H 4.031118 5.614497 5.945264 5.111752 4.741228 19 H 1.080124 3.726200 5.550310 1.801653 4.289886 16 17 18 19 16 S 0.000000 17 O 1.417169 0.000000 18 H 4.102380 4.877211 0.000000 19 H 4.822620 6.177316 3.737350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4671004 0.8760183 0.8263703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5017026320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 -0.000061 -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) = -0.505799503685E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-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 0.000189588 -0.000139620 0.000456507 2 6 0.001791330 -0.000283180 0.002331076 3 6 0.001066580 -0.000327510 0.001378660 4 6 0.001348309 -0.000344399 0.001497919 5 6 0.002527426 -0.000636823 0.002879470 6 6 0.000582794 -0.000211534 0.000675650 7 1 -0.000106094 -0.000014572 -0.000130088 8 1 -0.000039077 -0.000014257 -0.000038288 9 1 0.000227044 -0.000031077 0.000266268 10 6 -0.000231577 -0.000220510 -0.000457059 11 6 -0.000071006 0.000349667 -0.000520472 12 1 0.000360723 -0.000048995 0.000436333 13 1 0.000008259 -0.000004496 0.000012277 14 1 0.000009527 0.000045761 -0.000065435 15 8 -0.002729566 0.000903978 -0.004562223 16 16 -0.003977447 -0.000323258 -0.003977194 17 8 -0.000776164 0.001271029 0.000068920 18 1 -0.000039227 -0.000011457 -0.000079242 19 1 -0.000141421 0.000041252 -0.000173078 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562223 RMS 0.001301409 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005630188 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 3.63812 # 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 -0.519743 -0.359806 1.772542 2 6 0 -0.015946 0.819515 1.342859 3 6 0 1.150387 0.893060 0.442812 4 6 0 1.670869 -0.398068 -0.083744 5 6 0 0.936731 -1.623416 0.291405 6 6 0 -0.039718 -1.617907 1.223820 7 1 0 2.583519 2.193787 -0.469634 8 1 0 -1.329962 -0.405192 2.502262 9 1 0 -0.404554 1.769440 1.714067 10 6 0 1.716481 2.078987 0.164197 11 6 0 2.782170 -0.485531 -0.832467 12 1 0 1.240278 -2.543075 -0.211130 13 1 0 -0.533010 -2.532053 1.548164 14 1 0 3.166696 -1.420554 -1.214108 15 8 0 -0.750238 -0.772428 -1.373369 16 16 0 -1.434325 0.361647 -0.864299 17 8 0 -2.741681 0.541506 -0.349591 18 1 0 1.357085 3.017566 0.558288 19 1 0 3.382411 0.365572 -1.118847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352493 0.000000 3 C 2.475316 1.475068 0.000000 4 C 2.871593 2.522509 1.488347 0.000000 5 C 2.431418 2.825077 2.530065 1.476880 0.000000 6 C 1.454076 2.440442 2.886395 2.474639 1.350140 7 H 4.602002 3.454124 2.139699 2.774807 4.226362 8 H 1.091332 2.137934 3.475475 3.961372 3.392617 9 H 2.133161 1.091407 2.191341 3.498228 3.915927 10 C 3.679019 2.444753 1.343321 2.489851 3.785760 11 C 4.207673 3.776856 2.487884 1.342842 2.442032 12 H 3.435010 3.911520 3.498963 2.191504 1.091080 13 H 2.183845 3.397427 3.973289 3.474780 2.136632 14 H 4.861595 4.656738 3.487649 2.135579 2.698235 15 O 3.181217 3.232857 3.112031 2.768581 2.518238 16 S 2.882686 2.663266 2.944770 3.290693 3.301217 17 O 3.202002 3.220451 3.987441 4.519300 4.316072 18 H 4.050128 2.707802 2.137658 3.489588 4.667616 19 H 4.910510 4.220769 2.774698 2.141018 3.453439 6 7 8 9 10 6 C 0.000000 7 H 4.927288 0.000000 8 H 2.183992 5.558974 0.000000 9 H 3.442029 3.725211 2.491317 0.000000 10 C 4.227772 1.080127 4.573676 2.645129 0.000000 11 C 3.670646 2.711061 5.294951 4.661002 2.950557 12 H 2.133872 4.930413 4.305714 5.000964 4.661662 13 H 1.088209 6.009810 2.463528 4.306607 5.313874 14 H 4.032807 3.736013 5.921343 5.612852 4.031084 15 O 2.822245 4.552923 3.935919 4.014082 4.071778 16 S 3.197468 4.433459 3.454369 3.112921 3.732913 17 O 3.799907 5.576934 3.319978 3.350920 4.743736 18 H 4.886880 1.799827 4.765976 2.448880 1.079539 19 H 4.597091 2.098112 5.992743 4.933290 2.712437 11 12 13 14 15 11 C 0.000000 12 H 2.645180 0.000000 13 H 4.565750 2.497957 0.000000 14 H 1.080638 2.444812 4.749042 0.000000 15 O 3.585080 2.906570 3.417429 3.973388 0.000000 16 S 4.300878 4.002192 3.873737 4.946514 1.418891 17 O 5.639229 5.038830 4.233965 6.285379 2.596226 18 H 4.029486 5.614835 5.945635 5.110087 4.747227 19 H 1.080129 3.724635 5.553350 1.801625 4.294021 16 17 18 19 16 S 0.000000 17 O 1.416494 0.000000 18 H 4.107265 4.873910 0.000000 19 H 4.823458 6.174723 3.734675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594306 0.8699391 0.8231443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0386616394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000209 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -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) = -0.578250847320E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238723 -0.000145515 0.000442916 2 6 0.001586097 -0.000274536 0.002043572 3 6 0.000993441 -0.000287692 0.001261369 4 6 0.001260415 -0.000306040 0.001375778 5 6 0.002287443 -0.000552477 0.002607430 6 6 0.000626683 -0.000199865 0.000687776 7 1 -0.000093350 -0.000013435 -0.000109077 8 1 -0.000027676 -0.000013574 -0.000030710 9 1 0.000198663 -0.000030943 0.000232819 10 6 -0.000203553 -0.000204808 -0.000365335 11 6 -0.000058476 0.000280192 -0.000430684 12 1 0.000320738 -0.000036471 0.000394706 13 1 0.000021397 -0.000006661 0.000022277 14 1 0.000006240 0.000037658 -0.000056759 15 8 -0.002583065 0.000825511 -0.004232602 16 16 -0.003695787 -0.000256581 -0.003690183 17 8 -0.000712191 0.001166618 0.000066913 18 1 -0.000038404 -0.000012013 -0.000069709 19 1 -0.000127338 0.000030633 -0.000150496 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232602 RMS 0.001198803 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005814284 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 3.94133 # 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 -0.518227 -0.360598 1.775287 2 6 0 -0.006741 0.817897 1.354569 3 6 0 1.156045 0.891101 0.450199 4 6 0 1.677869 -0.399783 -0.075459 5 6 0 0.950154 -1.626429 0.306583 6 6 0 -0.035859 -1.619191 1.228122 7 1 0 2.578156 2.193292 -0.477429 8 1 0 -1.332142 -0.406350 2.500775 9 1 0 -0.391496 1.767805 1.729704 10 6 0 1.715431 2.078042 0.162209 11 6 0 2.782147 -0.484123 -0.835022 12 1 0 1.263365 -2.548377 -0.185796 13 1 0 -0.531371 -2.532962 1.550378 14 1 0 3.167236 -1.418327 -1.218048 15 8 0 -0.761789 -0.768791 -1.392069 16 16 0 -1.442444 0.361114 -0.872481 17 8 0 -2.744920 0.546643 -0.349243 18 1 0 1.354345 3.017096 0.553603 19 1 0 3.375320 0.369046 -1.129880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351840 0.000000 3 C 2.475034 1.474896 0.000000 4 C 2.872218 2.523022 1.488287 0.000000 5 C 2.432193 2.826421 2.530015 1.476545 0.000000 6 C 1.454690 2.440540 2.885717 2.474498 1.349633 7 H 4.602681 3.453929 2.139765 2.774191 4.225557 8 H 1.091276 2.137581 3.475530 3.961968 3.392926 9 H 2.132659 1.091369 2.191033 3.498474 3.917413 10 C 3.679431 2.444497 1.343384 2.489481 3.785446 11 C 4.209684 3.777230 2.487417 1.342937 2.442196 12 H 3.436028 3.913783 3.499430 2.190991 1.091112 13 H 2.184015 3.397328 3.972653 3.474844 2.136292 14 H 4.864307 4.657595 3.487319 2.135686 2.698751 15 O 3.202825 3.260629 3.134850 2.796706 2.559632 16 S 2.895811 2.688800 2.963530 3.309164 3.326416 17 O 3.208562 3.236383 3.996909 4.531197 4.336580 18 H 4.050661 2.707504 2.137725 3.489334 4.667624 19 H 4.912441 4.220461 2.773873 2.141084 3.453516 6 7 8 9 10 6 C 0.000000 7 H 4.927170 0.000000 8 H 2.184257 5.560419 0.000000 9 H 3.442354 3.724420 2.491247 0.000000 10 C 4.227613 1.080146 4.574799 2.644320 0.000000 11 C 3.672343 2.708882 5.297260 4.660581 2.949076 12 H 2.133198 4.929214 4.306111 5.003711 4.661461 13 H 1.088283 6.009878 2.463121 4.306776 5.313802 14 H 4.035333 3.733540 5.924368 5.612954 4.029572 15 O 2.848782 4.556944 3.951063 4.039419 4.081282 16 S 3.211327 4.436007 3.461217 3.139209 3.740401 17 O 3.810240 5.573421 3.320653 3.369252 4.743574 18 H 4.887003 1.799831 4.767459 2.447836 1.079534 19 H 4.598847 2.095003 5.995255 4.931799 2.710239 11 12 13 14 15 11 C 0.000000 12 H 2.643735 0.000000 13 H 4.568071 2.497121 0.000000 14 H 1.080619 2.442802 4.752503 0.000000 15 O 3.598725 2.953518 3.438515 3.986153 0.000000 16 S 4.308480 4.032130 3.882779 4.953279 1.417727 17 O 5.643309 5.066775 4.241736 6.290431 2.598204 18 H 4.028081 5.615111 5.945807 5.108649 4.753589 19 H 1.080135 3.723305 5.555867 1.801603 4.298731 16 17 18 19 16 S 0.000000 17 O 1.415854 0.000000 18 H 4.112175 4.870548 0.000000 19 H 4.824641 6.172379 3.732375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518257 0.8638247 0.8198160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5743750921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 -0.000058 -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) = -0.644540195162E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-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 0.000283166 -0.000149674 0.000434257 2 6 0.001395961 -0.000260475 0.001778304 3 6 0.000914626 -0.000251957 0.001140461 4 6 0.001167267 -0.000270946 0.001252042 5 6 0.002068947 -0.000479216 0.002352851 6 6 0.000665441 -0.000190308 0.000700540 7 1 -0.000080228 -0.000012135 -0.000089256 8 1 -0.000017278 -0.000013184 -0.000023209 9 1 0.000171494 -0.000029591 0.000200928 10 6 -0.000169179 -0.000189111 -0.000275776 11 6 -0.000038897 0.000218140 -0.000342165 12 1 0.000284357 -0.000026387 0.000354823 13 1 0.000032886 -0.000008534 0.000031812 14 1 0.000005021 0.000030173 -0.000046860 15 8 -0.002454159 0.000753880 -0.003925362 16 16 -0.003427604 -0.000191998 -0.003419900 17 8 -0.000652502 0.001062402 0.000065098 18 1 -0.000036004 -0.000012476 -0.000059273 19 1 -0.000113315 0.000021398 -0.000129317 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925362 RMS 0.001103187 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005941791 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.24453 # 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 -0.516278 -0.361497 1.778235 2 6 0 0.002094 0.816224 1.365678 3 6 0 1.161710 0.889205 0.457478 4 6 0 1.684927 -0.401436 -0.067223 5 6 0 0.963424 -1.629283 0.321539 6 6 0 -0.031401 -1.620520 1.232913 7 1 0 2.573213 2.192820 -0.484372 8 1 0 -1.333675 -0.407562 2.499693 9 1 0 -0.379238 1.766055 1.744372 10 6 0 1.714525 2.077095 0.160615 11 6 0 2.782258 -0.482962 -0.837231 12 1 0 1.285845 -2.553296 -0.160974 13 1 0 -0.528646 -2.534019 1.553486 14 1 0 3.167792 -1.416437 -1.221541 15 8 0 -0.773798 -0.765181 -1.411051 16 16 0 -1.450679 0.360699 -0.880773 17 8 0 -2.748181 0.551750 -0.348866 18 1 0 1.351594 3.016548 0.549324 19 1 0 3.368563 0.372082 -1.140303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351274 0.000000 3 C 2.474731 1.474741 0.000000 4 C 2.872736 2.523455 1.488228 0.000000 5 C 2.432851 2.827523 2.529936 1.476248 0.000000 6 C 1.455204 2.440588 2.885053 2.474328 1.349206 7 H 4.603138 3.453744 2.139821 2.773668 4.224853 8 H 1.091221 2.137270 3.475513 3.962456 3.393173 9 H 2.132230 1.091330 2.190772 3.498667 3.918611 10 C 3.679662 2.444257 1.343435 2.489158 3.785141 11 C 4.211384 3.777566 2.487025 1.343017 2.442326 12 H 3.436882 3.915655 3.499816 2.190561 1.091135 13 H 2.184151 3.397218 3.972027 3.474840 2.136005 14 H 4.866613 4.658338 3.487041 2.135782 2.699191 15 O 3.225030 3.288324 3.158257 2.825510 2.601246 16 S 2.909467 2.713779 2.982417 3.327872 3.351638 17 O 3.215582 3.251710 4.006409 4.543163 4.356875 18 H 4.050970 2.707214 2.137775 3.489106 4.667581 19 H 4.914060 4.220226 2.773178 2.141135 3.453568 6 7 8 9 10 6 C 0.000000 7 H 4.926930 0.000000 8 H 2.184472 5.561511 0.000000 9 H 3.442596 3.723761 2.491199 0.000000 10 C 4.227344 1.080159 4.575624 2.643649 0.000000 11 C 3.673719 2.707032 5.299213 4.660237 2.947820 12 H 2.132635 4.928238 4.306415 5.005961 4.661300 13 H 1.088348 6.009776 2.462762 4.306901 5.313595 14 H 4.037428 3.731444 5.926940 5.613048 4.028288 15 O 2.876335 4.561906 3.966771 4.064422 4.091506 16 S 3.226027 4.439088 3.468641 3.164553 3.748203 17 O 3.821214 5.570341 3.321956 3.386454 4.743627 18 H 4.886959 1.799835 4.768558 2.446968 1.079530 19 H 4.600257 2.092347 5.997371 4.930570 2.708375 11 12 13 14 15 11 C 0.000000 12 H 2.642510 0.000000 13 H 4.569951 2.496422 0.000000 14 H 1.080604 2.441101 4.755357 0.000000 15 O 3.613094 3.000363 3.460833 3.999522 0.000000 16 S 4.316412 4.061778 3.892963 4.960303 1.416675 17 O 5.647555 5.094112 4.250559 6.295558 2.600141 18 H 4.026898 5.615338 5.945792 5.107435 4.760445 19 H 1.080142 3.722182 5.557891 1.801585 4.304163 16 17 18 19 16 S 0.000000 17 O 1.415252 0.000000 18 H 4.117213 4.867251 0.000000 19 H 4.826238 6.170349 3.730443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442932 0.8576722 0.8163726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1084782942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 -0.000055 -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) = -0.705129649862E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321742 -0.000152851 0.000429726 2 6 0.001221425 -0.000242949 0.001535967 3 6 0.000833793 -0.000220656 0.001020947 4 6 0.001072255 -0.000239165 0.001130702 5 6 0.001869404 -0.000415199 0.002115210 6 6 0.000697003 -0.000182330 0.000712799 7 1 -0.000067048 -0.000010817 -0.000071011 8 1 -0.000007979 -0.000013031 -0.000015831 9 1 0.000145979 -0.000027335 0.000171081 10 6 -0.000129988 -0.000173710 -0.000191550 11 6 -0.000013943 0.000164734 -0.000257937 12 1 0.000251460 -0.000018419 0.000316977 13 1 0.000042713 -0.000010135 0.000040678 14 1 0.000005429 0.000023562 -0.000036639 15 8 -0.002337411 0.000688416 -0.003637754 16 16 -0.003175811 -0.000132310 -0.003168770 17 8 -0.000597115 0.000961239 0.000063783 18 1 -0.000032366 -0.000012731 -0.000048690 19 1 -0.000099543 0.000013688 -0.000109688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637754 RMS 0.001014765 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005995009 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.54773 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513870 -0.362501 1.781426 2 6 0 0.010526 0.814515 1.376145 3 6 0 1.167337 0.887376 0.464589 4 6 0 1.691996 -0.403025 -0.059096 5 6 0 0.976527 -1.631988 0.336233 6 6 0 -0.026311 -1.621904 1.238232 7 1 0 2.568797 2.192366 -0.490374 8 1 0 -1.334518 -0.408845 2.499086 9 1 0 -0.367883 1.764228 1.757939 10 6 0 1.713827 2.076144 0.159460 11 6 0 2.782553 -0.482040 -0.839043 12 1 0 1.307668 -2.557844 -0.136780 13 1 0 -0.524794 -2.535231 1.557572 14 1 0 3.168475 -1.414880 -1.224465 15 8 0 -0.786306 -0.761600 -1.430307 16 16 0 -1.459029 0.360411 -0.889182 17 8 0 -2.751463 0.556799 -0.348455 18 1 0 1.348943 3.015917 0.545552 19 1 0 3.362219 0.374694 -1.150033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350782 0.000000 3 C 2.474411 1.474603 0.000000 4 C 2.873153 2.523819 1.488170 0.000000 5 C 2.433405 2.828418 2.529838 1.475985 0.000000 6 C 1.455634 2.440597 2.884407 2.474127 1.348846 7 H 4.603396 3.453566 2.139870 2.773235 4.224250 8 H 1.091168 2.136996 3.475435 3.962842 3.393367 9 H 2.131864 1.091291 2.190553 3.498815 3.919562 10 C 3.679729 2.444027 1.343475 2.488880 3.784852 11 C 4.212784 3.777863 2.486701 1.343084 2.442414 12 H 3.437592 3.917182 3.500125 2.190202 1.091148 13 H 2.184258 3.397099 3.971418 3.474777 2.135762 14 H 4.868526 4.658972 3.486810 2.135866 2.699547 15 O 3.247882 3.315909 3.182212 2.854956 2.643070 16 S 2.923709 2.738158 3.001364 3.346765 3.376867 17 O 3.223093 3.266382 4.015883 4.555142 4.376927 18 H 4.051070 2.706920 2.137808 3.488904 4.667497 19 H 4.915381 4.220054 2.772607 2.141175 3.453590 6 7 8 9 10 6 C 0.000000 7 H 4.926593 0.000000 8 H 2.184644 5.562287 0.000000 9 H 3.442769 3.723211 2.491171 0.000000 10 C 4.226984 1.080169 4.576181 2.643094 0.000000 11 C 3.674790 2.705496 5.300824 4.659966 2.946776 12 H 2.132168 4.927470 4.306638 5.007767 4.661176 13 H 1.088407 6.009539 2.462441 4.306985 5.313278 14 H 4.039108 3.729708 5.929072 5.613136 4.027220 15 O 2.904964 4.567943 3.983102 4.088985 4.102538 16 S 3.241627 4.442802 3.476725 3.188817 3.756382 17 O 3.832855 5.567799 3.323957 3.402387 4.743965 18 H 4.886769 1.799839 4.769304 2.446242 1.079528 19 H 4.601341 2.090119 5.999111 4.929580 2.706824 11 12 13 14 15 11 C 0.000000 12 H 2.641481 0.000000 13 H 4.571422 2.495848 0.000000 14 H 1.080591 2.439678 4.757642 0.000000 15 O 3.628292 3.047036 3.484476 4.013657 0.000000 16 S 4.324727 4.091080 3.904374 4.967683 1.415727 17 O 5.652008 5.120776 4.260474 6.300840 2.602004 18 H 4.025921 5.615522 5.945613 5.106429 4.767908 19 H 1.080148 3.721241 5.559465 1.801569 4.310449 16 17 18 19 16 S 0.000000 17 O 1.414687 0.000000 18 H 4.122485 4.864138 0.000000 19 H 4.828321 6.168695 3.728853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368433 0.8514811 0.8128026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6408224978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760485562398E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353697 -0.000155275 0.000428069 2 6 0.001062782 -0.000223513 0.001317034 3 6 0.000753809 -0.000193687 0.000906475 4 6 0.000977973 -0.000210589 0.001014587 5 6 0.001686769 -0.000359061 0.001894066 6 6 0.000719906 -0.000175382 0.000722963 7 1 -0.000054153 -0.000009565 -0.000054586 8 1 0.000000162 -0.000013044 -0.000008700 9 1 0.000122466 -0.000024502 0.000143645 10 6 -0.000087905 -0.000158755 -0.000114857 11 6 0.000014423 0.000120276 -0.000180291 12 1 0.000221868 -0.000012319 0.000281348 13 1 0.000050859 -0.000011434 0.000048617 14 1 0.000006987 0.000017941 -0.000026764 15 8 -0.002228030 0.000628370 -0.003366579 16 16 -0.002941845 -0.000079371 -0.002937778 17 8 -0.000545721 0.000865109 0.000062993 18 1 -0.000027851 -0.000012723 -0.000038515 19 1 -0.000086195 0.000007522 -0.000091725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366579 RMS 0.000933401 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005963367 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 4.85092 # 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 -0.510988 -0.363610 1.784899 2 6 0 0.018527 0.812784 1.385942 3 6 0 1.172887 0.885617 0.471480 4 6 0 1.699037 -0.404548 -0.051129 5 6 0 0.989437 -1.634550 0.350618 6 6 0 -0.020577 -1.623352 1.244104 7 1 0 2.565006 2.191919 -0.495372 8 1 0 -1.334635 -0.410213 2.499019 9 1 0 -0.357511 1.762360 1.770301 10 6 0 1.713395 2.075187 0.158776 11 6 0 2.783081 -0.481341 -0.840417 12 1 0 1.328779 -2.562028 -0.113332 13 1 0 -0.519797 -2.536601 1.562693 14 1 0 3.169387 -1.413638 -1.226737 15 8 0 -0.799334 -0.758053 -1.449810 16 16 0 -1.467497 0.360255 -0.897715 17 8 0 -2.754765 0.561769 -0.348003 18 1 0 1.346503 3.015203 0.542361 19 1 0 3.356363 0.376906 -1.158993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350354 0.000000 3 C 2.474080 1.474480 0.000000 4 C 2.873480 2.524121 1.488113 0.000000 5 C 2.433871 2.829136 2.529725 1.475751 0.000000 6 C 1.455992 2.440575 2.883788 2.473901 1.348544 7 H 4.603489 3.453392 2.139912 2.772885 4.223741 8 H 1.091116 2.136752 3.475306 3.963137 3.393514 9 H 2.131553 1.091252 2.190372 3.498927 3.920302 10 C 3.679659 2.443804 1.343506 2.488644 3.784583 11 C 4.213910 3.778120 2.486438 1.343139 2.442461 12 H 3.438177 3.918410 3.500366 2.189904 1.091154 13 H 2.184340 3.396971 3.970832 3.474666 2.135558 14 H 4.870079 4.659503 3.486622 2.135941 2.699821 15 O 3.271401 3.343339 3.206659 2.884984 2.685049 16 S 2.938589 2.761909 3.020319 3.365794 3.402074 17 O 3.231119 3.280354 4.025279 4.567084 4.396696 18 H 4.050994 2.706621 2.137826 3.488725 4.667383 19 H 4.916428 4.219933 2.772147 2.141205 3.453581 6 7 8 9 10 6 C 0.000000 7 H 4.926186 0.000000 8 H 2.184781 5.562793 0.000000 9 H 3.442885 3.722755 2.491159 0.000000 10 C 4.226557 1.080175 4.576509 2.642636 0.000000 11 C 3.675583 2.704243 5.302120 4.659760 2.945920 12 H 2.131784 4.926887 4.306792 5.009189 4.661087 13 H 1.088459 6.009205 2.462152 4.307029 5.312882 14 H 4.040408 3.728299 5.930795 5.613217 4.026345 15 O 2.934685 4.575158 4.000099 4.113004 4.114438 16 S 3.258169 4.447242 3.485553 3.211896 3.765002 17 O 3.845171 5.565884 3.326718 3.416937 4.744651 18 H 4.886465 1.799843 4.769746 2.445632 1.079526 19 H 4.602133 2.088279 6.000506 4.928804 2.705553 11 12 13 14 15 11 C 0.000000 12 H 2.640626 0.000000 13 H 4.572531 2.495384 0.000000 14 H 1.080580 2.438505 4.759416 0.000000 15 O 3.644397 3.093439 3.509494 4.028684 0.000000 16 S 4.333472 4.119970 3.917080 4.975504 1.414872 17 O 5.656703 5.146698 4.271503 6.306344 2.603769 18 H 4.025127 5.615669 5.945307 5.105609 4.776067 19 H 1.080153 3.720461 5.560640 1.801554 4.317699 16 17 18 19 16 S 0.000000 17 O 1.414160 0.000000 18 H 4.128095 4.861325 0.000000 19 H 4.830960 6.167476 3.727566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294884 0.8452539 0.8090965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1715107072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.811061023222E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378659 -0.000156809 0.000427816 2 6 0.000920173 -0.000203418 0.001121745 3 6 0.000676858 -0.000170670 0.000799557 4 6 0.000886454 -0.000185027 0.000905551 5 6 0.001519428 -0.000309826 0.001689189 6 6 0.000733268 -0.000168911 0.000729250 7 1 -0.000041887 -0.000008421 -0.000040116 8 1 0.000007124 -0.000013146 -0.000001967 9 1 0.000101237 -0.000021418 0.000118887 10 6 -0.000045032 -0.000144327 -0.000047054 11 6 0.000044174 0.000084415 -0.000110837 12 1 0.000195374 -0.000007819 0.000248093 13 1 0.000057326 -0.000012378 0.000055373 14 1 0.000009247 0.000013332 -0.000017681 15 8 -0.002122116 0.000572904 -0.003108875 16 16 -0.002726130 -0.000034083 -0.002726892 17 8 -0.000497879 0.000775241 0.000062582 18 1 -0.000022825 -0.000012442 -0.000029099 19 1 -0.000073452 0.000002804 -0.000075520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108875 RMS 0.000858731 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005850700 at pt 71 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.15411 # 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 -0.507629 -0.364821 1.788683 2 6 0 0.026078 0.811046 1.395055 3 6 0 1.178329 0.883930 0.478117 4 6 0 1.706014 -0.406003 -0.043364 5 6 0 1.002125 -1.636975 0.364644 6 6 0 -0.014203 -1.624868 1.250539 7 1 0 2.561921 2.191469 -0.499327 8 1 0 -1.334005 -0.411675 2.499549 9 1 0 -0.348174 1.760481 1.781391 10 6 0 1.713281 2.074222 0.158584 11 6 0 2.783882 -0.480843 -0.841326 12 1 0 1.349127 -2.565860 -0.090742 13 1 0 -0.513664 -2.538128 1.568881 14 1 0 3.170610 -1.412683 -1.228302 15 8 0 -0.812879 -0.754550 -1.469505 16 16 0 -1.476086 0.360231 -0.906386 17 8 0 -2.758081 0.566641 -0.347506 18 1 0 1.344372 3.014411 0.539802 19 1 0 3.351063 0.378752 -1.167119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349982 0.000000 3 C 2.473745 1.474370 0.000000 4 C 2.873727 2.524369 1.488059 0.000000 5 C 2.434260 2.829704 2.529602 1.475541 0.000000 6 C 1.456292 2.440530 2.883199 2.473654 1.348288 7 H 4.603450 3.453223 2.139950 2.772606 4.223316 8 H 1.091065 2.136534 3.475140 3.963351 3.393624 9 H 2.131288 1.091214 2.190223 3.499010 3.920866 10 C 3.679483 2.443589 1.343530 2.488444 3.784335 11 C 4.214790 3.778341 2.486229 1.343185 2.442471 12 H 3.438656 3.919381 3.500546 2.189657 1.091153 13 H 2.184402 3.396838 3.970275 3.474516 2.135387 14 H 4.871310 4.659942 3.486471 2.136007 2.700021 15 O 3.295581 3.370556 3.231526 2.915508 2.727090 16 S 2.954150 2.785024 3.039248 3.384919 3.427226 17 O 3.239669 3.293599 4.034557 4.578939 4.416134 18 H 4.050780 2.706321 2.137832 3.488567 4.667248 19 H 4.917233 4.219851 2.771783 2.141228 3.453544 6 7 8 9 10 6 C 0.000000 7 H 4.925736 0.000000 8 H 2.184889 5.563080 0.000000 9 H 3.442953 3.722376 2.491159 0.000000 10 C 4.226090 1.080178 4.576653 2.642259 0.000000 11 C 3.676136 2.703236 5.303133 4.659609 2.945227 12 H 2.131472 4.926459 4.306892 5.010284 4.661023 13 H 1.088507 6.008810 2.461891 4.307039 5.312438 14 H 4.041375 3.727173 5.932154 5.613294 4.025639 15 O 2.965464 4.583618 4.017776 4.136382 4.127241 16 S 3.275675 4.452486 3.495199 3.233733 3.774121 17 O 3.858151 5.564669 3.330287 3.430030 4.745736 18 H 4.886080 1.799847 4.769944 2.445117 1.079526 19 H 4.602671 2.086776 6.001591 4.928209 2.704522 11 12 13 14 15 11 C 0.000000 12 H 2.639923 0.000000 13 H 4.573328 2.495017 0.000000 14 H 1.080571 2.437552 4.760749 0.000000 15 O 3.661450 3.139443 3.535883 4.044689 0.000000 16 S 4.342691 4.148387 3.931117 4.983838 1.414102 17 O 5.661664 5.171813 4.283636 6.312124 2.605425 18 H 4.024488 5.615784 5.944913 5.104948 4.784988 19 H 1.080157 3.719822 5.561475 1.801540 4.325995 16 17 18 19 16 S 0.000000 17 O 1.413670 0.000000 18 H 4.134140 4.858911 0.000000 19 H 4.834222 6.166743 3.726538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222425 0.8389963 0.8052472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7008904315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857283497322E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-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 0.000396612 -0.000157143 0.000427519 2 6 0.000793591 -0.000183657 0.000950057 3 6 0.000604579 -0.000151077 0.000701777 4 6 0.000799231 -0.000162257 0.000804761 5 6 0.001366158 -0.000266720 0.001500469 6 6 0.000736796 -0.000162408 0.000730078 7 1 -0.000030585 -0.000007392 -0.000027637 8 1 0.000012919 -0.000013257 0.000004201 9 1 0.000082495 -0.000018385 0.000096991 10 6 -0.000003431 -0.000130492 0.000011205 11 6 0.000073404 0.000056344 -0.000050573 12 1 0.000171757 -0.000004654 0.000217350 13 1 0.000062136 -0.000012917 0.000060714 14 1 0.000011804 0.000009678 -0.000009688 15 8 -0.002016873 0.000521116 -0.002862365 16 16 -0.002528359 0.000003480 -0.002535336 17 8 -0.000453132 0.000692262 0.000062263 18 1 -0.000017619 -0.000011918 -0.000020662 19 1 -0.000061484 -0.000000602 -0.000061124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862365 RMS 0.000790261 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005669906 at pt 71 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 5.45729 # 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 -0.503798 -0.366133 1.792799 2 6 0 0.033178 0.809312 1.403488 3 6 0 1.183643 0.882312 0.484478 4 6 0 1.712896 -0.407390 -0.035834 5 6 0 1.014563 -1.639267 0.378266 6 6 0 -0.007214 -1.626451 1.257529 7 1 0 2.559598 2.191008 -0.502230 8 1 0 -1.332623 -0.413239 2.500715 9 1 0 -0.339885 1.758616 1.791189 10 6 0 1.713527 2.073251 0.158892 11 6 0 2.784987 -0.480520 -0.841760 12 1 0 1.368672 -2.569356 -0.069107 13 1 0 -0.506433 -2.539806 1.576125 14 1 0 3.172211 -1.411977 -1.229141 15 8 0 -0.826917 -0.751105 -1.489322 16 16 0 -1.484801 0.360336 -0.915208 17 8 0 -2.761407 0.571402 -0.346957 18 1 0 1.342633 3.013551 0.537905 19 1 0 3.346373 0.380274 -1.174369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349658 0.000000 3 C 2.473414 1.474272 0.000000 4 C 2.873906 2.524572 1.488007 0.000000 5 C 2.434584 2.830148 2.529473 1.475354 0.000000 6 C 1.456541 2.440467 2.882645 2.473394 1.348072 7 H 4.603317 3.453063 2.139984 2.772382 4.222963 8 H 1.091015 2.136340 3.474947 3.963496 3.393703 9 H 2.131063 1.091177 2.190100 3.499071 3.921287 10 C 3.679236 2.443386 1.343547 2.488272 3.784107 11 C 4.215459 3.778526 2.486066 1.343222 2.442449 12 H 3.439045 3.920137 3.500672 2.189451 1.091146 13 H 2.184447 3.396700 3.969753 3.474339 2.135244 14 H 4.872264 4.660299 3.486353 2.136066 2.700159 15 O 3.320381 3.397501 3.256730 2.946424 2.769073 16 S 2.970426 2.807524 3.058132 3.404110 3.452291 17 O 3.248743 3.306110 4.043682 4.590666 4.435195 18 H 4.050472 2.706026 2.137828 3.488424 4.667101 19 H 4.917828 4.219796 2.771501 2.141243 3.453484 6 7 8 9 10 6 C 0.000000 7 H 4.925269 0.000000 8 H 2.184972 5.563197 0.000000 9 H 3.442985 3.722060 2.491166 0.000000 10 C 4.225607 1.080178 4.576657 2.641947 0.000000 11 C 3.676488 2.702433 5.303902 4.659504 2.944670 12 H 2.131219 4.926151 4.306950 5.011108 4.660977 13 H 1.088549 6.008386 2.461654 4.307020 5.311974 14 H 4.042063 3.726285 5.933197 5.613365 4.025073 15 O 2.997221 4.593350 4.036123 4.159045 4.140948 16 S 3.294142 4.458596 3.505725 3.254321 3.783791 17 O 3.871758 5.564201 3.334693 3.441645 4.747259 18 H 4.885649 1.799850 4.769958 2.444677 1.079526 19 H 4.603001 2.085557 6.002408 4.927764 2.703691 11 12 13 14 15 11 C 0.000000 12 H 2.639352 0.000000 13 H 4.573868 2.494730 0.000000 14 H 1.080564 2.436792 4.761716 0.000000 15 O 3.679456 3.184910 3.563583 4.061707 0.000000 16 S 4.352416 4.176277 3.946488 4.992736 1.413408 17 O 5.666909 5.196067 4.296832 6.318217 2.606967 18 H 4.023977 5.615869 5.944469 5.104420 4.794709 19 H 1.080161 3.719304 5.562031 1.801526 4.335385 16 17 18 19 16 S 0.000000 17 O 1.413216 0.000000 18 H 4.140709 4.856976 0.000000 19 H 4.838161 6.166532 3.725722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151198 0.8327172 0.8012503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2295062439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000306 -0.000097 0.000292 Rot= 1.000000 0.000068 -0.000038 -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) = -0.899547097117E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-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 0.000407809 -0.000155902 0.000425920 2 6 0.000682828 -0.000164982 0.000801575 3 6 0.000538150 -0.000134325 0.000614036 4 6 0.000717498 -0.000142062 0.000712816 5 6 0.001225971 -0.000229128 0.001327897 6 6 0.000730773 -0.000155480 0.000724205 7 1 -0.000020512 -0.000006474 -0.000017105 8 1 0.000017594 -0.000013308 0.000009655 9 1 0.000066346 -0.000015638 0.000078031 10 6 0.000035055 -0.000117334 0.000059774 11 6 0.000100470 0.000035084 0.000000056 12 1 0.000150777 -0.000002546 0.000189234 13 1 0.000065349 -0.000013021 0.000064493 14 1 0.000014328 0.000006876 -0.000002925 15 8 -0.001910621 0.000472168 -0.002625685 16 16 -0.002347734 0.000033835 -0.002361851 17 8 -0.000411095 0.000616336 0.000061725 18 1 -0.000012531 -0.000011200 -0.000013297 19 1 -0.000050454 -0.000002899 -0.000048554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625685 RMS 0.000727453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005445018 at pt 71 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 5.76047 # 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 -0.499510 -0.367539 1.797261 2 6 0 0.039840 0.807589 1.411269 3 6 0 1.188818 0.880764 0.490555 4 6 0 1.719662 -0.408708 -0.028561 5 6 0 1.026724 -1.641430 0.391444 6 6 0 0.000347 -1.628097 1.265043 7 1 0 2.558064 2.190531 -0.504099 8 1 0 -1.330499 -0.414907 2.502541 9 1 0 -0.332615 1.756783 1.799724 10 6 0 1.714159 2.072276 0.159695 11 6 0 2.786416 -0.480343 -0.841723 12 1 0 1.387383 -2.572533 -0.048502 13 1 0 -0.498175 -2.541619 1.584380 14 1 0 3.174228 -1.411481 -1.229265 15 8 0 -0.841406 -0.747737 -1.509174 16 16 0 -1.493650 0.360566 -0.924200 17 8 0 -2.764735 0.576041 -0.346355 18 1 0 1.341348 3.012634 0.536681 19 1 0 3.342328 0.381513 -1.180721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349376 0.000000 3 C 2.473094 1.474184 0.000000 4 C 2.874030 2.524736 1.487957 0.000000 5 C 2.434854 2.830491 2.529341 1.475185 0.000000 6 C 1.456750 2.440391 2.882131 2.473129 1.347889 7 H 4.603123 3.452914 2.140014 2.772201 4.222668 8 H 1.090966 2.136165 3.474739 3.963584 3.393758 9 H 2.130869 1.091141 2.189998 3.499117 3.921596 10 C 3.678947 2.443197 1.343559 2.488123 3.783899 11 C 4.215954 3.778679 2.485940 1.343252 2.442404 12 H 3.439361 3.920717 3.500753 2.189279 1.091136 13 H 2.184478 3.396560 3.969270 3.474145 2.135124 14 H 4.872990 4.660588 3.486262 2.136119 2.700250 15 O 3.345737 3.424123 3.282185 2.977620 2.810862 16 S 2.987441 2.829459 3.076975 3.423350 3.477239 17 O 3.258324 3.317906 4.052636 4.602232 4.453840 18 H 4.050109 2.705743 2.137817 3.488295 4.666947 19 H 4.918250 4.219761 2.771285 2.141254 3.453408 6 7 8 9 10 6 C 0.000000 7 H 4.924805 0.000000 8 H 2.185036 5.563193 0.000000 9 H 3.442987 3.721796 2.491177 0.000000 10 C 4.225128 1.080177 4.576565 2.641688 0.000000 11 C 3.676681 2.701796 5.304467 4.659434 2.944221 12 H 2.131016 4.925935 4.306977 5.011717 4.660941 13 H 1.088587 6.007960 2.461440 4.306976 5.311513 14 H 4.042526 3.725589 5.933979 5.613432 4.024621 15 O 3.029828 4.604345 4.055101 4.180944 4.155540 16 S 3.313547 4.465607 3.517177 3.273712 3.794050 17 O 3.885937 5.564499 3.339944 3.451813 4.749242 18 H 4.885200 1.799854 4.769843 2.444298 1.079527 19 H 4.603166 2.084570 6.003001 4.927436 2.703023 11 12 13 14 15 11 C 0.000000 12 H 2.638891 0.000000 13 H 4.574207 2.494511 0.000000 14 H 1.080558 2.436197 4.762389 0.000000 15 O 3.698389 3.229697 3.592477 4.079733 0.000000 16 S 4.362670 4.203602 3.963158 5.002229 1.412782 17 O 5.672443 5.219418 4.311013 6.324639 2.608396 18 H 4.023569 5.615928 5.944009 5.103999 4.805240 19 H 1.080164 3.718886 5.562369 1.801511 4.345885 16 17 18 19 16 S 0.000000 17 O 1.412796 0.000000 18 H 4.147873 4.855580 0.000000 19 H 4.842822 6.166865 3.725076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081333 0.8264271 0.7971039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7580262415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938209146437E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-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 0.000412753 -0.000152834 0.000422115 2 6 0.000587404 -0.000147872 0.000675431 3 6 0.000478297 -0.000119839 0.000536660 4 6 0.000642137 -0.000124194 0.000629959 5 6 0.001098083 -0.000196502 0.001171372 6 6 0.000715889 -0.000147852 0.000710941 7 1 -0.000011869 -0.000005657 -0.000008446 8 1 0.000021226 -0.000013240 0.000014297 9 1 0.000052815 -0.000013337 0.000062009 10 6 0.000069014 -0.000104952 0.000098961 11 6 0.000124060 0.000019549 0.000041094 12 1 0.000132213 -0.000001245 0.000163824 13 1 0.000067060 -0.000012705 0.000066635 14 1 0.000016567 0.000004807 0.000002560 15 8 -0.001802683 0.000425271 -0.002398450 16 16 -0.002183230 0.000057933 -0.002204841 17 8 -0.000371447 0.000547317 0.000060669 18 1 -0.000007788 -0.000010350 -0.000007024 19 1 -0.000040502 -0.000004297 -0.000037765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398450 RMS 0.000669780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005203248 at pt 71 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.06366 # 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 -0.494787 -0.369030 1.802069 2 6 0 0.046098 0.805885 1.418446 3 6 0 1.193857 0.879283 0.496358 4 6 0 1.726300 -0.409960 -0.021556 5 6 0 1.038588 -1.643470 0.404150 6 6 0 0.008424 -1.629795 1.273036 7 1 0 2.557317 2.190036 -0.504982 8 1 0 -1.327657 -0.416675 2.505033 9 1 0 -0.326296 1.754992 1.807076 10 6 0 1.715191 2.071301 0.160979 11 6 0 2.788177 -0.480284 -0.841231 12 1 0 1.405250 -2.575411 -0.028972 13 1 0 -0.488987 -2.543547 1.593561 14 1 0 3.176680 -1.411153 -1.228710 15 8 0 -0.856294 -0.744468 -1.528965 16 16 0 -1.502641 0.360914 -0.933384 17 8 0 -2.768056 0.580552 -0.345699 18 1 0 1.340560 3.011673 0.536124 19 1 0 3.338947 0.382515 -1.186180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349129 0.000000 3 C 2.472789 1.474104 0.000000 4 C 2.874110 2.524868 1.487910 0.000000 5 C 2.435080 2.830754 2.529208 1.475033 0.000000 6 C 1.456924 2.440308 2.881658 2.472865 1.347734 7 H 4.602895 3.452777 2.140042 2.772051 4.222420 8 H 1.090917 2.136007 3.474523 3.963628 3.393796 9 H 2.130701 1.091108 2.189912 3.499152 3.921818 10 C 3.678641 2.443026 1.343568 2.487990 3.783708 11 C 4.216309 3.778805 2.485845 1.343278 2.442342 12 H 3.439618 3.921157 3.500795 2.189134 1.091123 13 H 2.184498 3.396421 3.968826 3.473945 2.135022 14 H 4.873532 4.660819 3.486194 2.136168 2.700304 15 O 3.371561 3.450382 3.307812 3.008981 2.852318 16 S 3.005210 2.850912 3.095798 3.442635 3.502056 17 O 3.268388 3.329031 4.061410 4.613612 4.472034 18 H 4.049724 2.705480 2.137800 3.488176 4.666793 19 H 4.918534 4.219736 2.771124 2.141261 3.453320 6 7 8 9 10 6 C 0.000000 7 H 4.924359 0.000000 8 H 2.185084 5.563107 0.000000 9 H 3.442968 3.721573 2.491186 0.000000 10 C 4.224670 1.080175 4.576411 2.641469 0.000000 11 C 3.676754 2.701290 5.304867 4.659392 2.943859 12 H 2.130853 4.925782 4.306983 5.012157 4.660909 13 H 1.088621 6.007550 2.461247 4.306913 5.311075 14 H 4.042818 3.725044 5.934549 5.613494 4.024260 15 O 3.063127 4.616556 4.074650 4.202067 4.170971 16 S 3.333846 4.473530 3.529586 3.292015 3.804930 17 O 3.900613 5.565556 3.346025 3.460628 4.751691 18 H 4.884757 1.799858 4.769649 2.443967 1.079529 19 H 4.603207 2.083773 6.003412 4.927199 2.702484 11 12 13 14 15 11 C 0.000000 12 H 2.638523 0.000000 13 H 4.574392 2.494346 0.000000 14 H 1.080551 2.435740 4.762840 0.000000 15 O 3.718190 3.273669 3.622398 4.098719 0.000000 16 S 4.373468 4.230342 3.981060 5.012333 1.412215 17 O 5.678261 5.241841 4.326070 6.331389 2.609719 18 H 4.023240 5.615961 5.943558 5.103662 4.816570 19 H 1.080167 3.718553 5.562542 1.801495 4.357480 16 17 18 19 16 S 0.000000 17 O 1.412406 0.000000 18 H 4.155690 4.854759 0.000000 19 H 4.848231 6.167748 3.724561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012937 0.8201381 0.7928079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2871570045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 -0.000028 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973590429959E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412090 -0.000147858 0.000415534 2 6 0.000506639 -0.000132568 0.000570398 3 6 0.000425387 -0.000107127 0.000469559 4 6 0.000573651 -0.000108417 0.000556095 5 6 0.000981826 -0.000168302 0.001030620 6 6 0.000693214 -0.000139422 0.000690224 7 1 -0.000004743 -0.000004931 -0.000001519 8 1 0.000023905 -0.000013020 0.000018066 9 1 0.000041807 -0.000011540 0.000048829 10 6 0.000097499 -0.000093435 0.000129362 11 6 0.000143293 0.000008695 0.000073012 12 1 0.000115835 -0.000000517 0.000141135 13 1 0.000067395 -0.000012013 0.000067182 14 1 0.000018351 0.000003340 0.000006802 15 8 -0.001693297 0.000379903 -0.002181078 16 16 -0.002033589 0.000076794 -0.002062580 17 8 -0.000333976 0.000484849 0.000058856 18 1 -0.000003566 -0.000009428 -0.000001820 19 1 -0.000031723 -0.000005004 -0.000028675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181078 RMS 0.000616774 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004970940 at pt 71 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.36685 # 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 -0.489659 -0.370596 1.807215 2 6 0 0.052003 0.804202 1.425093 3 6 0 1.198770 0.877865 0.501910 4 6 0 1.732805 -0.411145 -0.014817 5 6 0 1.050142 -1.645391 0.416370 6 6 0 0.016950 -1.631534 1.281444 7 1 0 2.557323 2.189527 -0.504952 8 1 0 -1.324135 -0.418536 2.508177 9 1 0 -0.320822 1.753247 1.813372 10 6 0 1.716621 2.070330 0.162718 11 6 0 2.790265 -0.480315 -0.840313 12 1 0 1.422278 -2.578013 -0.010537 13 1 0 -0.478987 -2.545566 1.603553 14 1 0 3.179560 -1.410953 -1.227534 15 8 0 -0.871521 -0.741325 -1.548601 16 16 0 -1.511785 0.361373 -0.942783 17 8 0 -2.771362 0.584927 -0.344990 18 1 0 1.340284 3.010679 0.536213 19 1 0 3.336227 0.383322 -1.190773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348912 0.000000 3 C 2.472502 1.474031 0.000000 4 C 2.874158 2.524975 1.487866 0.000000 5 C 2.435270 2.830955 2.529077 1.474895 0.000000 6 C 1.457070 2.440220 2.881225 2.472609 1.347602 7 H 4.602656 3.452655 2.140068 2.771923 4.222206 8 H 1.090870 2.135864 3.474308 3.963639 3.393821 9 H 2.130553 1.091076 2.189837 3.499178 3.921977 10 C 3.678337 2.442872 1.343575 2.487870 3.783532 11 C 4.216556 3.778906 2.485774 1.343299 2.442271 12 H 3.439827 3.921487 3.500807 2.189009 1.091108 13 H 2.184511 3.396283 3.968421 3.473744 2.134937 14 H 4.873932 4.661004 3.486143 2.136212 2.700334 15 O 3.397759 3.476263 3.333538 3.040399 2.893309 16 S 3.023742 2.871997 3.114645 3.461974 3.526737 17 O 3.278900 3.339560 4.070012 4.624791 4.489753 18 H 4.049341 2.705239 2.137779 3.488064 4.666641 19 H 4.918712 4.219718 2.771005 2.141265 3.453226 6 7 8 9 10 6 C 0.000000 7 H 4.923942 0.000000 8 H 2.185120 5.562972 0.000000 9 H 3.442932 3.721382 2.491191 0.000000 10 C 4.224242 1.080172 4.576224 2.641283 0.000000 11 C 3.676743 2.700885 5.305139 4.659368 2.943565 12 H 2.130723 4.925668 4.306976 5.012470 4.660874 13 H 1.088652 6.007169 2.461072 4.306836 5.310668 14 H 4.042985 3.724615 5.934956 5.613551 4.023969 15 O 3.096936 4.629909 4.094692 4.222442 4.187182 16 S 3.354981 4.482352 3.542964 3.309395 3.816448 17 O 3.915696 5.567334 3.352904 3.468233 4.754596 18 H 4.884335 1.799861 4.769412 2.443674 1.079530 19 H 4.603162 2.083127 6.003681 4.927027 2.702047 11 12 13 14 15 11 C 0.000000 12 H 2.638230 0.000000 13 H 4.574468 2.494223 0.000000 14 H 1.080545 2.435396 4.763126 0.000000 15 O 3.738780 3.316712 3.653142 4.118585 0.000000 16 S 4.384812 4.256501 4.000100 5.023041 1.411700 17 O 5.684346 5.263332 4.341865 6.338446 2.610942 18 H 4.022973 5.615972 5.943133 5.103389 4.828671 19 H 1.080169 3.718288 5.562599 1.801477 4.370128 16 17 18 19 16 S 0.000000 17 O 1.412044 0.000000 18 H 4.164199 4.854526 0.000000 19 H 4.854400 6.169169 3.724148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3946087 0.8138617 0.7883645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8175667294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -0.000046 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) = -0.100597824022E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-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 0.000406593 -0.000141102 0.000406068 2 6 0.000439556 -0.000119069 0.000484782 3 6 0.000379447 -0.000095789 0.000412331 4 6 0.000512263 -0.000094496 0.000490940 5 6 0.000876540 -0.000144009 0.000905072 6 6 0.000664053 -0.000130218 0.000662592 7 1 0.000000867 -0.000004288 0.000003817 8 1 0.000025742 -0.000012635 0.000020960 9 1 0.000033156 -0.000010224 0.000038331 10 6 0.000120058 -0.000082829 0.000151764 11 6 0.000157694 0.000001561 0.000096582 12 1 0.000101423 -0.000000173 0.000121117 13 1 0.000066507 -0.000011034 0.000066263 14 1 0.000019586 0.000002350 0.000009886 15 8 -0.001583340 0.000335773 -0.001974545 16 16 -0.001897495 0.000091387 -0.001933332 17 8 -0.000298541 0.000428481 0.000056128 18 1 0.000000049 -0.000008484 0.000002399 19 1 -0.000024158 -0.000005206 -0.000021155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974545 RMS 0.000568041 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004773002 at pt 71 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.67005 # 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 -0.484155 -0.372222 1.812686 2 6 0 0.057618 0.802542 1.431297 3 6 0 1.203580 0.876508 0.507245 4 6 0 1.739180 -0.412265 -0.008332 5 6 0 1.061381 -1.647198 0.428098 6 6 0 0.025850 -1.633297 1.290194 7 1 0 2.558023 2.189010 -0.504102 8 1 0 -1.319979 -0.420478 2.511946 9 1 0 -0.316056 1.751546 1.818775 10 6 0 1.718435 2.069369 0.164884 11 6 0 2.792668 -0.480409 -0.839008 12 1 0 1.438483 -2.580362 0.006811 13 1 0 -0.468312 -2.547647 1.614216 14 1 0 3.182841 -1.410845 -1.225812 15 8 0 -0.887028 -0.738337 -1.567993 16 16 0 -1.521094 0.361936 -0.952424 17 8 0 -2.774643 0.589164 -0.344234 18 1 0 1.340521 3.009667 0.536919 19 1 0 3.334149 0.383975 -1.194544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.472237 1.473965 0.000000 4 C 2.874183 2.525062 1.487825 0.000000 5 C 2.435432 2.831109 2.528948 1.474769 0.000000 6 C 1.457193 2.440129 2.880829 2.472365 1.347489 7 H 4.602419 3.452547 2.140093 2.771808 4.222017 8 H 1.090823 2.135733 3.474096 3.963625 3.393838 9 H 2.130420 1.091046 2.189771 3.499200 3.922089 10 C 3.678047 2.442737 1.343579 2.487759 3.783369 11 C 4.216723 3.778987 2.485723 1.343318 2.442194 12 H 3.440000 3.921733 3.500795 2.188902 1.091093 13 H 2.184516 3.396149 3.968053 3.473549 2.134864 14 H 4.874225 4.661151 3.486108 2.136253 2.700348 15 O 3.424229 3.501772 3.359312 3.071780 2.933719 16 S 3.043036 2.892851 3.133571 3.481391 3.551287 17 O 3.289819 3.349589 4.078461 4.635762 4.506983 18 H 4.048975 2.705023 2.137756 3.487957 4.666493 19 H 4.918812 4.219703 2.770920 2.141267 3.453131 6 7 8 9 10 6 C 0.000000 7 H 4.923558 0.000000 8 H 2.185146 5.562810 0.000000 9 H 3.442885 3.721218 2.491191 0.000000 10 C 4.223849 1.080168 4.576024 2.641122 0.000000 11 C 3.676674 2.700558 5.305313 4.659356 2.943322 12 H 2.130619 4.925577 4.306960 5.012689 4.660833 13 H 1.088679 6.006820 2.460915 4.306749 5.310298 14 H 4.043064 3.724274 5.935238 5.613601 4.023731 15 O 3.131059 4.644308 4.115141 4.242137 4.204107 16 S 3.376881 4.492036 3.557313 3.326060 3.828610 17 O 3.931088 5.569775 3.360534 3.474822 4.757937 18 H 4.883942 1.799865 4.769159 2.443413 1.079532 19 H 4.603059 2.082602 6.003842 4.926900 2.701690 11 12 13 14 15 11 C 0.000000 12 H 2.637997 0.000000 13 H 4.574470 2.494131 0.000000 14 H 1.080539 2.435142 4.763297 0.000000 15 O 3.760067 3.358730 3.684479 4.139225 0.000000 16 S 4.396698 4.282096 4.020157 5.034333 1.411229 17 O 5.690671 5.283897 4.358242 6.345774 2.612076 18 H 4.022752 5.615962 5.942741 5.103165 4.841504 19 H 1.080170 3.718077 5.562576 1.801458 4.383764 16 17 18 19 16 S 0.000000 17 O 1.411706 0.000000 18 H 4.173423 4.854878 0.000000 19 H 4.861327 6.171100 3.723812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880816 0.8076089 0.7837771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3498273827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 -0.000020 -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) = -0.103563110806E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397133 -0.000132836 0.000393986 2 6 0.000384958 -0.000107217 0.000416609 3 6 0.000340197 -0.000085517 0.000364281 4 6 0.000457840 -0.000082193 0.000433985 5 6 0.000781561 -0.000123111 0.000793908 6 6 0.000629814 -0.000120397 0.000629039 7 1 0.000005051 -0.000003714 0.000007741 8 1 0.000026856 -0.000012095 0.000023037 9 1 0.000026616 -0.000009293 0.000030287 10 6 0.000136726 -0.000073140 0.000167137 11 6 0.000167211 -0.000002700 0.000112822 12 1 0.000088764 -0.000000061 0.000103627 13 1 0.000064562 -0.000009871 0.000064076 14 1 0.000020244 0.000001719 0.000011938 15 8 -0.001474105 0.000292826 -0.001780089 16 16 -0.001773643 0.000102476 -0.001815475 17 8 -0.000265014 0.000377740 0.000052419 18 1 0.000003018 -0.000007560 0.000005714 19 1 -0.000017788 -0.000005055 -0.000015042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815475 RMS 0.000523264 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004629967 at pt 71 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.97325 # 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 -0.478307 -0.373894 1.818465 2 6 0 0.063021 0.800909 1.437162 3 6 0 1.208316 0.875209 0.512408 4 6 0 1.745436 -0.413321 -0.002083 5 6 0 1.072302 -1.648896 0.439340 6 6 0 0.035044 -1.635066 1.299205 7 1 0 2.559339 2.188494 -0.502538 8 1 0 -1.315236 -0.422484 2.516305 9 1 0 -0.311837 1.749885 1.823481 10 6 0 1.720609 2.068426 0.167439 11 6 0 2.795360 -0.480542 -0.837359 12 1 0 1.453892 -2.582479 0.023097 13 1 0 -0.457107 -2.549759 1.625394 14 1 0 3.186479 -1.410795 -1.223631 15 8 0 -0.902755 -0.735537 -1.587063 16 16 0 -1.530581 0.362595 -0.962332 17 8 0 -2.777890 0.593261 -0.343435 18 1 0 1.341254 3.008646 0.538204 19 1 0 3.332680 0.384511 -1.197551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.471991 1.473903 0.000000 4 C 2.874192 2.525134 1.487787 0.000000 5 C 2.435571 2.831226 2.528823 1.474655 0.000000 6 C 1.457297 2.440038 2.880468 2.472135 1.347392 7 H 4.602193 3.452453 2.140116 2.771703 4.221845 8 H 1.090776 2.135611 3.473892 3.963594 3.393849 9 H 2.130298 1.091016 2.189711 3.499216 3.922167 10 C 3.677777 2.442620 1.343583 2.487654 3.783215 11 C 4.216832 3.779053 2.485688 1.343334 2.442117 12 H 3.440144 3.921915 3.500763 2.188807 1.091076 13 H 2.184517 3.396018 3.967717 3.473362 2.134800 14 H 4.874441 4.661271 3.486084 2.136291 2.700354 15 O 3.450878 3.526943 3.385100 3.103047 2.973446 16 S 3.063091 2.913633 3.152648 3.500916 3.575721 17 O 3.301103 3.359230 4.086784 4.646526 4.523714 18 H 4.048635 2.704830 2.137730 3.487855 4.666348 19 H 4.918857 4.219689 2.770861 2.141268 3.453037 6 7 8 9 10 6 C 0.000000 7 H 4.923205 0.000000 8 H 2.185164 5.562639 0.000000 9 H 3.442830 3.721074 2.491185 0.000000 10 C 4.223491 1.080163 4.575824 2.640981 0.000000 11 C 3.676571 2.700290 5.305416 4.659350 2.943118 12 H 2.130534 4.925494 4.306941 5.012840 4.660782 13 H 1.088704 6.006503 2.460773 4.306655 5.309964 14 H 4.043086 3.723998 5.935430 5.613645 4.023534 15 O 3.165306 4.659641 4.135912 4.261258 4.221674 16 S 3.399468 4.502528 3.572624 3.342254 3.841416 17 O 3.946683 5.572800 3.368859 3.480622 4.761681 18 H 4.883581 1.799868 4.768907 2.443179 1.079533 19 H 4.602922 2.082175 6.003924 4.926803 2.701396 11 12 13 14 15 11 C 0.000000 12 H 2.637813 0.000000 13 H 4.574424 2.494062 0.000000 14 H 1.080532 2.434960 4.763392 0.000000 15 O 3.781948 3.399646 3.716165 4.160516 0.000000 16 S 4.409111 4.307158 4.041099 5.046171 1.410797 17 O 5.697204 5.303551 4.375031 6.353321 2.613129 18 H 4.022565 5.615933 5.942386 5.102977 4.855022 19 H 1.080171 3.717911 5.562504 1.801438 4.398311 16 17 18 19 16 S 0.000000 17 O 1.411389 0.000000 18 H 4.183375 4.855793 0.000000 19 H 4.868995 6.173505 3.723534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817119 0.8013889 0.7790508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8843843741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 -0.000017 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106278413170E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-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 0.000384590 -0.000123472 0.000379819 2 6 0.000341505 -0.000096733 0.000363710 3 6 0.000307113 -0.000076090 0.000324532 4 6 0.000410002 -0.000071280 0.000384574 5 6 0.000696122 -0.000105117 0.000696012 6 6 0.000591920 -0.000110166 0.000590915 7 1 0.000007963 -0.000003200 0.000010432 8 1 0.000027370 -0.000011424 0.000024394 9 1 0.000021898 -0.000008624 0.000024419 10 6 0.000147912 -0.000064327 0.000176520 11 6 0.000172130 -0.000004803 0.000122869 12 1 0.000077669 -0.000000089 0.000088473 13 1 0.000061751 -0.000008635 0.000060875 14 1 0.000020358 0.000001347 0.000013113 15 8 -0.001367038 0.000251222 -0.001598916 16 16 -0.001660830 0.000110601 -0.001707553 17 8 -0.000233256 0.000332146 0.000047721 18 1 0.000005363 -0.000006681 0.000008246 19 1 -0.000012543 -0.000004676 -0.000010158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707553 RMS 0.000482190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004563743 at pt 71 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.27645 # 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 -0.472147 -0.375592 1.824532 2 6 0 0.068297 0.799304 1.442804 3 6 0 1.213012 0.873968 0.517452 4 6 0 1.751585 -0.414314 0.003957 5 6 0 1.082908 -1.650487 0.450104 6 6 0 0.044451 -1.636823 1.308394 7 1 0 2.561180 2.187991 -0.500377 8 1 0 -1.309958 -0.424539 2.521216 9 1 0 -0.307988 1.748257 1.827705 10 6 0 1.723113 2.067507 0.170346 11 6 0 2.798312 -0.480694 -0.835411 12 1 0 1.468535 -2.584385 0.038355 13 1 0 -0.445523 -2.551874 1.636921 14 1 0 3.190417 -1.410773 -1.221081 15 8 0 -0.918649 -0.732959 -1.605744 16 16 0 -1.540256 0.363341 -0.972533 17 8 0 -2.781091 0.597213 -0.342604 18 1 0 1.342456 3.007629 0.540027 19 1 0 3.331776 0.384963 -1.199860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348398 0.000000 3 C 2.471764 1.473846 0.000000 4 C 2.874191 2.525193 1.487752 0.000000 5 C 2.435693 2.831318 2.528702 1.474551 0.000000 6 C 1.457387 2.439949 2.880138 2.471920 1.347308 7 H 4.601981 3.452371 2.140138 2.771603 4.221683 8 H 1.090730 2.135498 3.473696 3.963552 3.393856 9 H 2.130186 1.090987 2.189654 3.499229 3.922223 10 C 3.677531 2.442520 1.343585 2.487554 3.783068 11 C 4.216900 3.779106 2.485664 1.343348 2.442044 12 H 3.440267 3.922051 3.500718 2.188723 1.091060 13 H 2.184515 3.395892 3.967410 3.473185 2.134744 14 H 4.874602 4.661369 3.486068 2.136327 2.700356 15 O 3.477624 3.551836 3.410887 3.134138 3.012407 16 S 3.083903 2.934512 3.171952 3.520581 3.600054 17 O 3.312711 3.368610 4.095015 4.657085 4.539937 18 H 4.048323 2.704660 2.137703 3.487757 4.666207 19 H 4.918865 4.219674 2.770821 2.141267 3.452948 6 7 8 9 10 6 C 0.000000 7 H 4.922883 0.000000 8 H 2.185177 5.562467 0.000000 9 H 3.442770 3.720948 2.491173 0.000000 10 C 4.223164 1.080158 4.575631 2.640858 0.000000 11 C 3.676450 2.700066 5.305468 4.659347 2.942945 12 H 2.130466 4.925411 4.306920 5.012942 4.660721 13 H 1.088725 6.006215 2.460646 4.306557 5.309661 14 H 4.043074 3.723769 5.935556 5.613681 4.023367 15 O 3.199489 4.675788 4.156928 4.279943 4.239813 16 S 3.422657 4.513762 3.588883 3.358245 3.854858 17 O 3.962373 5.576318 3.377821 3.485883 4.765789 18 H 4.883251 1.799871 4.768667 2.442969 1.079534 19 H 4.602767 2.081827 6.003949 4.926724 2.701150 11 12 13 14 15 11 C 0.000000 12 H 2.637667 0.000000 13 H 4.574350 2.494011 0.000000 14 H 1.080525 2.434835 4.763439 0.000000 15 O 3.804320 3.439402 3.747956 4.182323 0.000000 16 S 4.422032 4.331721 4.062779 5.058510 1.410399 17 O 5.703901 5.322313 4.392055 6.361026 2.614110 18 H 4.022406 5.615887 5.942063 5.102817 4.869181 19 H 1.080171 3.717778 5.562403 1.801417 4.413685 16 17 18 19 16 S 0.000000 17 O 1.411092 0.000000 18 H 4.194058 4.857240 0.000000 19 H 4.877381 6.176333 3.723302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754948 0.7952091 0.7741924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4215586630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108765402372E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-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 0.000369869 -0.000113434 0.000364296 2 6 0.000307710 -0.000087314 0.000323792 3 6 0.000279507 -0.000067371 0.000292076 4 6 0.000368161 -0.000061533 0.000341953 5 6 0.000619442 -0.000089582 0.000610078 6 6 0.000551730 -0.000099786 0.000549726 7 1 0.000009801 -0.000002733 0.000012084 8 1 0.000027416 -0.000010651 0.000025172 9 1 0.000018702 -0.000008084 0.000020434 10 6 0.000154297 -0.000056303 0.000180991 11 6 0.000172987 -0.000005329 0.000127909 12 1 0.000067916 -0.000000177 0.000075416 13 1 0.000058266 -0.000007423 0.000056939 14 1 0.000019988 0.000001151 0.000013564 15 8 -0.001263531 0.000211216 -0.001432021 16 16 -0.001557906 0.000116102 -0.001608353 17 8 -0.000203190 0.000291268 0.000042137 18 1 0.000007138 -0.000005856 0.000010113 19 1 -0.000008302 -0.000004161 -0.000006306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608353 RMS 0.000444614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004595832 at pt 95 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.57966 # 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 -0.465701 -0.377301 1.830874 2 6 0 0.073534 0.797731 1.448339 3 6 0 1.217703 0.872784 0.522430 4 6 0 1.757640 -0.415240 0.009816 5 6 0 1.093195 -1.651972 0.460402 6 6 0 0.053992 -1.638550 1.317678 7 1 0 2.563445 2.187511 -0.497740 8 1 0 -1.304189 -0.426621 2.526645 9 1 0 -0.304327 1.746659 1.831671 10 6 0 1.725913 2.066620 0.173568 11 6 0 2.801490 -0.480846 -0.833210 12 1 0 1.482434 -2.586094 0.052624 13 1 0 -0.433709 -2.553962 1.648635 14 1 0 3.194589 -1.410755 -1.218255 15 8 0 -0.934662 -0.730637 -1.623987 16 16 0 -1.550128 0.364163 -0.983052 17 8 0 -2.784233 0.601020 -0.341749 18 1 0 1.344095 3.006626 0.542347 19 1 0 3.331392 0.385360 -1.201533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348260 0.000000 3 C 2.471556 1.473792 0.000000 4 C 2.874184 2.525245 1.487720 0.000000 5 C 2.435803 2.831390 2.528585 1.474456 0.000000 6 C 1.457464 2.439860 2.879834 2.471721 1.347236 7 H 4.601786 3.452300 2.140158 2.771507 4.221528 8 H 1.090684 2.135392 3.473510 3.963503 3.393861 9 H 2.130081 1.090957 2.189599 3.499239 3.922261 10 C 3.677307 2.442433 1.343587 2.487459 3.782926 11 C 4.216942 3.779149 2.485650 1.343361 2.441975 12 H 3.440373 3.922154 3.500663 2.188647 1.091043 13 H 2.184511 3.395770 3.967126 3.473020 2.134694 14 H 4.874724 4.661450 3.486060 2.136359 2.700358 15 O 3.504402 3.576528 3.436676 3.165008 3.050531 16 S 3.105468 2.955660 3.191561 3.540421 3.624295 17 O 3.324605 3.377861 4.103189 4.667440 4.555642 18 H 4.048040 2.704509 2.137675 3.487661 4.666069 19 H 4.918847 4.219658 2.770796 2.141266 3.452864 6 7 8 9 10 6 C 0.000000 7 H 4.922585 0.000000 8 H 2.185184 5.562300 0.000000 9 H 3.442705 3.720837 2.491155 0.000000 10 C 4.222865 1.080152 4.575450 2.640750 0.000000 11 C 3.676322 2.699877 5.305484 4.659342 2.942796 12 H 2.130410 4.925322 4.306898 5.013010 4.660650 13 H 1.088744 6.005949 2.460532 4.306458 5.309385 14 H 4.043043 3.723574 5.935638 5.613709 4.023222 15 O 3.233440 4.692630 4.178124 4.298358 4.258463 16 S 3.446363 4.525662 3.606078 3.374312 3.868924 17 O 3.978052 5.580229 3.387369 3.490870 4.770216 18 H 4.882947 1.799874 4.768441 2.442779 1.079535 19 H 4.602606 2.081542 6.003935 4.926654 2.700944 11 12 13 14 15 11 C 0.000000 12 H 2.637552 0.000000 13 H 4.574263 2.493970 0.000000 14 H 1.080517 2.434755 4.763458 0.000000 15 O 3.827082 3.477944 3.779619 4.204509 0.000000 16 S 4.435434 4.355809 4.085048 5.071291 1.410029 17 O 5.710716 5.340194 4.409139 6.368816 2.615025 18 H 4.022266 5.615825 5.941767 5.102677 4.883940 19 H 1.080171 3.717673 5.562289 1.801394 4.429800 16 17 18 19 16 S 0.000000 17 O 1.410811 0.000000 18 H 4.205470 4.859183 0.000000 19 H 4.886453 6.179532 3.723105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694220 0.7890753 0.7692108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9615655705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -0.000039 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) = -0.111044326121E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-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 0.000353836 -0.000103127 0.000348231 2 6 0.000282074 -0.000078667 0.000294617 3 6 0.000256602 -0.000059255 0.000265856 4 6 0.000331589 -0.000052765 0.000305276 5 6 0.000550624 -0.000076094 0.000534706 6 6 0.000510489 -0.000089489 0.000506986 7 1 0.000010769 -0.000002305 0.000012887 8 1 0.000027118 -0.000009813 0.000025514 9 1 0.000016722 -0.000007560 0.000018009 10 6 0.000156709 -0.000048975 0.000181605 11 6 0.000170496 -0.000004750 0.000129109 12 1 0.000059330 -0.000000299 0.000064177 13 1 0.000054298 -0.000006313 0.000052530 14 1 0.000019224 0.000001067 0.000013455 15 8 -0.001164833 0.000173158 -0.001280013 16 16 -0.001463872 0.000119141 -0.001516871 17 8 -0.000174680 0.000254701 0.000035788 18 1 0.000008429 -0.000005090 0.000011439 19 1 -0.000004923 -0.000003566 -0.000003302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516871 RMS 0.000410358 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004745911 at pt 95 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.88287 # 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 -0.458990 -0.379001 1.837480 2 6 0 0.078820 0.796195 1.453889 3 6 0 1.222427 0.871661 0.527398 4 6 0 1.763612 -0.416098 0.015519 5 6 0 1.103158 -1.653350 0.470240 6 6 0 0.063589 -1.640229 1.326977 7 1 0 2.566035 2.187069 -0.494746 8 1 0 -1.297964 -0.428710 2.532566 9 1 0 -0.300673 1.745089 1.835604 10 6 0 1.728974 2.065775 0.177066 11 6 0 2.804858 -0.480980 -0.830797 12 1 0 1.495600 -2.587619 0.065929 13 1 0 -0.421811 -2.555997 1.660377 14 1 0 3.198925 -1.410718 -1.215240 15 8 0 -0.950749 -0.728603 -1.641755 16 16 0 -1.560203 0.365047 -0.993908 17 8 0 -2.787301 0.604679 -0.340882 18 1 0 1.346138 3.005651 0.545125 19 1 0 3.331481 0.385725 -1.202628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348134 0.000000 3 C 2.471362 1.473742 0.000000 4 C 2.874175 2.525290 1.487692 0.000000 5 C 2.435902 2.831449 2.528473 1.474369 0.000000 6 C 1.457531 2.439774 2.879552 2.471537 1.347172 7 H 4.601605 3.452238 2.140177 2.771413 4.221377 8 H 1.090639 2.135292 3.473332 3.963450 3.393865 9 H 2.129982 1.090927 2.189546 3.499245 3.922289 10 C 3.677103 2.442359 1.343589 2.487366 3.782788 11 C 4.216966 3.779186 2.485643 1.343373 2.441912 12 H 3.440467 3.922231 3.500600 2.188578 1.091026 13 H 2.184504 3.395653 3.966862 3.472866 2.134649 14 H 4.874821 4.661520 3.486056 2.136389 2.700362 15 O 3.531166 3.601116 3.462480 3.195618 3.087753 16 S 3.127785 2.977247 3.211551 3.560461 3.648445 17 O 3.336753 3.387112 4.111338 4.677586 4.570808 18 H 4.047781 2.704375 2.137646 3.487568 4.665933 19 H 4.918814 4.219642 2.770783 2.141265 3.452787 6 7 8 9 10 6 C 0.000000 7 H 4.922308 0.000000 8 H 2.185188 5.562141 0.000000 9 H 3.442639 3.720738 2.491134 0.000000 10 C 4.222590 1.080146 4.575280 2.640655 0.000000 11 C 3.676194 2.699713 5.305477 4.659335 2.942664 12 H 2.130363 4.925224 4.306876 5.013054 4.660568 13 H 1.088761 6.005701 2.460428 4.306358 5.309130 14 H 4.043003 3.723403 5.935689 5.613729 4.023093 15 O 3.267004 4.710048 4.199459 4.316686 4.277567 16 S 3.470496 4.538146 3.624203 3.390733 3.883599 17 O 3.993612 5.584428 3.397459 3.495846 4.774915 18 H 4.882665 1.799877 4.768232 2.442609 1.079536 19 H 4.602446 2.081309 6.003894 4.926588 2.700769 11 12 13 14 15 11 C 0.000000 12 H 2.637462 0.000000 13 H 4.574170 2.493938 0.000000 14 H 1.080509 2.434709 4.763461 0.000000 15 O 3.850137 3.515217 3.810935 4.226937 0.000000 16 S 4.449284 4.379432 4.107757 5.084450 1.409685 17 O 5.717597 5.357192 4.426111 6.376616 2.615881 18 H 4.022141 5.615749 5.941494 5.102550 4.899264 19 H 1.080170 3.717590 5.562169 1.801371 4.446578 16 17 18 19 16 S 0.000000 17 O 1.410544 0.000000 18 H 4.217610 4.861583 0.000000 19 H 4.896179 6.183044 3.722935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634819 0.7829918 0.7641170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5045563132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -0.000037 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) = -0.113134299354E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337274 -0.000092875 0.000332389 2 6 0.000263129 -0.000070566 0.000274078 3 6 0.000237595 -0.000051669 0.000244812 4 6 0.000299540 -0.000044803 0.000273712 5 6 0.000488767 -0.000064320 0.000468504 6 6 0.000469279 -0.000079478 0.000464064 7 1 0.000011064 -0.000001907 0.000013031 8 1 0.000026596 -0.000008939 0.000025570 9 1 0.000015681 -0.000006977 0.000016834 10 6 0.000156020 -0.000042246 0.000179347 11 6 0.000165421 -0.000003424 0.000127526 12 1 0.000051737 -0.000000438 0.000054487 13 1 0.000050029 -0.000005354 0.000047886 14 1 0.000018166 0.000001046 0.000012937 15 8 -0.001071950 0.000137397 -0.001143083 16 16 -0.001377833 0.000119797 -0.001432299 17 8 -0.000147597 0.000222073 0.000028831 18 1 0.000009329 -0.000004383 0.000012343 19 1 -0.000002252 -0.000002932 -0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432299 RMS 0.000379256 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005033650 at pt 95 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.18608 # 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 -0.452031 -0.380673 1.844349 2 6 0 0.084238 0.794705 1.459567 3 6 0 1.227213 0.870604 0.532407 4 6 0 1.769507 -0.416883 0.021089 5 6 0 1.112781 -1.654619 0.479619 6 6 0 0.073168 -1.641840 1.336220 7 1 0 2.568852 2.186675 -0.491507 8 1 0 -1.291309 -0.430786 2.538968 9 1 0 -0.296852 1.743550 1.839722 10 6 0 1.732262 2.064981 0.180808 11 6 0 2.808379 -0.481081 -0.828209 12 1 0 1.508029 -2.588969 0.078285 13 1 0 -0.409965 -2.557955 1.672001 14 1 0 3.203354 -1.410646 -1.212116 15 8 0 -0.966873 -0.726891 -1.659029 16 16 0 -1.570483 0.365977 -1.005117 17 8 0 -2.790274 0.608189 -0.340014 18 1 0 1.348556 3.004713 0.548329 19 1 0 3.332003 0.386080 -1.203192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.471183 1.473695 0.000000 4 C 2.874164 2.525331 1.487666 0.000000 5 C 2.435993 2.831499 2.528365 1.474290 0.000000 6 C 1.457591 2.439691 2.879290 2.471367 1.347117 7 H 4.601438 3.452184 2.140196 2.771321 4.221228 8 H 1.090594 2.135197 3.473162 3.963395 3.393867 9 H 2.129888 1.090896 2.189493 3.499248 3.922307 10 C 3.676918 2.442296 1.343590 2.487277 3.782654 11 C 4.216980 3.779218 2.485641 1.343385 2.441855 12 H 3.440550 3.922291 3.500533 2.188516 1.091009 13 H 2.184497 3.395540 3.966616 3.472722 2.134607 14 H 4.874901 4.661582 3.486057 2.136416 2.700368 15 O 3.557891 3.625704 3.488322 3.225938 3.124013 16 S 3.150854 2.999430 3.231986 3.580713 3.672487 17 O 3.349130 3.396484 4.119488 4.687512 4.585405 18 H 4.047545 2.704254 2.137616 3.487478 4.665800 19 H 4.918773 4.219625 2.770778 2.141263 3.452717 6 7 8 9 10 6 C 0.000000 7 H 4.922048 0.000000 8 H 2.185189 5.561989 0.000000 9 H 3.442571 3.720651 2.491110 0.000000 10 C 4.222333 1.080139 4.575123 2.640571 0.000000 11 C 3.676070 2.699568 5.305455 4.659323 2.942546 12 H 2.130323 4.925118 4.306855 5.013080 4.660477 13 H 1.088776 6.005467 2.460334 4.306259 5.308891 14 H 4.042960 3.723249 5.935718 5.613742 4.022975 15 O 3.300051 4.727930 4.220914 4.335119 4.297077 16 S 3.494965 4.551135 3.643255 3.407778 3.898866 17 O 4.008951 5.588810 3.408064 3.501063 4.779836 18 H 4.882402 1.799880 4.768038 2.442457 1.079536 19 H 4.602291 2.081115 6.003836 4.926524 2.700618 11 12 13 14 15 11 C 0.000000 12 H 2.637391 0.000000 13 H 4.574078 2.493911 0.000000 14 H 1.080500 2.434689 4.763457 0.000000 15 O 3.873398 3.551159 3.841706 4.249475 0.000000 16 S 4.463545 4.402579 4.130756 5.097916 1.409364 17 O 5.724488 5.373286 4.442808 6.384342 2.616683 18 H 4.022027 5.615662 5.941238 5.102434 4.915131 19 H 1.080168 3.717524 5.562050 1.801347 4.463947 16 17 18 19 16 S 0.000000 17 O 1.410291 0.000000 18 H 4.230474 4.864401 0.000000 19 H 4.906527 6.186815 3.722785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576611 0.7769620 0.7589250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0506616494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 -0.000011 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115053463454E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-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 0.000320856 -0.000082921 0.000317407 2 6 0.000249506 -0.000062855 0.000260265 3 6 0.000221729 -0.000044566 0.000227958 4 6 0.000271277 -0.000037510 0.000246465 5 6 0.000433008 -0.000053975 0.000410168 6 6 0.000428999 -0.000069907 0.000422121 7 1 0.000010856 -0.000001535 0.000012690 8 1 0.000025956 -0.000008060 0.000025464 9 1 0.000015334 -0.000006302 0.000016613 10 6 0.000153061 -0.000036039 0.000175092 11 6 0.000158521 -0.000001630 0.000124086 12 1 0.000044979 -0.000000586 0.000046088 13 1 0.000045624 -0.000004564 0.000043212 14 1 0.000016910 0.000001056 0.000012146 15 8 -0.000985602 0.000104235 -0.001021007 16 16 -0.001299008 0.000118130 -0.001353973 17 8 -0.000121798 0.000193038 0.000021432 18 1 0.000009933 -0.000003732 0.000012932 19 1 -0.000000140 -0.000002277 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353973 RMS 0.000351139 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 = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005474945 at pt 143 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.48929 # 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 -0.444835 -0.382299 1.851484 2 6 0 0.089866 0.793271 1.465482 3 6 0 1.232089 0.869618 0.537502 4 6 0 1.775325 -0.417588 0.026545 5 6 0 1.122041 -1.655774 0.488531 6 6 0 0.082658 -1.643369 1.345340 7 1 0 2.571804 2.186342 -0.488127 8 1 0 -1.284238 -0.432827 2.545852 9 1 0 -0.292703 1.742047 1.844225 10 6 0 1.735744 2.064249 0.184763 11 6 0 2.812018 -0.481137 -0.825477 12 1 0 1.519696 -2.590148 0.089687 13 1 0 -0.398300 -2.559814 1.683375 14 1 0 3.207807 -1.410521 -1.208955 15 8 0 -0.982998 -0.725528 -1.675799 16 16 0 -1.580962 0.366932 -1.016687 17 8 0 -2.793131 0.611547 -0.339155 18 1 0 1.351323 3.003827 0.551932 19 1 0 3.332923 0.386443 -1.203260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.471016 1.473651 0.000000 4 C 2.874154 2.525370 1.487644 0.000000 5 C 2.436078 2.831543 2.528263 1.474217 0.000000 6 C 1.457645 2.439610 2.879044 2.471210 1.347068 7 H 4.601283 3.452137 2.140213 2.771231 4.221082 8 H 1.090549 2.135106 3.473001 3.963340 3.393868 9 H 2.129799 1.090863 2.189440 3.499247 3.922320 10 C 3.676749 2.442241 1.343591 2.487190 3.782523 11 C 4.216987 3.779248 2.485644 1.343395 2.441805 12 H 3.440626 3.922340 3.500463 2.188458 1.090991 13 H 2.184490 3.395432 3.966383 3.472588 2.134567 14 H 4.874969 4.661638 3.486059 2.136441 2.700376 15 O 3.584572 3.650402 3.514229 3.255941 3.159252 16 S 3.174672 3.022348 3.252914 3.601176 3.696383 17 O 3.361715 3.406084 4.127653 4.697195 4.599389 18 H 4.047328 2.704146 2.137585 3.487390 4.665669 19 H 4.918727 4.219610 2.770779 2.141260 3.452652 6 7 8 9 10 6 C 0.000000 7 H 4.921802 0.000000 8 H 2.185187 5.561846 0.000000 9 H 3.442503 3.720573 2.491084 0.000000 10 C 4.222092 1.080131 4.574978 2.640498 0.000000 11 C 3.675953 2.699436 5.305422 4.659308 2.942438 12 H 2.130290 4.925003 4.306835 5.013094 4.660378 13 H 1.088788 6.005242 2.460249 4.306162 5.308667 14 H 4.042920 3.723106 5.935733 5.613748 4.022865 15 O 3.332467 4.746174 4.242495 4.353850 4.316956 16 S 3.519675 4.564547 3.663243 3.425693 3.914703 17 O 4.023969 5.593273 3.419173 3.506754 4.784929 18 H 4.882155 1.799882 4.767860 2.442321 1.079537 19 H 4.602143 2.080951 6.003767 4.926458 2.700485 11 12 13 14 15 11 C 0.000000 12 H 2.637337 0.000000 13 H 4.573989 2.493887 0.000000 14 H 1.080490 2.434689 4.763450 0.000000 15 O 3.896783 3.585698 3.871760 4.272003 0.000000 16 S 4.478175 4.425208 4.153898 5.111616 1.409064 17 O 5.731331 5.388435 4.459077 6.391914 2.617435 18 H 4.021922 5.615565 5.940997 5.102325 4.931524 19 H 1.080165 3.717471 5.561935 1.801323 4.481847 16 17 18 19 16 S 0.000000 17 O 1.410049 0.000000 18 H 4.244063 4.867601 0.000000 19 H 4.917465 6.190791 3.722652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519449 0.7709892 0.7536509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6000406550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 -0.000011 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116819022921E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305099 -0.000073431 0.000303716 2 6 0.000239975 -0.000055463 0.000251518 3 6 0.000208338 -0.000037913 0.000214424 4 6 0.000246152 -0.000030796 0.000222820 5 6 0.000382559 -0.000044823 0.000358537 6 6 0.000390335 -0.000060862 0.000382048 7 1 0.000010295 -0.000001189 0.000012025 8 1 0.000025282 -0.000007197 0.000025295 9 1 0.000015487 -0.000005532 0.000017082 10 6 0.000148544 -0.000030292 0.000169566 11 6 0.000150471 0.000000439 0.000119540 12 1 0.000038923 -0.000000732 0.000038766 13 1 0.000041223 -0.000003939 0.000038661 14 1 0.000015537 0.000001087 0.000011194 15 8 -0.000906217 0.000073875 -0.000913226 16 16 -0.001226634 0.000114236 -0.001281311 17 8 -0.000097232 0.000167288 0.000013788 18 1 0.000010317 -0.000003133 0.000013290 19 1 0.000001547 -0.000001623 0.000002267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281311 RMS 0.000325820 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006070288 at pt 143 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.79250 # 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 -0.437408 -0.383860 1.858898 2 6 0 0.095770 0.791904 1.471727 3 6 0 1.237074 0.868713 0.542722 4 6 0 1.781059 -0.418207 0.031896 5 6 0 1.130903 -1.656809 0.496960 6 6 0 0.091993 -1.644797 1.354279 7 1 0 2.574808 2.186082 -0.484698 8 1 0 -1.276752 -0.434812 2.553235 9 1 0 -0.288085 1.740592 1.849295 10 6 0 1.739392 2.063589 0.188904 11 6 0 2.815742 -0.481135 -0.822626 12 1 0 1.530563 -2.591158 0.100113 13 1 0 -0.386932 -2.561554 1.694386 14 1 0 3.212223 -1.410331 -1.205816 15 8 0 -0.999095 -0.724541 -1.692070 16 16 0 -1.591630 0.367889 -1.028618 17 8 0 -2.795845 0.614751 -0.338317 18 1 0 1.354418 3.003003 0.555914 19 1 0 3.334217 0.386829 -1.202852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.470859 1.473610 0.000000 4 C 2.874145 2.525407 1.487624 0.000000 5 C 2.436159 2.831584 2.528167 1.474151 0.000000 6 C 1.457693 2.439533 2.878814 2.471065 1.347024 7 H 4.601140 3.452096 2.140230 2.771142 4.220938 8 H 1.090505 2.135019 3.472846 3.963286 3.393869 9 H 2.129715 1.090830 2.189387 3.499244 3.922329 10 C 3.676594 2.442194 1.343592 2.487107 3.782396 11 C 4.216991 3.779277 2.485651 1.343405 2.441761 12 H 3.440697 3.922380 3.500392 2.188405 1.090974 13 H 2.184483 3.395329 3.966164 3.472462 2.134530 14 H 4.875030 4.661690 3.486064 2.136462 2.700387 15 O 3.611222 3.675316 3.540227 3.285598 3.193410 16 S 3.199234 3.046117 3.274370 3.621832 3.720077 17 O 3.374493 3.416003 4.135838 4.706603 4.612702 18 H 4.047128 2.704047 2.137554 3.487305 4.665541 19 H 4.918681 4.219597 2.770785 2.141258 3.452594 6 7 8 9 10 6 C 0.000000 7 H 4.921569 0.000000 8 H 2.185183 5.561712 0.000000 9 H 3.442435 3.720503 2.491059 0.000000 10 C 4.221866 1.080123 4.574844 2.640433 0.000000 11 C 3.675845 2.699313 5.305384 4.659289 2.942337 12 H 2.130261 4.924883 4.306815 5.013100 4.660275 13 H 1.088800 6.005028 2.460170 4.306069 5.308454 14 H 4.042882 3.722969 5.935739 5.613749 4.022760 15 O 3.364162 4.764689 4.264229 4.373063 4.337170 16 S 3.544529 4.578305 3.684175 3.444695 3.931089 17 O 4.038570 5.597715 3.430787 3.513122 4.790142 18 H 4.881921 1.799885 4.767695 2.442198 1.079537 19 H 4.602004 2.080807 6.003692 4.926393 2.700366 11 12 13 14 15 11 C 0.000000 12 H 2.637296 0.000000 13 H 4.573906 2.493866 0.000000 14 H 1.080480 2.434703 4.763444 0.000000 15 O 3.920225 3.618749 3.900954 4.294409 0.000000 16 S 4.493128 4.447255 4.177042 5.125472 1.408783 17 O 5.738068 5.402580 4.474781 6.399249 2.618140 18 H 4.021823 5.615462 5.940767 5.102220 4.948438 19 H 1.080162 3.717430 5.561825 1.801299 4.500230 16 17 18 19 16 S 0.000000 17 O 1.409819 0.000000 18 H 4.258375 4.871147 0.000000 19 H 4.928963 6.194919 3.722530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463186 0.7650772 0.7483134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1529100081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118447181846E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290352 -0.000064499 0.000291540 2 6 0.000233479 -0.000048373 0.000246428 3 6 0.000196851 -0.000031685 0.000203457 4 6 0.000223622 -0.000024587 0.000202170 5 6 0.000336755 -0.000036683 0.000312658 6 6 0.000353775 -0.000052385 0.000344445 7 1 0.000009486 -0.000000870 0.000011170 8 1 0.000024639 -0.000006369 0.000025121 9 1 0.000015980 -0.000004705 0.000018005 10 6 0.000143056 -0.000024967 0.000163338 11 6 0.000141840 0.000002639 0.000114467 12 1 0.000033451 -0.000000860 0.000032342 13 1 0.000036935 -0.000003453 0.000034340 14 1 0.000014117 0.000001132 0.000010173 15 8 -0.000833981 0.000046470 -0.000818865 16 16 -0.001160009 0.000108234 -0.001213728 17 8 -0.000073814 0.000144529 0.000006046 18 1 0.000010553 -0.000002586 0.000013487 19 1 0.000002915 -0.000000981 0.000003407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213728 RMS 0.000303090 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006817980 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.09570 # 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 -0.429755 -0.385338 1.866602 2 6 0 0.102004 0.790617 1.478385 3 6 0 1.242180 0.867898 0.548096 4 6 0 1.786697 -0.418731 0.037149 5 6 0 1.139330 -1.657716 0.504884 6 6 0 0.101115 -1.646111 1.362989 7 1 0 2.577792 2.185904 -0.481300 8 1 0 -1.268849 -0.436719 2.561141 9 1 0 -0.282877 1.739195 1.855086 10 6 0 1.743177 2.063012 0.193209 11 6 0 2.819524 -0.481065 -0.819674 12 1 0 1.540574 -2.591998 0.109528 13 1 0 -0.375962 -2.563159 1.704937 14 1 0 3.216544 -1.410067 -1.202747 15 8 0 -1.015138 -0.723950 -1.707855 16 16 0 -1.602468 0.368819 -1.040900 17 8 0 -2.798386 0.617803 -0.337510 18 1 0 1.357823 3.002254 0.560259 19 1 0 3.335866 0.387251 -1.201979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.470713 1.473570 0.000000 4 C 2.874138 2.525445 1.487608 0.000000 5 C 2.436236 2.831622 2.528076 1.474091 0.000000 6 C 1.457737 2.439459 2.878597 2.470931 1.346986 7 H 4.601007 3.452059 2.140247 2.771055 4.220799 8 H 1.090460 2.134937 3.472699 3.963233 3.393870 9 H 2.129635 1.090796 2.189333 3.499238 3.922336 10 C 3.676452 2.442154 1.343593 2.487026 3.782273 11 C 4.216995 3.779307 2.485660 1.343414 2.441723 12 H 3.440763 3.922414 3.500322 2.188357 1.090956 13 H 2.184475 3.395231 3.965957 3.472345 2.134494 14 H 4.875086 4.661742 3.486070 2.136482 2.700398 15 O 3.637867 3.700547 3.566340 3.314887 3.226432 16 S 3.224528 3.070820 3.296363 3.642645 3.743494 17 O 3.387450 3.426310 4.144034 4.715692 4.625280 18 H 4.046943 2.703955 2.137522 3.487222 4.665418 19 H 4.918636 4.219587 2.770795 2.141254 3.452541 6 7 8 9 10 6 C 0.000000 7 H 4.921349 0.000000 8 H 2.185177 5.561587 0.000000 9 H 3.442369 3.720440 2.491035 0.000000 10 C 4.221653 1.080114 4.574720 2.640376 0.000000 11 C 3.675744 2.699195 5.305343 4.659268 2.942241 12 H 2.130237 4.924758 4.306796 5.013100 4.660168 13 H 1.088810 6.004823 2.460098 4.305979 5.308251 14 H 4.042848 3.722834 5.935740 5.613745 4.022658 15 O 3.395068 4.783392 4.286164 4.392931 4.357696 16 S 3.569429 4.592334 3.706062 3.464966 3.947995 17 O 4.052667 5.602045 3.442917 3.520339 4.795424 18 H 4.881700 1.799889 4.767543 2.442087 1.079537 19 H 4.601873 2.080674 6.003615 4.926326 2.700256 11 12 13 14 15 11 C 0.000000 12 H 2.637265 0.000000 13 H 4.573828 2.493846 0.000000 14 H 1.080470 2.434729 4.763439 0.000000 15 O 3.943665 3.650226 3.929171 4.316599 0.000000 16 S 4.508354 4.468628 4.200052 5.139408 1.408521 17 O 5.744641 5.415647 4.489793 6.406268 2.618801 18 H 4.021728 5.615355 5.940549 5.102118 4.965872 19 H 1.080157 3.717398 5.561721 1.801275 4.519061 16 17 18 19 16 S 0.000000 17 O 1.409599 0.000000 18 H 4.273408 4.875005 0.000000 19 H 4.940995 6.199153 3.722416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407689 0.7592308 0.7429322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7095659638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119953012153E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276800 -0.000056195 0.000280874 2 6 0.000229120 -0.000041611 0.000243810 3 6 0.000186801 -0.000025866 0.000194436 4 6 0.000203252 -0.000018843 0.000184020 5 6 0.000295050 -0.000029409 0.000271741 6 6 0.000319609 -0.000044458 0.000309669 7 1 0.000008504 -0.000000580 0.000010236 8 1 0.000024070 -0.000005592 0.000024966 9 1 0.000016696 -0.000003877 0.000019183 10 6 0.000137047 -0.000020038 0.000156830 11 6 0.000133070 0.000004867 0.000109268 12 1 0.000028474 -0.000000942 0.000026684 13 1 0.000032843 -0.000003066 0.000030315 14 1 0.000012702 0.000001192 0.000009150 15 8 -0.000768844 0.000022082 -0.000736843 16 16 -0.001098393 0.000100305 -0.001150608 17 8 -0.000051540 0.000124494 -0.000001643 18 1 0.000010693 -0.000002095 0.000013572 19 1 0.000004046 -0.000000368 0.000004343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150608 RMS 0.000282712 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007704288 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.39890 # 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 -0.421878 -0.386717 1.874612 2 6 0 0.108612 0.789424 1.485517 3 6 0 1.247413 0.867181 0.553644 4 6 0 1.792222 -0.419152 0.042304 5 6 0 1.147279 -1.658488 0.512277 6 6 0 0.109970 -1.647296 1.371429 7 1 0 2.580695 2.185819 -0.477996 8 1 0 -1.260519 -0.438529 2.569597 9 1 0 -0.276982 1.737869 1.861720 10 6 0 1.747078 2.062528 0.197659 11 6 0 2.823336 -0.480917 -0.816634 12 1 0 1.549671 -2.592666 0.117893 13 1 0 -0.365478 -2.564613 1.714950 14 1 0 3.220725 -1.409717 -1.199785 15 8 0 -1.031108 -0.723769 -1.723180 16 16 0 -1.613453 0.369695 -1.053514 17 8 0 -2.800724 0.620702 -0.336742 18 1 0 1.361525 3.001592 0.564957 19 1 0 3.337858 0.387721 -1.200644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347635 0.000000 3 C 2.470577 1.473534 0.000000 4 C 2.874133 2.525482 1.487594 0.000000 5 C 2.436311 2.831660 2.527992 1.474035 0.000000 6 C 1.457777 2.439390 2.878393 2.470807 1.346951 7 H 4.600885 3.452028 2.140263 2.770970 4.220666 8 H 1.090416 2.134857 3.472559 3.963182 3.393870 9 H 2.129560 1.090762 2.189279 3.499231 3.922341 10 C 3.676322 2.442119 1.343594 2.486948 3.782156 11 C 4.217000 3.779337 2.485671 1.343423 2.441689 12 H 3.440826 3.922446 3.500254 2.188312 1.090939 13 H 2.184469 3.395138 3.965761 3.472235 2.134460 14 H 4.875141 4.661793 3.486077 2.136498 2.700411 15 O 3.664543 3.726184 3.592590 3.343787 3.258272 16 S 3.250529 3.096508 3.318886 3.663566 3.766546 17 O 3.400572 3.437053 4.152223 4.724417 4.637053 18 H 4.046771 2.703870 2.137489 3.487141 4.665300 19 H 4.918594 4.219580 2.770807 2.141251 3.452493 6 7 8 9 10 6 C 0.000000 7 H 4.921141 0.000000 8 H 2.185169 5.561470 0.000000 9 H 3.442305 3.720383 2.491012 0.000000 10 C 4.221452 1.080105 4.574605 2.640326 0.000000 11 C 3.675652 2.699080 5.305302 4.659245 2.942148 12 H 2.130216 4.924633 4.306777 5.013096 4.660061 13 H 1.088819 6.004627 2.460031 4.305894 5.308060 14 H 4.042818 3.722700 5.935738 5.613739 4.022558 15 O 3.425137 4.802218 4.308355 4.413601 4.378515 16 S 3.594272 4.606561 3.728904 3.486638 3.965386 17 O 4.066178 5.606176 3.455576 3.528536 4.800724 18 H 4.881491 1.799892 4.767402 2.441986 1.079537 19 H 4.601752 2.080547 6.003539 4.926261 2.700151 11 12 13 14 15 11 C 0.000000 12 H 2.637242 0.000000 13 H 4.573756 2.493828 0.000000 14 H 1.080459 2.434761 4.763435 0.000000 15 O 3.967057 3.680047 3.956325 4.338496 0.000000 16 S 4.523799 4.489225 4.222795 5.153346 1.408276 17 O 5.750992 5.427556 4.504008 6.412900 2.619419 18 H 4.021636 5.615246 5.940342 5.102018 4.983831 19 H 1.080152 3.717373 5.561625 1.801251 4.538317 16 17 18 19 16 S 0.000000 17 O 1.409389 0.000000 18 H 4.289152 4.879140 0.000000 19 H 4.953530 6.203451 3.722306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352850 0.7534557 0.7375277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2703853358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 -0.000014 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121350282035E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.26D-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 0.000264465 -0.000048551 0.000271532 2 6 0.000226152 -0.000035227 0.000242681 3 6 0.000177813 -0.000020451 0.000186849 4 6 0.000184718 -0.000013543 0.000167973 5 6 0.000257026 -0.000022880 0.000235181 6 6 0.000287965 -0.000037045 0.000277827 7 1 0.000007409 -0.000000320 0.000009311 8 1 0.000023600 -0.000004881 0.000024825 9 1 0.000017547 -0.000003110 0.000020450 10 6 0.000130830 -0.000015489 0.000150321 11 6 0.000124478 0.000007057 0.000104203 12 1 0.000023920 -0.000000941 0.000021697 13 1 0.000028999 -0.000002736 0.000026618 14 1 0.000011334 0.000001276 0.000008174 15 8 -0.000710552 0.000000693 -0.000665946 16 16 -0.001041088 0.000090686 -0.001091199 17 8 -0.000030379 0.000106925 -0.000009199 18 1 0.000010775 -0.000001661 0.000013574 19 1 0.000004989 0.000000196 0.000005128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091199 RMS 0.000264421 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008713577 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.70210 # 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 -0.413782 -0.387981 1.882938 2 6 0 0.115620 0.788335 1.493168 3 6 0 1.252772 0.866571 0.559378 4 6 0 1.797616 -0.419463 0.047357 5 6 0 1.154708 -1.659119 0.519116 6 6 0 0.118511 -1.648341 1.379566 7 1 0 2.583465 2.185834 -0.474836 8 1 0 -1.251756 -0.440224 2.578627 9 1 0 -0.270333 1.736628 1.869286 10 6 0 1.751070 2.062146 0.202237 11 6 0 2.827159 -0.480684 -0.813515 12 1 0 1.557798 -2.593161 0.125170 13 1 0 -0.355553 -2.565903 1.724367 14 1 0 3.224726 -1.409277 -1.196954 15 8 0 -1.046990 -0.724005 -1.738079 16 16 0 -1.624555 0.370486 -1.066430 17 8 0 -2.802828 0.623452 -0.336021 18 1 0 1.365510 3.001026 0.569996 19 1 0 3.340187 0.388246 -1.198845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347555 0.000000 3 C 2.470449 1.473500 0.000000 4 C 2.874131 2.525521 1.487583 0.000000 5 C 2.436383 2.831697 2.527914 1.473985 0.000000 6 C 1.457815 2.439324 2.878201 2.470691 1.346921 7 H 4.600773 3.452000 2.140279 2.770888 4.220539 8 H 1.090373 2.134782 3.472426 3.963133 3.393871 9 H 2.129491 1.090727 2.189225 3.499223 3.922346 10 C 3.676202 2.442089 1.343596 2.486873 3.782046 11 C 4.217007 3.779370 2.485684 1.343431 2.441660 12 H 3.440886 3.922475 3.500190 2.188272 1.090922 13 H 2.184463 3.395050 3.965576 3.472133 2.134427 14 H 4.875194 4.661844 3.486085 2.136512 2.700424 15 O 3.691291 3.752304 3.618998 3.372286 3.288897 16 S 3.277196 3.123195 3.341910 3.684534 3.789136 17 O 3.413842 3.448254 4.160378 4.732730 4.647955 18 H 4.046612 2.703789 2.137456 3.487064 4.665188 19 H 4.918557 4.219578 2.770820 2.141247 3.452450 6 7 8 9 10 6 C 0.000000 7 H 4.920945 0.000000 8 H 2.185160 5.561361 0.000000 9 H 3.442243 3.720330 2.490993 0.000000 10 C 4.221263 1.080096 4.574500 2.640281 0.000000 11 C 3.675568 2.698965 5.305262 4.659222 2.942058 12 H 2.130198 4.924510 4.306760 5.013091 4.659955 13 H 1.088828 6.004443 2.459969 4.305815 5.307879 14 H 4.042793 3.722565 5.935736 5.613731 4.022459 15 O 3.454346 4.821116 4.330867 4.435199 4.399615 16 S 3.618955 4.620921 3.752688 3.509799 3.983224 17 O 4.079033 5.610033 3.468776 3.537806 4.805991 18 H 4.881293 1.799896 4.767272 2.441892 1.079536 19 H 4.601640 2.080419 6.003466 4.926197 2.700049 11 12 13 14 15 11 C 0.000000 12 H 2.637227 0.000000 13 H 4.573690 2.493810 0.000000 14 H 1.080449 2.434798 4.763434 0.000000 15 O 3.990370 3.708148 3.982362 4.360043 0.000000 16 S 4.539406 4.508934 4.245149 5.167216 1.408050 17 O 5.757071 5.438231 4.517338 6.419081 2.619995 18 H 4.021545 5.615138 5.940146 5.101918 5.002322 19 H 1.080147 3.717353 5.561535 1.801228 4.557982 16 17 18 19 16 S 0.000000 17 O 1.409190 0.000000 18 H 4.305592 4.883520 0.000000 19 H 4.966540 6.207772 3.722200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298594 0.7477591 0.7321196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8358064034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122651278243E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253242 -0.000041598 0.000263190 2 6 0.000223942 -0.000029270 0.000242222 3 6 0.000169598 -0.000015437 0.000180275 4 6 0.000167772 -0.000008683 0.000153705 5 6 0.000222363 -0.000016998 0.000202489 6 6 0.000258845 -0.000030086 0.000248889 7 1 0.000006242 -0.000000091 0.000008462 8 1 0.000023231 -0.000004248 0.000024665 9 1 0.000018467 -0.000002466 0.000021667 10 6 0.000124618 -0.000011310 0.000143979 11 6 0.000116273 0.000009162 0.000099413 12 1 0.000019734 -0.000000816 0.000017319 13 1 0.000025435 -0.000002417 0.000023257 14 1 0.000010035 0.000001390 0.000007270 15 8 -0.000658696 -0.000017782 -0.000604897 16 16 -0.000987278 0.000079640 -0.001034696 17 8 -0.000010427 0.000091607 -0.000016524 18 1 0.000010822 -0.000001288 0.000013507 19 1 0.000005780 0.000000691 0.000005809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034696 RMS 0.000247926 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009813384 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.00530 # 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 -0.405475 -0.389120 1.891582 2 6 0 0.123041 0.787360 1.501360 3 6 0 1.258252 0.866077 0.565301 4 6 0 1.802862 -0.419658 0.052304 5 6 0 1.161585 -1.659601 0.525381 6 6 0 0.126704 -1.649235 1.387376 7 1 0 2.586067 2.185957 -0.471853 8 1 0 -1.242557 -0.441792 2.588244 9 1 0 -0.262884 1.735483 1.877836 10 6 0 1.755137 2.061873 0.206930 11 6 0 2.830975 -0.480360 -0.810324 12 1 0 1.564906 -2.593480 0.131330 13 1 0 -0.346242 -2.567019 1.733146 14 1 0 3.228522 -1.408740 -1.194270 15 8 0 -1.062783 -0.724657 -1.752595 16 16 0 -1.635738 0.371162 -1.079605 17 8 0 -2.804670 0.626062 -0.335355 18 1 0 1.369767 3.000565 0.575368 19 1 0 3.342848 0.388833 -1.196580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347481 0.000000 3 C 2.470329 1.473468 0.000000 4 C 2.874131 2.525560 1.487575 0.000000 5 C 2.436454 2.831736 2.527842 1.473939 0.000000 6 C 1.457851 2.439262 2.878020 2.470584 1.346894 7 H 4.600670 3.451976 2.140296 2.770808 4.220419 8 H 1.090329 2.134710 3.472300 3.963087 3.393871 9 H 2.129426 1.090692 2.189171 3.499215 3.922351 10 C 3.676093 2.442063 1.343597 2.486801 3.781942 11 C 4.217017 3.779405 2.485698 1.343439 2.441635 12 H 3.440944 3.922504 3.500128 2.188235 1.090905 13 H 2.184458 3.394968 3.965402 3.472037 2.134396 14 H 4.875248 4.661897 3.486092 2.136524 2.700437 15 O 3.718153 3.778967 3.645583 3.400383 3.318298 16 S 3.304471 3.150858 3.365388 3.705480 3.811167 17 O 3.427240 3.459918 4.168468 4.740586 4.657928 18 H 4.046464 2.703714 2.137423 3.486989 4.665082 19 H 4.918524 4.219581 2.770835 2.141244 3.452411 6 7 8 9 10 6 C 0.000000 7 H 4.920762 0.000000 8 H 2.185149 5.561261 0.000000 9 H 3.442186 3.720280 2.490977 0.000000 10 C 4.221086 1.080087 4.574403 2.640240 0.000000 11 C 3.675492 2.698850 5.305225 4.659198 2.941969 12 H 2.130183 4.924390 4.306743 5.013085 4.659851 13 H 1.088836 6.004268 2.459912 4.305741 5.307709 14 H 4.042772 3.722429 5.935735 5.613723 4.022359 15 O 3.482691 4.840050 4.353758 4.457820 4.420991 16 S 3.643378 4.635352 3.777380 3.534481 4.001464 17 O 4.091177 5.613551 3.482519 3.548198 4.811182 18 H 4.881107 1.799901 4.767151 2.441804 1.079537 19 H 4.601536 2.080288 6.003396 4.926134 2.699949 11 12 13 14 15 11 C 0.000000 12 H 2.637218 0.000000 13 H 4.573630 2.493793 0.000000 14 H 1.080438 2.434839 4.763435 0.000000 15 O 4.013590 3.734491 4.007258 4.381209 0.000000 16 S 4.555122 4.527648 4.266999 5.180949 1.407840 17 O 5.762834 5.447609 4.529717 6.424761 2.620530 18 H 4.021456 5.615032 5.939961 5.101819 5.021353 19 H 1.080141 3.717339 5.561451 1.801206 4.578056 16 17 18 19 16 S 0.000000 17 O 1.409000 0.000000 18 H 4.322703 4.888109 0.000000 19 H 4.979992 6.212082 3.722095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244888 0.7421483 0.7267258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4062928532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123866653074E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-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 0.000242935 -0.000035356 0.000255445 2 6 0.000221963 -0.000023786 0.000241744 3 6 0.000161910 -0.000010829 0.000174364 4 6 0.000152231 -0.000004263 0.000140945 5 6 0.000190826 -0.000011680 0.000173281 6 6 0.000232144 -0.000023523 0.000222682 7 1 0.000005036 0.000000107 0.000007732 8 1 0.000022952 -0.000003701 0.000024445 9 1 0.000019402 -0.000001993 0.000022726 10 6 0.000118549 -0.000007485 0.000137885 11 6 0.000108583 0.000011147 0.000094957 12 1 0.000015879 -0.000000529 0.000013505 13 1 0.000022163 -0.000002074 0.000020223 14 1 0.000008823 0.000001541 0.000006459 15 8 -0.000612757 -0.000033469 -0.000552408 16 16 -0.000936136 0.000067446 -0.000980212 17 8 0.000008216 0.000078334 -0.000023561 18 1 0.000010845 -0.000000980 0.000013378 19 1 0.000006435 0.000001093 0.000006410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980212 RMS 0.000232923 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= -0.0000000002 Current lowest Hessian eigenvalue = 0.0000000294 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010974164 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 10.30849 # 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 -0.396969 -0.390123 1.900539 2 6 0 0.130875 0.786506 1.510097 3 6 0 1.263844 0.865702 0.571411 4 6 0 1.807945 -0.419731 0.057140 5 6 0 1.167883 -1.659930 0.531061 6 6 0 0.134518 -1.649970 1.394841 7 1 0 2.588476 2.186192 -0.469065 8 1 0 -1.232928 -0.443221 2.598449 9 1 0 -0.254618 1.734441 1.887390 10 6 0 1.759263 2.061714 0.211728 11 6 0 2.834774 -0.479941 -0.807062 12 1 0 1.570966 -2.593620 0.136362 13 1 0 -0.337583 -2.567954 1.741261 14 1 0 3.232096 -1.408102 -1.191738 15 8 0 -1.078493 -0.725719 -1.766778 16 16 0 -1.646966 0.371695 -1.092990 17 8 0 -2.806224 0.628540 -0.334751 18 1 0 1.374283 3.000215 0.581060 19 1 0 3.345836 0.389487 -1.193846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470218 1.473439 0.000000 4 C 2.874133 2.525600 1.487568 0.000000 5 C 2.436522 2.831775 2.527777 1.473898 0.000000 6 C 1.457884 2.439204 2.877850 2.470484 1.346869 7 H 4.600576 3.451956 2.140312 2.770732 4.220307 8 H 1.090287 2.134642 3.472180 3.963043 3.393872 9 H 2.129368 1.090658 2.189117 3.499205 3.922358 10 C 3.675993 2.442041 1.343599 2.486733 3.781844 11 C 4.217029 3.779442 2.485712 1.343447 2.441613 12 H 3.441001 3.922533 3.500071 2.188202 1.090889 13 H 2.184455 3.394892 3.965237 3.471947 2.134366 14 H 4.875302 4.661951 3.486100 2.136534 2.700450 15 O 3.745172 3.806220 3.672368 3.428094 3.346493 16 S 3.332278 3.179442 3.389261 3.726334 3.832547 17 O 3.440742 3.472027 4.176461 4.747948 4.666932 18 H 4.046326 2.703642 2.137390 3.486917 4.664982 19 H 4.918496 4.219586 2.770849 2.141240 3.452375 6 7 8 9 10 6 C 0.000000 7 H 4.920589 0.000000 8 H 2.185137 5.561167 0.000000 9 H 3.442132 3.720234 2.490965 0.000000 10 C 4.220919 1.080077 4.574314 2.640203 0.000000 11 C 3.675422 2.698735 5.305191 4.659174 2.941882 12 H 2.130170 4.924273 4.306728 5.013079 4.659750 13 H 1.088843 6.004104 2.459858 4.305675 5.307548 14 H 4.042756 3.722291 5.935735 5.613713 4.022260 15 O 3.510195 4.859007 4.377084 4.481529 4.442649 16 S 3.667441 4.649802 3.802925 3.560671 4.020056 17 O 4.102568 5.616682 3.496798 3.559722 4.816254 18 H 4.880931 1.799906 4.767039 2.441721 1.079537 19 H 4.601440 2.080157 6.003331 4.926072 2.699851 11 12 13 14 15 11 C 0.000000 12 H 2.637214 0.000000 13 H 4.573576 2.493776 0.000000 14 H 1.080427 2.434882 4.763438 0.000000 15 O 4.036721 3.759072 4.031019 4.401987 0.000000 16 S 4.570890 4.545271 4.288240 5.194485 1.407647 17 O 5.768247 5.455644 4.541100 6.429903 2.621026 18 H 4.021368 5.614929 5.939786 5.101720 5.040937 19 H 1.080135 3.717330 5.561374 1.801185 4.598546 16 17 18 19 16 S 0.000000 17 O 1.408821 0.000000 18 H 4.340450 4.892872 0.000000 19 H 4.993853 6.216353 3.721991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191741 0.7366306 0.7213615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9822882059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125005329715E-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=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.84D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-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 0.000233279 -0.000029827 0.000247859 2 6 0.000219773 -0.000018804 0.000240691 3 6 0.000154562 -0.000006624 0.000168817 4 6 0.000137956 -0.000000289 0.000129472 5 6 0.000162227 -0.000006858 0.000147234 6 6 0.000207711 -0.000017308 0.000198975 7 1 0.000003823 0.000000277 0.000007147 8 1 0.000022738 -0.000003246 0.000024117 9 1 0.000020301 -0.000001721 0.000023543 10 6 0.000112692 -0.000004002 0.000132063 11 6 0.000101462 0.000012988 0.000090828 12 1 0.000012333 -0.000000056 0.000010224 13 1 0.000019183 -0.000001679 0.000017497 14 1 0.000007710 0.000001730 0.000005746 15 8 -0.000572148 -0.000046536 -0.000507230 16 16 -0.000886833 0.000054389 -0.000926848 17 8 0.000025420 0.000066918 -0.000030273 18 1 0.000010852 -0.000000738 0.000013189 19 1 0.000006960 0.000001388 0.000006949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926848 RMS 0.000219104 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012171073 at pt 143 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 10.61168 # 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 -0.388278 -0.390986 1.909794 2 6 0 0.139112 0.785779 1.519364 3 6 0 1.269537 0.865452 0.577698 4 6 0 1.812857 -0.419680 0.061863 5 6 0 1.173589 -1.660102 0.536155 6 6 0 0.141937 -1.650543 1.401951 7 1 0 2.590681 2.186544 -0.466474 8 1 0 -1.222882 -0.444506 2.609226 9 1 0 -0.245542 1.733507 1.897933 10 6 0 1.763437 2.061675 0.216622 11 6 0 2.838550 -0.479423 -0.803730 12 1 0 1.575965 -2.593577 0.140272 13 1 0 -0.329598 -2.568700 1.748703 14 1 0 3.235442 -1.407362 -1.189355 15 8 0 -1.094140 -0.727180 -1.780687 16 16 0 -1.658198 0.372058 -1.106529 17 8 0 -2.807473 0.630902 -0.334215 18 1 0 1.379045 2.999981 0.587062 19 1 0 3.349148 0.390210 -1.190646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.470114 1.473412 0.000000 4 C 2.874137 2.525640 1.487564 0.000000 5 C 2.436589 2.831814 2.527717 1.473859 0.000000 6 C 1.457915 2.439150 2.877690 2.470390 1.346848 7 H 4.600490 3.451940 2.140328 2.770660 4.220201 8 H 1.090245 2.134579 3.472066 3.963002 3.393872 9 H 2.129315 1.090625 2.189064 3.499196 3.922365 10 C 3.675901 2.442024 1.343601 2.486667 3.781751 11 C 4.217043 3.779479 2.485726 1.343453 2.441595 12 H 3.441056 3.922561 3.500018 2.188172 1.090874 13 H 2.184452 3.394821 3.965083 3.471862 2.134337 14 H 4.875356 4.662005 3.486108 2.136542 2.700463 15 O 3.772389 3.834095 3.699381 3.455456 3.373528 16 S 3.360527 3.208863 3.413457 3.747027 3.853194 17 O 3.454321 3.484552 4.184328 4.754792 4.674943 18 H 4.046196 2.703574 2.137357 3.486848 4.664887 19 H 4.918470 4.219592 2.770863 2.141236 3.452344 6 7 8 9 10 6 C 0.000000 7 H 4.920426 0.000000 8 H 2.185125 5.561081 0.000000 9 H 3.442082 3.720192 2.490958 0.000000 10 C 4.220761 1.080068 4.574232 2.640170 0.000000 11 C 3.675359 2.698622 5.305159 4.659148 2.941796 12 H 2.130160 4.924160 4.306714 5.013075 4.659651 13 H 1.088851 6.003948 2.459808 4.305615 5.307395 14 H 4.042744 3.722155 5.935736 5.613703 4.022162 15 O 3.536900 4.877996 4.400887 4.506367 4.464605 16 S 3.691053 4.664226 3.829244 3.588305 4.038951 17 O 4.113184 5.619393 3.511591 3.572354 4.821177 18 H 4.880763 1.799911 4.766934 2.441643 1.079537 19 H 4.601351 2.080027 6.003269 4.926009 2.699755 11 12 13 14 15 11 C 0.000000 12 H 2.637216 0.000000 13 H 4.573527 2.493761 0.000000 14 H 1.080417 2.434929 4.763445 0.000000 15 O 4.059787 3.781929 4.053679 4.422398 0.000000 16 S 4.586660 4.561723 4.308780 5.207774 1.407471 17 O 5.773286 5.462319 4.551468 6.434486 2.621483 18 H 4.021282 5.614828 5.939619 5.101622 5.061087 19 H 1.080128 3.717326 5.561304 1.801166 4.619472 16 17 18 19 16 S 0.000000 17 O 1.408652 0.000000 18 H 4.358793 4.897777 0.000000 19 H 5.008086 6.220562 3.721889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139203 0.7312119 0.7160392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5641712296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126074491840E-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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223992 -0.000025001 0.000240029 2 6 0.000217016 -0.000014338 0.000238625 3 6 0.000147403 -0.000002827 0.000163389 4 6 0.000124846 0.000003243 0.000119092 5 6 0.000136421 -0.000002475 0.000124078 6 6 0.000185351 -0.000011411 0.000177495 7 1 0.000002633 0.000000421 0.000006716 8 1 0.000022553 -0.000002883 0.000023637 9 1 0.000021121 -0.000001661 0.000024061 10 6 0.000107084 -0.000000846 0.000126498 11 6 0.000094912 0.000014666 0.000086987 12 1 0.000009079 0.000000611 0.000007442 13 1 0.000016483 -0.000001218 0.000015048 14 1 0.000006702 0.000001954 0.000005133 15 8 -0.000536249 -0.000057186 -0.000468203 16 16 -0.000838567 0.000040768 -0.000873766 17 8 0.000041023 0.000057176 -0.000036630 18 1 0.000010842 -0.000000559 0.000012938 19 1 0.000007355 0.000001564 0.000007431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873766 RMS 0.000206179 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013388138 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.91488 # 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 -0.379421 -0.391705 1.919323 2 6 0 0.147730 0.785178 1.529131 3 6 0 1.275320 0.865329 0.584152 4 6 0 1.817592 -0.419501 0.066472 5 6 0 1.178701 -1.660112 0.540669 6 6 0 0.148950 -1.650947 1.408699 7 1 0 2.592683 2.187017 -0.464070 8 1 0 -1.212443 -0.445643 2.620542 9 1 0 -0.235679 1.732683 1.909426 10 6 0 1.767652 2.061757 0.221611 11 6 0 2.842301 -0.478805 -0.800326 12 1 0 1.579913 -2.593350 0.143087 13 1 0 -0.322297 -2.569253 1.755472 14 1 0 3.238565 -1.406518 -1.187113 15 8 0 -1.109758 -0.729024 -1.794383 16 16 0 -1.669395 0.372226 -1.120158 17 8 0 -2.808402 0.633163 -0.333757 18 1 0 1.384041 2.999865 0.593363 19 1 0 3.352781 0.391004 -1.186985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.470017 1.473387 0.000000 4 C 2.874143 2.525681 1.487561 0.000000 5 C 2.436655 2.831854 2.527662 1.473825 0.000000 6 C 1.457945 2.439101 2.877539 2.470303 1.346828 7 H 4.600410 3.451927 2.140344 2.770592 4.220100 8 H 1.090204 2.134519 3.471959 3.962963 3.393873 9 H 2.129269 1.090593 2.189012 3.499185 3.922375 10 C 3.675816 2.442009 1.343603 2.486605 3.781662 11 C 4.217057 3.779515 2.485740 1.343460 2.441581 12 H 3.441111 3.922591 3.499967 2.188145 1.090860 13 H 2.184451 3.394755 3.964937 3.471783 2.134310 14 H 4.875409 4.662057 3.486115 2.136549 2.700478 15 O 3.799841 3.862619 3.726659 3.482523 3.399476 16 S 3.389110 3.239013 3.437902 3.767492 3.873034 17 O 3.467949 3.497453 4.192045 4.761103 4.681957 18 H 4.046074 2.703510 2.137324 3.486782 4.664797 19 H 4.918446 4.219598 2.770875 2.141233 3.452316 6 7 8 9 10 6 C 0.000000 7 H 4.920271 0.000000 8 H 2.185112 5.561000 0.000000 9 H 3.442037 3.720153 2.490956 0.000000 10 C 4.220610 1.080058 4.574155 2.640141 0.000000 11 C 3.675302 2.698515 5.305129 4.659120 2.941715 12 H 2.130153 4.924048 4.306702 5.013072 4.659553 13 H 1.088858 6.003797 2.459761 4.305562 5.307247 14 H 4.042735 3.722022 5.935739 5.613689 4.022067 15 O 3.562868 4.897050 4.425202 4.532352 4.486890 16 S 3.714125 4.678592 3.856236 3.617287 4.058097 17 O 4.123014 5.621669 3.526867 3.586044 4.825928 18 H 4.880602 1.799918 4.766835 2.441570 1.079539 19 H 4.601268 2.079907 6.003208 4.925942 2.699665 11 12 13 14 15 11 C 0.000000 12 H 2.637224 0.000000 13 H 4.573484 2.493746 0.000000 14 H 1.080407 2.434980 4.763455 0.000000 15 O 4.082833 3.803135 4.075293 4.442487 0.000000 16 S 4.602385 4.576946 4.328535 5.220775 1.407311 17 O 5.777941 5.467639 4.560818 6.438504 2.621903 18 H 4.021199 5.614728 5.939458 5.101526 5.081828 19 H 1.080122 3.717327 5.561238 1.801147 4.640867 16 17 18 19 16 S 0.000000 17 O 1.408493 0.000000 18 H 4.377684 4.902796 0.000000 19 H 5.022655 6.224693 3.721791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087357 0.7258963 0.7107681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1522195036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 -0.000022 -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) = -0.127079672582E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-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 0.000214800 -0.000020848 0.000231608 2 6 0.000213412 -0.000010383 0.000235227 3 6 0.000140321 0.000000563 0.000157882 4 6 0.000112803 0.000006339 0.000109626 5 6 0.000113267 0.000001517 0.000103562 6 6 0.000164868 -0.000005819 0.000157963 7 1 0.000001498 0.000000544 0.000006429 8 1 0.000022365 -0.000002605 0.000022978 9 1 0.000021819 -0.000001803 0.000024247 10 6 0.000101740 0.000002002 0.000121157 11 6 0.000088917 0.000016171 0.000083382 12 1 0.000006117 0.000001460 0.000005132 13 1 0.000014049 -0.000000687 0.000012855 14 1 0.000005799 0.000002209 0.000004613 15 8 -0.000504471 -0.000065587 -0.000434233 16 16 -0.000790626 0.000026823 -0.000820302 17 8 0.000054888 0.000048927 -0.000042616 18 1 0.000010809 -0.000000438 0.000012627 19 1 0.000007623 0.000001617 0.000007863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820302 RMS 0.000193889 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 = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014622992 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.21808 # 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 -0.370421 -0.392280 1.929092 2 6 0 0.156703 0.784705 1.539357 3 6 0 1.281185 0.865333 0.590757 4 6 0 1.822152 -0.419193 0.070967 5 6 0 1.183227 -1.659957 0.544619 6 6 0 0.155554 -1.651182 1.415085 7 1 0 2.594494 2.187613 -0.461830 8 1 0 -1.201642 -0.446635 2.632352 9 1 0 -0.225070 1.731968 1.921807 10 6 0 1.771905 2.061963 0.226693 11 6 0 2.846030 -0.478087 -0.796848 12 1 0 1.582834 -2.592933 0.144847 13 1 0 -0.315677 -2.569611 1.761576 14 1 0 3.241478 -1.405568 -1.184995 15 8 0 -1.125395 -0.731235 -1.807936 16 16 0 -1.680516 0.372176 -1.133813 17 8 0 -2.809006 0.635344 -0.333386 18 1 0 1.389260 2.999870 0.599950 19 1 0 3.356730 0.391870 -1.182870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.469926 1.473365 0.000000 4 C 2.874149 2.525720 1.487560 0.000000 5 C 2.436718 2.831895 2.527611 1.473793 0.000000 6 C 1.457973 2.439054 2.877396 2.470222 1.346811 7 H 4.600335 3.451917 2.140361 2.770528 4.220001 8 H 1.090163 2.134464 3.471858 3.962925 3.393874 9 H 2.129228 1.090562 2.188962 3.499174 3.922385 10 C 3.675737 2.441999 1.343604 2.486546 3.781575 11 C 4.217069 3.779548 2.485753 1.343465 2.441570 12 H 3.441164 3.922620 3.499919 2.188122 1.090847 13 H 2.184451 3.394695 3.964798 3.471709 2.134284 14 H 4.875460 4.662106 3.486121 2.136554 2.700495 15 O 3.827565 3.891814 3.754249 3.509370 3.424437 16 S 3.417914 3.269770 3.462516 3.787670 3.892008 17 O 3.481597 3.510685 4.199595 4.766883 4.687988 18 H 4.045959 2.703450 2.137291 3.486719 4.664708 19 H 4.918420 4.219599 2.770886 2.141229 3.452292 6 7 8 9 10 6 C 0.000000 7 H 4.920120 0.000000 8 H 2.185098 5.560924 0.000000 9 H 3.441997 3.720118 2.490960 0.000000 10 C 4.220464 1.080048 4.574084 2.640117 0.000000 11 C 3.675250 2.698418 5.305097 4.659086 2.941638 12 H 2.130147 4.923935 4.306690 5.013071 4.659454 13 H 1.088865 6.003649 2.459717 4.305516 5.307103 14 H 4.042730 3.721895 5.935740 5.613671 4.021975 15 O 3.588174 4.916223 4.450052 4.559489 4.509548 16 S 3.736577 4.692875 3.883783 3.647489 4.077447 17 O 4.132066 5.623509 3.542584 3.600724 4.830495 18 H 4.880446 1.799924 4.766742 2.441504 1.079540 19 H 4.601190 2.079807 6.003146 4.925868 2.699583 11 12 13 14 15 11 C 0.000000 12 H 2.637239 0.000000 13 H 4.573445 2.493732 0.000000 14 H 1.080398 2.435039 4.763468 0.000000 15 O 4.105923 3.822798 4.095935 4.462327 0.000000 16 S 4.618021 4.590893 4.347433 5.233452 1.407166 17 O 5.782211 5.471631 4.569167 6.441965 2.622285 18 H 4.021120 5.614627 5.939301 5.101434 5.103190 19 H 1.080116 3.717336 5.561178 1.801130 4.662779 16 17 18 19 16 S 0.000000 17 O 1.408344 0.000000 18 H 4.397071 4.907906 0.000000 19 H 5.037523 6.228740 3.721700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036314 0.7206857 0.7055547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7465950186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 -0.000023 -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) = -0.128024943492E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-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 0.000205470 -0.000017323 0.000222344 2 6 0.000208773 -0.000006920 0.000230306 3 6 0.000133249 0.000003547 0.000152154 4 6 0.000101756 0.000009010 0.000100933 5 6 0.000092634 0.000005155 0.000085455 6 6 0.000146069 -0.000000538 0.000140119 7 1 0.000000447 0.000000649 0.000006274 8 1 0.000022137 -0.000002406 0.000022123 9 1 0.000022361 -0.000002125 0.000024094 10 6 0.000096651 0.000004560 0.000115994 11 6 0.000083430 0.000017491 0.000079947 12 1 0.000003448 0.000002466 0.000003257 13 1 0.000011862 -0.000000094 0.000010892 14 1 0.000005002 0.000002488 0.000004180 15 8 -0.000476263 -0.000071911 -0.000404335 16 16 -0.000742427 0.000012778 -0.000766025 17 8 0.000066883 0.000041990 -0.000048209 18 1 0.000010749 -0.000000368 0.000012257 19 1 0.000007768 0.000001551 0.000008241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766025 RMS 0.000182024 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015880933 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.52128 # 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 -0.361303 -0.392713 1.939065 2 6 0 0.166000 0.784356 1.549997 3 6 0 1.287123 0.865467 0.597501 4 6 0 1.826542 -0.418754 0.075354 5 6 0 1.187185 -1.659635 0.548024 6 6 0 0.161751 -1.651244 1.421107 7 1 0 2.596135 2.188335 -0.459722 8 1 0 -1.190516 -0.447485 2.644597 9 1 0 -0.213760 1.731359 1.935006 10 6 0 1.776200 2.062295 0.231873 11 6 0 2.849747 -0.477266 -0.793289 12 1 0 1.584769 -2.592322 0.145605 13 1 0 -0.309728 -2.569769 1.767029 14 1 0 3.244199 -1.404512 -1.182983 15 8 0 -1.141109 -0.733799 -1.821412 16 16 0 -1.691520 0.371889 -1.147427 17 8 0 -2.809286 0.637464 -0.333114 18 1 0 1.394695 2.999995 0.606816 19 1 0 3.360993 0.392805 -1.178310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347187 0.000000 3 C 2.469842 1.473344 0.000000 4 C 2.874154 2.525757 1.487560 0.000000 5 C 2.436780 2.831935 2.527563 1.473764 0.000000 6 C 1.458001 2.439012 2.877260 2.470144 1.346796 7 H 4.600264 3.451910 2.140377 2.770468 4.219901 8 H 1.090124 2.134412 3.471763 3.962888 3.393875 9 H 2.129194 1.090534 2.188912 3.499160 3.922397 10 C 3.675662 2.441992 1.343606 2.486490 3.781488 11 C 4.217078 3.779574 2.485764 1.343470 2.441563 12 H 3.441217 3.922649 3.499873 2.188102 1.090835 13 H 2.184452 3.394639 3.964666 3.471640 2.134260 14 H 4.875507 4.662149 3.486126 2.136558 2.700515 15 O 3.855597 3.921699 3.782209 3.536090 3.448529 16 S 3.446815 3.301001 3.487221 3.807502 3.910062 17 O 3.495238 3.524203 4.206970 4.772143 4.693064 18 H 4.045848 2.703394 2.137258 3.486659 4.664619 19 H 4.918390 4.219592 2.770894 2.141224 3.452272 6 7 8 9 10 6 C 0.000000 7 H 4.919971 0.000000 8 H 2.185084 5.560852 0.000000 9 H 3.441962 3.720089 2.490970 0.000000 10 C 4.220319 1.080038 4.574018 2.640099 0.000000 11 C 3.675200 2.698336 5.305061 4.659044 2.941569 12 H 2.130144 4.923816 4.306681 5.013071 4.659350 13 H 1.088872 6.003501 2.459676 4.305477 5.306959 14 H 4.042728 3.721780 5.935737 5.613646 4.021888 15 O 3.612905 4.935591 4.475451 4.587772 4.532638 16 S 3.758330 4.707059 3.911755 3.678767 4.096953 17 O 4.140355 5.624927 3.558693 3.616314 4.834877 18 H 4.880292 1.799932 4.766654 2.441445 1.079542 19 H 4.601115 2.079737 6.003078 4.925782 2.699515 11 12 13 14 15 11 C 0.000000 12 H 2.637263 0.000000 13 H 4.573410 2.493721 0.000000 14 H 1.080388 2.435107 4.763485 0.000000 15 O 4.129138 3.841051 4.115689 4.482006 0.000000 16 S 4.633528 4.603536 4.365405 5.245778 1.407037 17 O 5.786107 5.474341 4.576542 6.444891 2.622634 18 H 4.021047 5.614522 5.939144 5.101346 5.125214 19 H 1.080110 3.717353 5.561121 1.801114 4.685269 16 17 18 19 16 S 0.000000 17 O 1.408204 0.000000 18 H 4.416904 4.913092 0.000000 19 H 5.052651 6.232701 3.721619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986204 0.7155797 0.7004033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3473485184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128913182499E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195829 -0.000014362 0.000212087 2 6 0.000203005 -0.000003932 0.000223803 3 6 0.000126145 0.000006135 0.000146109 4 6 0.000091641 0.000011279 0.000092896 5 6 0.000074394 0.000008463 0.000069538 6 6 0.000128781 0.000004419 0.000123741 7 1 -0.000000494 0.000000740 0.000006231 8 1 0.000021830 -0.000002274 0.000021066 9 1 0.000022724 -0.000002597 0.000023606 10 6 0.000091806 0.000006847 0.000110967 11 6 0.000078395 0.000018619 0.000076627 12 1 0.000001072 0.000003595 0.000001779 13 1 0.000009903 0.000000552 0.000009129 14 1 0.000004305 0.000002778 0.000003822 15 8 -0.000451111 -0.000076351 -0.000377653 16 16 -0.000693538 -0.000001130 -0.000710794 17 8 0.000076861 0.000036184 -0.000053346 18 1 0.000010658 -0.000000343 0.000011829 19 1 0.000007794 0.000001377 0.000008563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710794 RMS 0.000170434 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017169144 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.82448 # 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 -0.352091 -0.393006 1.949198 2 6 0 0.175589 0.784129 1.560997 3 6 0 1.293129 0.865730 0.604370 4 6 0 1.830774 -0.418182 0.079637 5 6 0 1.190596 -1.659140 0.550909 6 6 0 0.167545 -1.651133 1.426765 7 1 0 2.597635 2.189187 -0.457707 8 1 0 -1.179108 -0.448196 2.657212 9 1 0 -0.201804 1.730850 1.948941 10 6 0 1.780543 2.062752 0.237157 11 6 0 2.853461 -0.476343 -0.789645 12 1 0 1.585764 -2.591510 0.145418 13 1 0 -0.304437 -2.569726 1.771843 14 1 0 3.246751 -1.403348 -1.181058 15 8 0 -1.156971 -0.736702 -1.834881 16 16 0 -1.702366 0.371344 -1.160934 17 8 0 -2.809247 0.639545 -0.332953 18 1 0 1.400340 3.000243 0.613954 19 1 0 3.365570 0.393811 -1.173315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347142 0.000000 3 C 2.469763 1.473326 0.000000 4 C 2.874159 2.525791 1.487561 0.000000 5 C 2.436841 2.831975 2.527517 1.473737 0.000000 6 C 1.458027 2.438972 2.877129 2.470071 1.346782 7 H 4.600196 3.451907 2.140393 2.770413 4.219797 8 H 1.090086 2.134366 3.471674 3.962850 3.393876 9 H 2.129166 1.090507 2.188865 3.499144 3.922411 10 C 3.675590 2.441989 1.343607 2.486437 3.781397 11 C 4.217081 3.779591 2.485775 1.343475 2.441560 12 H 3.441268 3.922678 3.499826 2.188084 1.090823 13 H 2.184453 3.394588 3.964539 3.471574 2.134238 14 H 4.875547 4.662184 3.486131 2.136562 2.700539 15 O 3.883969 3.952295 3.810607 3.562788 3.471882 16 S 3.475686 3.332569 3.511937 3.826937 3.927150 17 O 3.508844 3.537965 4.214169 4.776904 4.697224 18 H 4.045742 2.703343 2.137225 3.486602 4.664527 19 H 4.918351 4.219573 2.770900 2.141220 3.452256 6 7 8 9 10 6 C 0.000000 7 H 4.919820 0.000000 8 H 2.185070 5.560783 0.000000 9 H 3.441932 3.720066 2.490986 0.000000 10 C 4.220174 1.080029 4.573955 2.640088 0.000000 11 C 3.675153 2.698274 5.305020 4.658992 2.941510 12 H 2.130142 4.923689 4.306672 5.013073 4.659240 13 H 1.088880 6.003347 2.459637 4.305444 5.306812 14 H 4.042727 3.721680 5.935727 5.613611 4.021810 15 O 3.637150 4.955251 4.501403 4.617193 4.556236 16 S 3.779307 4.721133 3.940010 3.710965 4.116574 17 O 4.147903 5.625951 3.575139 3.632732 4.839082 18 H 4.880137 1.799940 4.766570 2.441396 1.079545 19 H 4.601041 2.079710 6.003001 4.925680 2.699464 11 12 13 14 15 11 C 0.000000 12 H 2.637296 0.000000 13 H 4.573379 2.493711 0.000000 14 H 1.080379 2.435189 4.763507 0.000000 15 O 4.152575 3.858043 4.134640 4.501630 0.000000 16 S 4.648870 4.614853 4.382383 5.257728 1.406922 17 O 5.789649 5.475827 4.582975 6.447310 2.622949 18 H 4.020982 5.614411 5.938983 5.101266 5.147951 19 H 1.080105 3.717379 5.561066 1.801099 4.708409 16 17 18 19 16 S 0.000000 17 O 1.408073 0.000000 18 H 4.437130 4.918348 0.000000 19 H 5.068002 6.236583 3.721551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937171 0.7105760 0.6953165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9544419111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129746390058E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-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 0.000185777 -0.000011904 0.000200789 2 6 0.000196092 -0.000001389 0.000215759 3 6 0.000119006 0.000008341 0.000139718 4 6 0.000082391 0.000013162 0.000085415 5 6 0.000058414 0.000011468 0.000055601 6 6 0.000112847 0.000009038 0.000108645 7 1 -0.000001312 0.000000823 0.000006271 8 1 0.000021420 -0.000002199 0.000019819 9 1 0.000022891 -0.000003188 0.000022811 10 6 0.000087204 0.000008872 0.000106045 11 6 0.000073760 0.000019559 0.000073371 12 1 -0.000001008 0.000004806 0.000000656 13 1 0.000008156 0.000001238 0.000007546 14 1 0.000003703 0.000003072 0.000003529 15 8 -0.000428588 -0.000079011 -0.000353396 16 16 -0.000643759 -0.000014770 -0.000654768 17 8 0.000084769 0.000031332 -0.000057986 18 1 0.000010531 -0.000000355 0.000011349 19 1 0.000007706 0.000001104 0.000008825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654768 RMS 0.000159033 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 = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018506680 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 12.12768 # 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 -0.342816 -0.393159 1.959443 2 6 0 0.185437 0.784022 1.572307 3 6 0 1.299199 0.866124 0.611350 4 6 0 1.834858 -0.417475 0.083822 5 6 0 1.193487 -1.658469 0.553298 6 6 0 0.172941 -1.650845 1.432055 7 1 0 2.599029 2.190173 -0.455742 8 1 0 -1.167466 -0.448775 2.670122 9 1 0 -0.189257 1.730437 1.963531 10 6 0 1.784945 2.063338 0.242556 11 6 0 2.857186 -0.475316 -0.785909 12 1 0 1.585875 -2.590490 0.144348 13 1 0 -0.299790 -2.569477 1.776028 14 1 0 3.249161 -1.402074 -1.179198 15 8 0 -1.173060 -0.739937 -1.848409 16 16 0 -1.713012 0.370525 -1.174265 17 8 0 -2.808901 0.641606 -0.332917 18 1 0 1.406195 3.000612 0.621360 19 1 0 3.370462 0.394886 -1.167893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.469688 1.473311 0.000000 4 C 2.874162 2.525821 1.487562 0.000000 5 C 2.436899 2.832015 2.527472 1.473713 0.000000 6 C 1.458052 2.438935 2.877002 2.470000 1.346769 7 H 4.600128 3.451908 2.140409 2.770363 4.219686 8 H 1.090049 2.134323 3.471590 3.962812 3.393877 9 H 2.129145 1.090483 2.188819 3.499124 3.922426 10 C 3.675520 2.441990 1.343608 2.486387 3.781300 11 C 4.217075 3.779598 2.485783 1.343478 2.441561 12 H 3.441320 3.922706 3.499779 2.188070 1.090812 13 H 2.184456 3.394540 3.964415 3.471512 2.134217 14 H 4.875579 4.662210 3.486135 2.136564 2.700569 15 O 3.912709 3.983624 3.839519 3.589577 3.494630 16 S 3.504394 3.364334 3.536588 3.845921 3.943226 17 O 3.522389 3.551932 4.221200 4.781194 4.700514 18 H 4.045639 2.703298 2.137192 3.486548 4.664431 19 H 4.918300 4.219538 2.770903 2.141215 3.452243 6 7 8 9 10 6 C 0.000000 7 H 4.919664 0.000000 8 H 2.185056 5.560716 0.000000 9 H 3.441906 3.720051 2.491010 0.000000 10 C 4.220026 1.080019 4.573896 2.640086 0.000000 11 C 3.675107 2.698237 5.304968 4.658925 2.941463 12 H 2.130143 4.923548 4.306665 5.013076 4.659119 13 H 1.088888 6.003184 2.459601 4.305419 5.306659 14 H 4.042729 3.721599 5.935708 5.613563 4.021740 15 O 3.660999 4.975311 4.527905 4.647741 4.580423 16 S 3.799429 4.735091 3.968398 3.743923 4.136266 17 O 4.154737 5.626620 3.591863 3.649899 4.843130 18 H 4.879979 1.799948 4.766491 2.441359 1.079549 19 H 4.600966 2.079740 6.002909 4.925557 2.699437 11 12 13 14 15 11 C 0.000000 12 H 2.637342 0.000000 13 H 4.573350 2.493703 0.000000 14 H 1.080371 2.435287 4.763532 0.000000 15 O 4.176340 3.873932 4.152873 4.521317 0.000000 16 S 4.664009 4.624825 4.398299 5.269278 1.406821 17 O 5.792863 5.476156 4.588500 6.449258 2.623233 18 H 4.020927 5.614289 5.938816 5.101194 5.171462 19 H 1.080099 3.717418 5.561013 1.801086 4.732284 16 17 18 19 16 S 0.000000 17 O 1.407950 0.000000 18 H 4.457699 4.923676 0.000000 19 H 5.083536 6.240399 3.721502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889368 0.7056709 0.6902964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5677851330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 -0.000025 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130526017443E-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=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175288 -0.000009882 0.000188499 2 6 0.000188095 0.000000738 0.000206314 3 6 0.000111856 0.000010173 0.000132988 4 6 0.000073956 0.000014686 0.000078420 5 6 0.000044548 0.000014182 0.000043443 6 6 0.000098140 0.000013308 0.000094690 7 1 -0.000001992 0.000000900 0.000006372 8 1 0.000020891 -0.000002169 0.000018408 9 1 0.000022862 -0.000003870 0.000021742 10 6 0.000082832 0.000010655 0.000101202 11 6 0.000069471 0.000020312 0.000070139 12 1 -0.000002798 0.000006063 -0.000000153 13 1 0.000006602 0.000001951 0.000006122 14 1 0.000003188 0.000003364 0.000003290 15 8 -0.000408334 -0.000079949 -0.000330850 16 16 -0.000593046 -0.000028068 -0.000598439 17 8 0.000090560 0.000027260 -0.000062040 18 1 0.000010369 -0.000000398 0.000010825 19 1 0.000007513 0.000000746 0.000009029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598439 RMS 0.000147792 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019900859 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 12.43088 # 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 -0.333506 -0.393176 1.969750 2 6 0 0.195513 0.784032 1.583874 3 6 0 1.305333 0.866649 0.618432 4 6 0 1.838809 -0.416629 0.087915 5 6 0 1.195883 -1.657615 0.555211 6 6 0 0.177943 -1.650377 1.436972 7 1 0 2.600356 2.191296 -0.453782 8 1 0 -1.155643 -0.449227 2.683247 9 1 0 -0.176171 1.730114 1.978695 10 6 0 1.789420 2.064054 0.248081 11 6 0 2.860937 -0.474183 -0.782075 12 1 0 1.585157 -2.589251 0.142453 13 1 0 -0.295778 -2.569016 1.779588 14 1 0 3.251455 -1.400688 -1.177382 15 8 0 -1.189456 -0.743497 -1.862053 16 16 0 -1.723412 0.369415 -1.187357 17 8 0 -2.808262 0.643665 -0.333022 18 1 0 1.412262 3.001105 0.629033 19 1 0 3.375671 0.396031 -1.162051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.469618 1.473297 0.000000 4 C 2.874162 2.525847 1.487564 0.000000 5 C 2.436957 2.832053 2.527426 1.473691 0.000000 6 C 1.458076 2.438900 2.876879 2.469932 1.346758 7 H 4.600060 3.451913 2.140425 2.770318 4.219565 8 H 1.090013 2.134285 3.471511 3.962771 3.393878 9 H 2.129130 1.090460 2.188776 3.499100 3.922441 10 C 3.675451 2.441995 1.343607 2.486339 3.781195 11 C 4.217057 3.779590 2.485790 1.343480 2.441567 12 H 3.441370 3.922734 3.499729 2.188058 1.090802 13 H 2.184460 3.394496 3.964294 3.471453 2.134198 14 H 4.875599 4.662222 3.486138 2.136566 2.700605 15 O 3.941838 4.015706 3.869024 3.616575 3.516905 16 S 3.532804 3.396159 3.561096 3.864402 3.958242 17 O 3.535847 3.566070 4.228079 4.785048 4.702981 18 H 4.045538 2.703259 2.137159 3.486497 4.664326 19 H 4.918234 4.219485 2.770903 2.141209 3.452235 6 7 8 9 10 6 C 0.000000 7 H 4.919500 0.000000 8 H 2.185042 5.560651 0.000000 9 H 3.441886 3.720045 2.491041 0.000000 10 C 4.219872 1.080009 4.573840 2.640093 0.000000 11 C 3.675059 2.698232 5.304902 4.658841 2.941431 12 H 2.130145 4.923388 4.306660 5.013080 4.658984 13 H 1.088896 6.003008 2.459568 4.305400 5.306496 14 H 4.042731 3.721542 5.935675 5.613498 4.021683 15 O 3.684532 4.995890 4.554941 4.679406 4.605292 16 S 3.818614 4.748932 3.996762 3.777478 4.155992 17 O 4.160880 5.626980 3.608801 3.667739 4.847047 18 H 4.879815 1.799957 4.766416 2.441337 1.079554 19 H 4.600888 2.079840 6.002798 4.925408 2.699438 11 12 13 14 15 11 C 0.000000 12 H 2.637401 0.000000 13 H 4.573324 2.493699 0.000000 14 H 1.080363 2.435405 4.763562 0.000000 15 O 4.200544 3.888873 4.170459 4.541186 0.000000 16 S 4.678906 4.633436 4.413080 5.280404 1.406733 17 O 5.795779 5.475395 4.593149 6.450775 2.623488 18 H 4.020884 5.614155 5.938638 5.101132 5.195815 19 H 1.080095 3.717470 5.560960 1.801073 4.756986 16 17 18 19 16 S 0.000000 17 O 1.407836 0.000000 18 H 4.478562 4.929087 0.000000 19 H 5.099215 6.244169 3.721474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842962 0.7008602 0.6853447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1872827647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131253270759E-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=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-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 0.000164403 -0.000008227 0.000175347 2 6 0.000179133 0.000002471 0.000195686 3 6 0.000104739 0.000011643 0.000125967 4 6 0.000066285 0.000015870 0.000071861 5 6 0.000032651 0.000016625 0.000032868 6 6 0.000084561 0.000017217 0.000081774 7 1 -0.000002529 0.000000973 0.000006507 8 1 0.000020237 -0.000002173 0.000016863 9 1 0.000022643 -0.000004617 0.000020444 10 6 0.000078691 0.000012205 0.000096438 11 6 0.000065479 0.000020884 0.000066907 12 1 -0.000004304 0.000007330 -0.000000695 13 1 0.000005224 0.000002682 0.000004840 14 1 0.000002753 0.000003648 0.000003096 15 8 -0.000390049 -0.000079166 -0.000309381 16 16 -0.000541570 -0.000041023 -0.000542534 17 8 0.000094257 0.000023814 -0.000065425 18 1 0.000010174 -0.000000467 0.000010264 19 1 0.000007222 0.000000311 0.000009174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542534 RMS 0.000136741 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021365975 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 12.73408 # 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 -0.324196 -0.393056 1.980066 2 6 0 0.205785 0.784157 1.595646 3 6 0 1.311530 0.867307 0.625604 4 6 0 1.842643 -0.415642 0.091923 5 6 0 1.197810 -1.656571 0.556670 6 6 0 0.182550 -1.649724 1.441504 7 1 0 2.601660 2.192561 -0.451777 8 1 0 -1.143694 -0.449555 2.696504 9 1 0 -0.162602 1.729875 1.994354 10 6 0 1.793985 2.064903 0.253746 11 6 0 2.864728 -0.472942 -0.778136 12 1 0 1.583663 -2.587784 0.139790 13 1 0 -0.292392 -2.568338 1.782520 14 1 0 3.253661 -1.399186 -1.175592 15 8 0 -1.206246 -0.747382 -1.875865 16 16 0 -1.733519 0.367997 -1.200143 17 8 0 -2.807351 0.645736 -0.333284 18 1 0 1.418547 3.001723 0.636975 19 1 0 3.381202 0.397244 -1.155796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.469551 1.473285 0.000000 4 C 2.874159 2.525867 1.487567 0.000000 5 C 2.437012 2.832091 2.527379 1.473671 0.000000 6 C 1.458100 2.438868 2.876757 2.469866 1.346748 7 H 4.599990 3.451921 2.140440 2.770278 4.219429 8 H 1.089978 2.134251 3.471437 3.962726 3.393879 9 H 2.129121 1.090440 2.188736 3.499071 3.922458 10 C 3.675382 2.442004 1.343606 2.486294 3.781079 11 C 4.217025 3.779566 2.485795 1.343482 2.441578 12 H 3.441420 3.922761 3.499675 2.188050 1.090793 13 H 2.184465 3.394455 3.964174 3.471397 2.134181 14 H 4.875606 4.662220 3.486140 2.136568 2.700648 15 O 3.971369 4.048560 3.899201 3.643895 3.538833 16 S 3.560776 3.427904 3.585385 3.882326 3.972148 17 O 3.549189 3.580352 4.234825 4.788504 4.704674 18 H 4.045438 2.703227 2.137127 3.486448 4.664212 19 H 4.918148 4.219408 2.770900 2.141203 3.452231 6 7 8 9 10 6 C 0.000000 7 H 4.919325 0.000000 8 H 2.185029 5.560586 0.000000 9 H 3.441869 3.720050 2.491079 0.000000 10 C 4.219709 1.079999 4.573786 2.640112 0.000000 11 C 3.675010 2.698262 5.304820 4.658737 2.941416 12 H 2.130149 4.923207 4.306656 5.013086 4.658832 13 H 1.088905 6.002814 2.459537 4.305387 5.306321 14 H 4.042732 3.721513 5.935626 5.613415 4.021638 15 O 3.707818 5.017115 4.582485 4.712175 4.630937 16 S 3.836772 4.762652 4.024940 3.811470 4.175711 17 O 4.166355 5.627087 3.625883 3.686184 4.850869 18 H 4.879642 1.799967 4.766346 2.441332 1.079560 19 H 4.600806 2.080022 6.002663 4.925230 2.699473 11 12 13 14 15 11 C 0.000000 12 H 2.637475 0.000000 13 H 4.573298 2.493697 0.000000 14 H 1.080356 2.435546 4.763595 0.000000 15 O 4.225300 3.903017 4.187456 4.561360 0.000000 16 S 4.693521 4.640664 4.426645 5.291077 1.406658 17 O 5.798432 5.473615 4.596946 6.451903 2.623714 18 H 4.020855 5.614004 5.938448 5.101082 5.221082 19 H 1.080090 3.717537 5.560906 1.801061 4.782609 16 17 18 19 16 S 0.000000 17 O 1.407729 0.000000 18 H 4.499670 4.934601 0.000000 19 H 5.114996 6.247916 3.721472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798126 0.6961396 0.6804634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8128714617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 -0.000024 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) = -0.131929365814E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153222 -0.000006877 0.000161526 2 6 0.000169375 0.000003832 0.000184135 3 6 0.000097704 0.000012767 0.000118729 4 6 0.000059329 0.000016731 0.000065698 5 6 0.000022581 0.000018809 0.000023693 6 6 0.000072023 0.000020763 0.000069831 7 1 -0.000002923 0.000001043 0.000006660 8 1 0.000019458 -0.000002205 0.000015226 9 1 0.000022250 -0.000005412 0.000018963 10 6 0.000074788 0.000013543 0.000091757 11 6 0.000061748 0.000021285 0.000063667 12 1 -0.000005541 0.000008579 -0.000001011 13 1 0.000004014 0.000003425 0.000003687 14 1 0.000002386 0.000003920 0.000002934 15 8 -0.000373459 -0.000076621 -0.000288436 16 16 -0.000489675 -0.000053713 -0.000487966 17 8 0.000095929 0.000020878 -0.000068035 18 1 0.000009949 -0.000000560 0.000009676 19 1 0.000006840 -0.000000187 0.000009264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489675 RMS 0.000125950 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022922765 at pt 286 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.03728 # 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 -0.314919 -0.392801 1.990336 2 6 0 0.216221 0.784395 1.607574 3 6 0 1.317793 0.868101 0.632858 4 6 0 1.846374 -0.414508 0.095849 5 6 0 1.199292 -1.655330 0.557689 6 6 0 0.186761 -1.648881 1.445634 7 1 0 2.602986 2.193974 -0.449679 8 1 0 -1.131681 -0.449763 2.709804 9 1 0 -0.148601 1.729716 2.010430 10 6 0 1.798660 2.065888 0.259568 11 6 0 2.868576 -0.471590 -0.774087 12 1 0 1.581448 -2.586077 0.136408 13 1 0 -0.289633 -2.567435 1.784814 14 1 0 3.255804 -1.397564 -1.173812 15 8 0 -1.223512 -0.751593 -1.889882 16 16 0 -1.743284 0.366256 -1.212562 17 8 0 -2.806188 0.647834 -0.333716 18 1 0 1.425059 3.002466 0.645192 19 1 0 3.387059 0.398527 -1.149134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.469487 1.473275 0.000000 4 C 2.874151 2.525882 1.487569 0.000000 5 C 2.437067 2.832127 2.527330 1.473652 0.000000 6 C 1.458123 2.438837 2.876636 2.469800 1.346739 7 H 4.599918 3.451934 2.140455 2.770242 4.219276 8 H 1.089944 2.134221 3.471368 3.962678 3.393880 9 H 2.129118 1.090422 2.188698 3.499035 3.922475 10 C 3.675313 2.442019 1.343604 2.486251 3.780950 11 C 4.216976 3.779523 2.485798 1.343482 2.441594 12 H 3.441471 3.922786 3.499617 2.188045 1.090784 13 H 2.184471 3.394417 3.964054 3.471343 2.134167 14 H 4.875597 4.662201 3.486141 2.136570 2.700701 15 O 4.001295 4.082191 3.930121 3.671641 3.560523 16 S 3.588168 3.459432 3.609379 3.899638 3.984891 17 O 3.562382 3.594748 4.241462 4.791600 4.705640 18 H 4.045340 2.703203 2.137095 3.486402 4.664086 19 H 4.918040 4.219306 2.770894 2.141196 3.452231 6 7 8 9 10 6 C 0.000000 7 H 4.919135 0.000000 8 H 2.185017 5.560523 0.000000 9 H 3.441858 3.720068 2.491125 0.000000 10 C 4.219536 1.079990 4.573735 2.640143 0.000000 11 C 3.674957 2.698334 5.304718 4.658610 2.941420 12 H 2.130155 4.922999 4.306655 5.013093 4.658661 13 H 1.088915 6.002601 2.459509 4.305381 5.306131 14 H 4.042733 3.721516 5.935556 5.613311 4.021610 15 O 3.730907 5.039110 4.610493 4.746026 4.657452 16 S 3.853811 4.776255 4.052765 3.845740 4.195389 17 O 4.171179 5.627003 3.643036 3.705167 4.854636 18 H 4.879459 1.799977 4.766280 2.441346 1.079566 19 H 4.600718 2.080297 6.002500 4.925018 2.699545 11 12 13 14 15 11 C 0.000000 12 H 2.637566 0.000000 13 H 4.573273 2.493699 0.000000 14 H 1.080349 2.435715 4.763632 0.000000 15 O 4.250716 3.916501 4.203903 4.581954 0.000000 16 S 4.707813 4.646486 4.438909 5.301269 1.406596 17 O 5.800861 5.470882 4.599911 6.452687 2.623912 18 H 4.020841 5.613834 5.938241 5.101046 5.247332 19 H 1.080087 3.717621 5.560849 1.801049 4.809246 16 17 18 19 16 S 0.000000 17 O 1.407630 0.000000 18 H 4.520980 4.940244 0.000000 19 H 5.130837 6.251669 3.721498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755045 0.6915056 0.6756553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4445704558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 -0.000023 0.000008 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) = -0.132555714272E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 0.000141883 -0.000005773 0.000147259 2 6 0.000158991 0.000004830 0.000171956 3 6 0.000090847 0.000013559 0.000111373 4 6 0.000053042 0.000017287 0.000059903 5 6 0.000014187 0.000020753 0.000015740 6 6 0.000060472 0.000023948 0.000058843 7 1 -0.000003177 0.000001113 0.000006802 8 1 0.000018566 -0.000002251 0.000013541 9 1 0.000021707 -0.000006235 0.000017353 10 6 0.000071116 0.000014671 0.000087172 11 6 0.000058242 0.000021526 0.000060416 12 1 -0.000006524 0.000009789 -0.000001144 13 1 0.000002958 0.000004174 0.000002647 14 1 0.000002075 0.000004180 0.000002797 15 8 -0.000358319 -0.000072225 -0.000267513 16 16 -0.000437901 -0.000066248 -0.000435738 17 8 0.000095742 0.000018320 -0.000069798 18 1 0.000009709 -0.000000672 0.000009078 19 1 0.000006384 -0.000000746 0.000009313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437901 RMS 0.000115522 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024621892 at pt 286 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.34048 # 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 -0.305715 -0.392408 2.000500 2 6 0 0.226790 0.784746 1.619606 3 6 0 1.324123 0.869032 0.640183 4 6 0 1.850016 -0.413224 0.099696 5 6 0 1.200350 -1.653884 0.558279 6 6 0 0.190569 -1.647842 1.449341 7 1 0 2.604385 2.195538 -0.447439 8 1 0 -1.119669 -0.449853 2.723056 9 1 0 -0.134221 1.729632 2.026850 10 6 0 1.803469 2.067010 0.265563 11 6 0 2.872496 -0.470124 -0.769924 12 1 0 1.578561 -2.584117 0.132350 13 1 0 -0.287503 -2.566297 1.786453 14 1 0 3.257910 -1.395818 -1.172028 15 8 0 -1.241325 -0.756132 -1.904124 16 16 0 -1.752662 0.364177 -1.224554 17 8 0 -2.804798 0.649968 -0.334333 18 1 0 1.431812 3.003337 0.653691 19 1 0 3.393249 0.399878 -1.142069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.469426 1.473267 0.000000 4 C 2.874137 2.525890 1.487572 0.000000 5 C 2.437120 2.832163 2.527277 1.473636 0.000000 6 C 1.458146 2.438808 2.876515 2.469735 1.346732 7 H 4.599842 3.451951 2.140469 2.770210 4.219103 8 H 1.089912 2.134195 3.471302 3.962624 3.393882 9 H 2.129121 1.090407 2.188663 3.498993 3.922494 10 C 3.675241 2.442038 1.343601 2.486210 3.780805 11 C 4.216908 3.779460 2.485800 1.343481 2.441615 12 H 3.441521 3.922811 3.499553 2.188043 1.090776 13 H 2.184478 3.394381 3.963933 3.471291 2.134154 14 H 4.875571 4.662163 3.486142 2.136572 2.700762 15 O 4.031594 4.116593 3.961841 3.699902 3.582062 16 S 3.614837 3.490609 3.633006 3.916284 3.996416 17 O 3.575389 3.609233 4.248019 4.794377 4.705922 18 H 4.045241 2.703187 2.137063 3.486359 4.663945 19 H 4.917906 4.219175 2.770886 2.141188 3.452236 6 7 8 9 10 6 C 0.000000 7 H 4.918928 0.000000 8 H 2.185005 5.560459 0.000000 9 H 3.441851 3.720098 2.491178 0.000000 10 C 4.219349 1.079980 4.573686 2.640189 0.000000 11 C 3.674900 2.698451 5.304593 4.658457 2.941446 12 H 2.130164 4.922760 4.306655 5.013101 4.658467 13 H 1.088925 6.002363 2.459484 4.305380 5.305922 14 H 4.042731 3.721554 5.935463 5.613182 4.021598 15 O 3.753825 5.061993 4.638901 4.780927 4.684916 16 S 3.869636 4.789744 4.080067 3.880135 4.214991 17 O 4.175362 5.626796 3.660177 3.724627 4.858395 18 H 4.879264 1.799987 4.766220 2.441382 1.079575 19 H 4.600623 2.080676 6.002305 4.924768 2.699659 11 12 13 14 15 11 C 0.000000 12 H 2.637676 0.000000 13 H 4.573248 2.493705 0.000000 14 H 1.080343 2.435913 4.763673 0.000000 15 O 4.276884 3.929442 4.219815 4.603073 0.000000 16 S 4.721741 4.650878 4.449779 5.310948 1.406546 17 O 5.803104 5.467260 4.602050 6.453170 2.624083 18 H 4.020844 5.613642 5.938015 5.101025 5.274627 19 H 1.080083 3.717723 5.560789 1.801039 4.836979 16 17 18 19 16 S 0.000000 17 O 1.407537 0.000000 18 H 4.542449 4.946049 0.000000 19 H 5.146696 6.255460 3.721558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713916 0.6869558 0.6709237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0825143681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 -0.000022 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133134033412E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-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 0.000130548 -0.000004848 0.000132803 2 6 0.000148209 0.000005477 0.000159447 3 6 0.000084202 0.000014035 0.000103990 4 6 0.000047385 0.000017555 0.000054465 5 6 0.000007316 0.000022469 0.000008855 6 6 0.000049859 0.000026771 0.000048765 7 1 -0.000003294 0.000001184 0.000006928 8 1 0.000017571 -0.000002309 0.000011848 9 1 0.000021031 -0.000007079 0.000015657 10 6 0.000067709 0.000015607 0.000082723 11 6 0.000054934 0.000021617 0.000057168 12 1 -0.000007271 0.000010938 -0.000001131 13 1 0.000002053 0.000004932 0.000001716 14 1 0.000001820 0.000004425 0.000002680 15 8 -0.000344396 -0.000065920 -0.000246242 16 16 -0.000386880 -0.000078782 -0.000386786 17 8 0.000093908 0.000016087 -0.000070675 18 1 0.000009447 -0.000000805 0.000008469 19 1 0.000005848 -0.000001355 0.000009319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386880 RMS 0.000105573 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026547667 at pt 286 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.64367 # 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 -0.296625 -0.391877 2.010495 2 6 0 0.237458 0.785208 1.631691 3 6 0 1.330525 0.870103 0.647570 4 6 0 1.853584 -0.411784 0.103465 5 6 0 1.201005 -1.652223 0.558448 6 6 0 0.193965 -1.646599 1.452600 7 1 0 2.605911 2.197259 -0.445003 8 1 0 -1.107728 -0.449827 2.736163 9 1 0 -0.119514 1.729617 2.043539 10 6 0 1.808436 2.068274 0.271749 11 6 0 2.876502 -0.468543 -0.765646 12 1 0 1.575050 -2.581892 0.127657 13 1 0 -0.286010 -2.564916 1.787411 14 1 0 3.260000 -1.393945 -1.170230 15 8 0 -1.259748 -0.761000 -1.918595 16 16 0 -1.761606 0.361746 -1.236066 17 8 0 -2.803205 0.652147 -0.335144 18 1 0 1.438823 3.004337 0.662482 19 1 0 3.399779 0.401298 -1.134608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.469367 1.473260 0.000000 4 C 2.874119 2.525891 1.487574 0.000000 5 C 2.437172 2.832197 2.527221 1.473621 0.000000 6 C 1.458168 2.438781 2.876392 2.469670 1.346725 7 H 4.599762 3.451973 2.140483 2.770183 4.218908 8 H 1.089881 2.134173 3.471241 3.962564 3.393883 9 H 2.129131 1.090393 2.188631 3.498943 3.922513 10 C 3.675168 2.442063 1.343597 2.486170 3.780643 11 C 4.216820 3.779374 2.485799 1.343479 2.441642 12 H 3.441571 3.922835 3.499482 2.188044 1.090768 13 H 2.184486 3.394348 3.963809 3.471241 2.134144 14 H 4.875524 4.662106 3.486142 2.136573 2.700833 15 O 4.062217 4.151736 3.994398 3.728742 3.603515 16 S 3.640641 3.521307 3.656198 3.932212 4.006670 17 O 3.588168 3.623779 4.254521 4.796875 4.705562 18 H 4.045143 2.703179 2.137032 3.486317 4.663789 19 H 4.917743 4.219013 2.770875 2.141179 3.452245 6 7 8 9 10 6 C 0.000000 7 H 4.918701 0.000000 8 H 2.184995 5.560395 0.000000 9 H 3.441848 3.720144 2.491239 0.000000 10 C 4.219147 1.079971 4.573639 2.640250 0.000000 11 C 3.674838 2.698616 5.304442 4.658277 2.941494 12 H 2.130174 4.922489 4.306657 5.013109 4.658248 13 H 1.088936 6.002099 2.459461 4.305385 5.305693 14 H 4.042727 3.721630 5.935344 5.613027 4.021604 15 O 3.776575 5.085871 4.667623 4.816826 4.713400 16 S 3.884151 4.803133 4.106678 3.914504 4.234494 17 O 4.178910 5.626542 3.677216 3.744498 4.862197 18 H 4.879054 1.799998 4.766164 2.441443 1.079584 19 H 4.600518 2.081167 6.002074 4.924477 2.699818 11 12 13 14 15 11 C 0.000000 12 H 2.637805 0.000000 13 H 4.573223 2.493715 0.000000 14 H 1.080337 2.436142 4.763718 0.000000 15 O 4.303880 3.941938 4.235181 4.624801 0.000000 16 S 4.735263 4.653817 4.459164 5.320085 1.406508 17 O 5.805200 5.462811 4.603369 6.453395 2.624226 18 H 4.020866 5.613426 5.937768 5.101020 5.303018 19 H 1.080081 3.717845 5.560725 1.801028 4.865877 16 17 18 19 16 S 0.000000 17 O 1.407452 0.000000 18 H 4.564046 4.952055 0.000000 19 H 5.162533 6.259319 3.721652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674948 0.6824888 0.6662727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7269593327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 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) = -0.133666382036E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119385 -0.000004055 0.000118403 2 6 0.000137189 0.000005786 0.000146881 3 6 0.000077865 0.000014209 0.000096681 4 6 0.000042313 0.000017557 0.000049373 5 6 0.000001830 0.000023973 0.000002891 6 6 0.000040169 0.000029236 0.000039622 7 1 -0.000003282 0.000001258 0.000007007 8 1 0.000016493 -0.000002369 0.000010191 9 1 0.000020249 -0.000007926 0.000013922 10 6 0.000064555 0.000016349 0.000078438 11 6 0.000051806 0.000021575 0.000053935 12 1 -0.000007807 0.000012011 -0.000001017 13 1 0.000001287 0.000005695 0.000000880 14 1 0.000001604 0.000004658 0.000002576 15 8 -0.000331432 -0.000057663 -0.000224326 16 16 -0.000337361 -0.000091414 -0.000341975 17 8 0.000090702 0.000014093 -0.000070655 18 1 0.000009184 -0.000000955 0.000007877 19 1 0.000005251 -0.000002015 0.000009296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341975 RMS 0.000096228 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028856907 at pt 286 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.94686 # 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 -0.287691 -0.391206 2.020259 2 6 0 0.248192 0.785780 1.643778 3 6 0 1.337001 0.871316 0.655010 4 6 0 1.857091 -0.410185 0.107156 5 6 0 1.201274 -1.650339 0.558198 6 6 0 0.196938 -1.645146 1.455379 7 1 0 2.607622 2.199138 -0.442320 8 1 0 -1.095930 -0.449686 2.749028 9 1 0 -0.104537 1.729667 2.060423 10 6 0 1.813590 2.069679 0.278146 11 6 0 2.880608 -0.466843 -0.761252 12 1 0 1.570962 -2.579391 0.122361 13 1 0 -0.285164 -2.563281 1.787662 14 1 0 3.262096 -1.391940 -1.168411 15 8 0 -1.278822 -0.766198 -1.933273 16 16 0 -1.770078 0.358950 -1.247050 17 8 0 -2.801433 0.654377 -0.336154 18 1 0 1.446112 3.005465 0.671578 19 1 0 3.406652 0.402785 -1.126758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.469310 1.473256 0.000000 4 C 2.874094 2.525885 1.487576 0.000000 5 C 2.437223 2.832230 2.527161 1.473607 0.000000 6 C 1.458191 2.438754 2.876267 2.469604 1.346718 7 H 4.599676 3.451999 2.140496 2.770160 4.218688 8 H 1.089851 2.134155 3.471183 3.962497 3.393884 9 H 2.129145 1.090382 2.188603 3.498886 3.922533 10 C 3.675091 2.442093 1.343591 2.486132 3.780462 11 C 4.216710 3.779265 2.485797 1.343476 2.441675 12 H 3.441622 3.922857 3.499404 2.188049 1.090761 13 H 2.184496 3.394317 3.963682 3.471193 2.134137 14 H 4.875457 4.662027 3.486142 2.136575 2.700915 15 O 4.093088 4.187564 4.027801 3.758196 3.624915 16 S 3.665449 3.551406 3.678898 3.947379 4.015607 17 O 3.600670 3.638353 4.260998 4.799131 4.704599 18 H 4.045045 2.703181 2.137001 3.486279 4.663616 19 H 4.917551 4.218818 2.770862 2.141169 3.452259 6 7 8 9 10 6 C 0.000000 7 H 4.918453 0.000000 8 H 2.184985 5.560330 0.000000 9 H 3.441849 3.720206 2.491308 0.000000 10 C 4.218929 1.079962 4.573594 2.640328 0.000000 11 C 3.674770 2.698832 5.304264 4.658067 2.941567 12 H 2.130186 4.922182 4.306662 5.013119 4.658002 13 H 1.088948 6.001805 2.459442 4.305396 5.305443 14 H 4.042720 3.721745 5.935197 5.612844 4.021629 15 O 3.799129 5.110832 4.696549 4.853647 4.742950 16 S 3.897266 4.816445 4.132434 3.948705 4.253880 17 O 4.181821 5.626317 3.694055 3.764715 4.866095 18 H 4.878828 1.800010 4.766114 2.441529 1.079594 19 H 4.600404 2.081776 6.001806 4.924143 2.700025 11 12 13 14 15 11 C 0.000000 12 H 2.637955 0.000000 13 H 4.573196 2.493729 0.000000 14 H 1.080332 2.436405 4.763765 0.000000 15 O 4.331755 3.954057 4.249967 4.647203 0.000000 16 S 4.748349 4.655285 4.466977 5.328656 1.406482 17 O 5.807188 5.457594 4.603860 6.453406 2.624341 18 H 4.020908 5.613185 5.937499 5.101032 5.332537 19 H 1.080079 3.717988 5.560656 1.801019 4.895983 16 17 18 19 16 S 0.000000 17 O 1.407374 0.000000 18 H 4.585745 4.958304 0.000000 19 H 5.178314 6.263280 3.721783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638355 0.6781045 0.6617067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3782967088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134155128036E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108550 -0.000003335 0.000104279 2 6 0.000126136 0.000005751 0.000134515 3 6 0.000071873 0.000014104 0.000089531 4 6 0.000037789 0.000017300 0.000044618 5 6 -0.000002414 0.000025288 -0.000002269 6 6 0.000031366 0.000031348 0.000031382 7 1 -0.000003145 0.000001333 0.000007041 8 1 0.000015347 -0.000002424 0.000008606 9 1 0.000019380 -0.000008766 0.000012194 10 6 0.000061677 0.000016911 0.000074361 11 6 0.000048829 0.000021408 0.000050736 12 1 -0.000008144 0.000012996 -0.000000823 13 1 0.000000661 0.000006461 0.000000135 14 1 0.000001425 0.000004877 0.000002479 15 8 -0.000319151 -0.000047506 -0.000201606 16 16 -0.000290169 -0.000104215 -0.000301894 17 8 0.000086483 0.000012309 -0.000069827 18 1 0.000008914 -0.000001126 0.000007295 19 1 0.000004593 -0.000002715 0.000009248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319151 RMS 0.000087604 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031803888 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 14.25004 # 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 -0.278959 -0.390394 2.029726 2 6 0 0.258956 0.786461 1.655814 3 6 0 1.343555 0.872670 0.662493 4 6 0 1.860549 -0.408424 0.110765 5 6 0 1.201176 -1.648227 0.557532 6 6 0 0.199477 -1.643476 1.457650 7 1 0 2.609581 2.201178 -0.439334 8 1 0 -1.084353 -0.449429 2.761551 9 1 0 -0.089345 1.729775 2.077428 10 6 0 1.818963 2.071226 0.284775 11 6 0 2.884824 -0.465024 -0.756746 12 1 0 1.566343 -2.576603 0.116493 13 1 0 -0.284975 -2.561384 1.787172 14 1 0 3.264215 -1.389801 -1.166570 15 8 0 -1.298568 -0.771722 -1.948115 16 16 0 -1.778053 0.355777 -1.257473 17 8 0 -2.799508 0.656665 -0.337365 18 1 0 1.453706 3.006719 0.680994 19 1 0 3.413873 0.404336 -1.118529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469253 1.473254 0.000000 4 C 2.874062 2.525872 1.487578 0.000000 5 C 2.437273 2.832262 2.527095 1.473596 0.000000 6 C 1.458213 2.438729 2.876140 2.469537 1.346713 7 H 4.599584 3.452030 2.140509 2.770141 4.218443 8 H 1.089822 2.134141 3.471128 3.962423 3.393886 9 H 2.129165 1.090372 2.188578 3.498820 3.922553 10 C 3.675010 2.442128 1.343584 2.486095 3.780262 11 C 4.216576 3.779132 2.485794 1.343472 2.441713 12 H 3.441673 3.922878 3.499320 2.188057 1.090754 13 H 2.184506 3.394287 3.963552 3.471146 2.134131 14 H 4.875367 4.661926 3.486141 2.136578 2.701007 15 O 4.124104 4.223994 4.062033 3.788270 3.646265 16 S 3.689137 3.580802 3.701066 3.961755 4.023194 17 O 3.612840 3.652919 4.267476 4.801184 4.703067 18 H 4.044945 2.703192 2.136970 3.486242 4.663425 19 H 4.917328 4.218590 2.770846 2.141158 3.452277 6 7 8 9 10 6 C 0.000000 7 H 4.918182 0.000000 8 H 2.184977 5.560264 0.000000 9 H 3.441854 3.720284 2.491384 0.000000 10 C 4.218694 1.079953 4.573550 2.640422 0.000000 11 C 3.674695 2.699100 5.304057 4.657827 2.941664 12 H 2.130200 4.921838 4.306668 5.013129 4.657730 13 H 1.088960 6.001482 2.459426 4.305411 5.305170 14 H 4.042709 3.721901 5.935021 5.612632 4.021674 15 O 3.821430 5.136944 4.725539 4.891288 4.773589 16 S 3.908904 4.829720 4.157179 3.982609 4.273151 17 O 4.184093 5.626204 3.710590 3.785204 4.870145 18 H 4.878585 1.800022 4.766070 2.441643 1.079606 19 H 4.600279 2.082506 6.001497 4.923765 2.700281 11 12 13 14 15 11 C 0.000000 12 H 2.638125 0.000000 13 H 4.573168 2.493748 0.000000 14 H 1.080327 2.436702 4.763816 0.000000 15 O 4.360527 3.965845 4.264109 4.670313 0.000000 16 S 4.760973 4.655280 4.473140 5.336645 1.406466 17 O 5.809104 5.451666 4.603517 6.453243 2.624429 18 H 4.020969 5.612917 5.937206 5.101061 5.363194 19 H 1.080077 3.718151 5.560581 1.801009 4.927314 16 17 18 19 16 S 0.000000 17 O 1.407304 0.000000 18 H 4.607539 4.964841 0.000000 19 H 5.194012 6.267375 3.721953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604359 0.6738035 0.6572296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0370235112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\altendo_IRC_PM6.chk" B after Tr= 0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 -0.000015 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134602867721E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098184 -0.000002642 0.000090631 2 6 0.000115176 0.000005384 0.000122547 3 6 0.000066286 0.000013743 0.000082611 4 6 0.000033766 0.000016811 0.000040191 5 6 -0.000005541 0.000026425 -0.000006729 6 6 0.000023439 0.000033110 0.000024050 7 1 -0.000002890 0.000001411 0.000007017 8 1 0.000014153 -0.000002464 0.000007126 9 1 0.000018442 -0.000009585 0.000010507 10 6 0.000059065 0.000017288 0.000070519 11 6 0.000045990 0.000021130 0.000047586 12 1 -0.000008307 0.000013880 -0.000000586 13 1 0.000000168 0.000007232 -0.000000528 14 1 0.000001274 0.000005084 0.000002386 15 8 -0.000307231 -0.000035682 -0.000178096 16 16 -0.000246125 -0.000117041 -0.000266840 17 8 0.000081613 0.000010683 -0.000068318 18 1 0.000008649 -0.000001315 0.000006742 19 1 0.000003888 -0.000003451 0.000009184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307231 RMS 0.000079797 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 = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035694827 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 14.55323 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55323 2 -0.01986 -14.25004 3 -0.01981 -13.94686 4 -0.01975 -13.64367 5 -0.01970 -13.34048 6 -0.01963 -13.03728 7 -0.01957 -12.73408 8 -0.01949 -12.43088 9 -0.01942 -12.12768 10 -0.01933 -11.82448 11 -0.01924 -11.52128 12 -0.01915 -11.21808 13 -0.01905 -10.91488 14 -0.01894 -10.61168 15 -0.01883 -10.30849 16 -0.01871 -10.00530 17 -0.01858 -9.70210 18 -0.01844 -9.39890 19 -0.01829 -9.09570 20 -0.01812 -8.79250 21 -0.01795 -8.48929 22 -0.01775 -8.18608 23 -0.01755 -7.88287 24 -0.01732 -7.57966 25 -0.01707 -7.27645 26 -0.01680 -6.97325 27 -0.01650 -6.67005 28 -0.01618 -6.36685 29 -0.01582 -6.06366 30 -0.01544 -5.76047 31 -0.01501 -5.45729 32 -0.01455 -5.15411 33 -0.01405 -4.85092 34 -0.01349 -4.54773 35 -0.01289 -4.24453 36 -0.01222 -3.94133 37 -0.01150 -3.63812 38 -0.01071 -3.33490 39 -0.00985 -3.03168 40 -0.00892 -2.72847 41 -0.00791 -2.42525 42 -0.00683 -2.12205 43 -0.00569 -1.81885 44 -0.00451 -1.51567 45 -0.00330 -1.21250 46 -0.00214 -0.90934 47 -0.00109 -0.60621 48 -0.00031 -0.30312 49 0.00000 0.00000 50 -0.00040 0.30317 51 -0.00176 0.60632 52 -0.00421 0.90949 53 -0.00770 1.21268 54 -0.01201 1.51587 55 -0.01676 1.81904 56 -0.02154 2.12215 57 -0.02595 2.42509 58 -0.02968 2.72764 59 -0.03264 3.02974 60 -0.03489 3.33175 61 -0.03653 3.63348 62 -0.03769 3.93466 63 -0.03853 4.23627 64 -0.03913 4.53831 65 -0.03957 4.84017 66 -0.03989 5.14184 67 -0.04011 5.44371 68 -0.04028 5.74601 69 -0.04040 6.04869 70 -0.04048 6.35130 71 -0.04052 6.65025 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 -0.278959 -0.390394 2.029726 2 6 0 0.258956 0.786461 1.655814 3 6 0 1.343555 0.872670 0.662493 4 6 0 1.860549 -0.408424 0.110765 5 6 0 1.201176 -1.648227 0.557532 6 6 0 0.199477 -1.643476 1.457650 7 1 0 2.609581 2.201178 -0.439334 8 1 0 -1.084353 -0.449429 2.761551 9 1 0 -0.089345 1.729775 2.077428 10 6 0 1.818963 2.071226 0.284775 11 6 0 2.884824 -0.465024 -0.756746 12 1 0 1.566343 -2.576603 0.116493 13 1 0 -0.284975 -2.561384 1.787172 14 1 0 3.264215 -1.389801 -1.166570 15 8 0 -1.298568 -0.771722 -1.948115 16 16 0 -1.778053 0.355777 -1.257473 17 8 0 -2.799508 0.656665 -0.337365 18 1 0 1.453706 3.006719 0.680994 19 1 0 3.413873 0.404336 -1.118529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469253 1.473254 0.000000 4 C 2.874062 2.525872 1.487578 0.000000 5 C 2.437273 2.832262 2.527095 1.473596 0.000000 6 C 1.458213 2.438729 2.876140 2.469537 1.346713 7 H 4.599584 3.452030 2.140509 2.770141 4.218443 8 H 1.089822 2.134141 3.471128 3.962423 3.393886 9 H 2.129165 1.090372 2.188578 3.498820 3.922553 10 C 3.675010 2.442128 1.343584 2.486095 3.780262 11 C 4.216576 3.779132 2.485794 1.343472 2.441713 12 H 3.441673 3.922878 3.499320 2.188057 1.090754 13 H 2.184506 3.394287 3.963552 3.471146 2.134131 14 H 4.875367 4.661926 3.486141 2.136578 2.701007 15 O 4.124104 4.223994 4.062033 3.788270 3.646265 16 S 3.689137 3.580802 3.701066 3.961755 4.023194 17 O 3.612840 3.652919 4.267476 4.801184 4.703067 18 H 4.044945 2.703192 2.136970 3.486242 4.663425 19 H 4.917328 4.218590 2.770846 2.141158 3.452277 6 7 8 9 10 6 C 0.000000 7 H 4.918182 0.000000 8 H 2.184977 5.560264 0.000000 9 H 3.441854 3.720284 2.491384 0.000000 10 C 4.218694 1.079953 4.573550 2.640422 0.000000 11 C 3.674695 2.699100 5.304057 4.657827 2.941664 12 H 2.130200 4.921838 4.306668 5.013129 4.657730 13 H 1.088960 6.001482 2.459426 4.305411 5.305170 14 H 4.042709 3.721901 5.935021 5.612632 4.021674 15 O 3.821430 5.136944 4.725539 4.891288 4.773589 16 S 3.908904 4.829720 4.157179 3.982609 4.273151 17 O 4.184093 5.626204 3.710590 3.785204 4.870145 18 H 4.878585 1.800022 4.766070 2.441643 1.079606 19 H 4.600279 2.082506 6.001497 4.923765 2.700281 11 12 13 14 15 11 C 0.000000 12 H 2.638125 0.000000 13 H 4.573168 2.493748 0.000000 14 H 1.080327 2.436702 4.763816 0.000000 15 O 4.360527 3.965845 4.264109 4.670313 0.000000 16 S 4.760973 4.655280 4.473140 5.336645 1.406466 17 O 5.809104 5.451666 4.603517 6.453243 2.624429 18 H 4.020969 5.612917 5.937206 5.101061 5.363194 19 H 1.080077 3.718151 5.560581 1.801009 4.927314 16 17 18 19 16 S 0.000000 17 O 1.407304 0.000000 18 H 4.607539 4.964841 0.000000 19 H 5.194012 6.267375 3.721953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604359 0.6738035 0.6572296 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 1 1 C 1S 0.00693 0.00204 0.33218 0.37223 -0.17147 2 1PX -0.00008 -0.00101 0.09144 0.03972 -0.01564 3 1PY 0.00087 0.00148 0.01930 -0.03685 -0.14314 4 1PZ -0.00360 -0.00036 -0.08296 -0.04131 0.00109 5 2 C 1S 0.00661 0.00261 0.35035 0.13973 -0.37426 6 1PX -0.00165 -0.00188 0.04183 -0.10039 -0.02524 7 1PY -0.00223 0.00015 -0.09909 -0.14042 -0.01923 8 1PZ -0.00249 -0.00013 -0.05016 0.07804 0.02462 9 3 C 1S 0.00467 -0.00118 0.39663 -0.30005 -0.30263 10 1PX -0.00232 -0.00078 -0.01890 -0.12521 0.07424 11 1PY -0.00134 0.00104 -0.06325 -0.08140 -0.17601 12 1PZ -0.00016 0.00120 0.01038 0.10985 -0.07623 13 4 C 1S 0.00371 -0.00372 0.39342 -0.29420 0.30983 14 1PX -0.00212 0.00080 -0.04964 -0.11773 0.07129 15 1PY 0.00019 0.00026 0.01426 -0.10816 -0.17646 16 1PZ 0.00053 0.00062 0.04398 0.09260 -0.07550 17 5 C 1S 0.00432 -0.00316 0.34693 0.14235 0.37607 18 1PX -0.00187 0.00047 -0.03543 -0.13770 0.02858 19 1PY 0.00173 -0.00090 0.10379 -0.04090 0.02274 20 1PZ 0.00027 0.00070 0.04345 0.11850 -0.02101 21 6 C 1S 0.00549 -0.00134 0.32952 0.37061 0.16978 22 1PX -0.00053 -0.00077 0.06144 0.00040 0.09576 23 1PY 0.00246 0.00022 0.09915 0.06867 -0.05843 24 1PZ -0.00161 0.00124 -0.04480 0.00681 -0.09173 25 7 H 1S 0.00036 -0.00038 0.06955 -0.15050 -0.09074 26 8 H 1S 0.00247 0.00134 0.09713 0.14261 -0.06860 27 9 H 1S 0.00236 0.00181 0.10931 0.03236 -0.17231 28 10 C 1S 0.00131 -0.00046 0.19301 -0.33704 -0.30734 29 1PX -0.00081 -0.00015 -0.03606 0.01259 0.06911 30 1PY -0.00094 0.00051 -0.09952 0.10738 0.06287 31 1PZ 0.00014 0.00029 0.02735 -0.00637 -0.05985 32 11 C 1S 0.00083 -0.00205 0.19072 -0.33070 0.31363 33 1PX -0.00077 0.00105 -0.08190 0.07376 -0.07967 34 1PY 0.00006 -0.00002 0.00969 -0.04142 -0.04784 35 1PZ 0.00038 -0.00049 0.06993 -0.06491 0.06300 36 12 H 1S 0.00115 -0.00126 0.10790 0.03353 0.17292 37 13 H 1S 0.00171 -0.00041 0.09620 0.14185 0.06755 38 14 H 1S 0.00025 -0.00074 0.06317 -0.11203 0.14172 39 15 O 1S 0.45338 -0.58243 -0.00982 -0.00076 -0.00178 40 1PX -0.10940 0.04763 0.00381 0.00064 -0.00008 41 1PY 0.19117 -0.15294 -0.00329 -0.00102 -0.00083 42 1PZ 0.14001 -0.07886 -0.00004 0.00078 -0.00017 43 16 S 1S 0.63433 0.00402 -0.00596 -0.00252 -0.00069 44 1PX -0.10948 -0.28314 0.00756 0.00229 -0.00481 45 1PY -0.17143 0.26797 0.00274 -0.00185 -0.00056 46 1PZ 0.04496 0.30365 0.00668 0.00211 -0.00137 47 1D 0 0.00121 0.01812 0.00015 0.00008 -0.00011 48 1D+1 -0.08019 -0.03572 0.00150 0.00074 -0.00067 49 1D-1 0.06866 -0.02886 -0.00139 -0.00046 -0.00007 50 1D+2 -0.00217 0.05793 0.00027 -0.00029 0.00042 51 1D-2 -0.05617 0.01296 0.00090 0.00027 -0.00020 52 17 O 1S 0.44612 0.58783 -0.00630 -0.00504 0.00595 53 1PX 0.17787 0.13668 -0.00015 -0.00020 -0.00061 54 1PY -0.08344 -0.02113 0.00093 -0.00027 -0.00064 55 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-0.11844 -0.08369 -0.24873 0.00074 -0.07515 37 13 H 1S -0.14175 0.19124 0.04572 -0.00234 0.19578 38 14 H 1S 0.15419 0.14294 -0.18506 -0.00397 0.16677 39 15 O 1S 0.00084 0.00238 -0.00411 0.52014 0.00694 40 1PX 0.00007 -0.00171 -0.00061 0.09317 0.00127 41 1PY 0.00035 -0.00077 0.00149 -0.24899 -0.00328 42 1PZ 0.00000 -0.00104 0.00088 -0.14299 -0.00219 43 16 S 1S 0.00017 -0.00256 0.00180 -0.51975 -0.00619 44 1PX 0.00204 -0.00318 0.00033 -0.03587 0.00051 45 1PY -0.00028 -0.00183 -0.00086 -0.05595 0.00054 46 1PZ 0.00160 -0.00139 -0.00005 0.01590 0.00031 47 1D 0 0.00025 0.00007 -0.00010 -0.00047 -0.00012 48 1D+1 0.00036 -0.00018 0.00003 -0.01392 -0.00006 49 1D-1 0.00001 0.00008 -0.00031 0.01123 0.00024 50 1D+2 -0.00028 -0.00020 0.00026 -0.00082 0.00003 51 1D-2 0.00013 0.00008 0.00008 -0.00835 -0.00013 52 17 O 1S -0.00337 0.00126 -0.00077 0.52088 0.00671 53 1PX 0.00113 -0.00115 -0.00023 -0.22327 -0.00322 54 1PY -0.00002 -0.00093 -0.00118 0.05233 0.00177 55 1PZ 0.00199 0.00032 -0.00113 0.19719 0.00171 56 18 H 1S -0.15349 0.14574 -0.18735 0.00023 -0.16585 57 19 H 1S 0.13945 0.19964 -0.07477 -0.00418 0.21404 11 12 13 14 15 O O O O O Eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 1 1 C 1S -0.03361 -0.03026 -0.18690 -0.00740 0.00091 2 1PX 0.27932 -0.02756 0.12183 -0.03635 -0.00774 3 1PY 0.06145 0.31926 0.00107 0.00182 -0.00204 4 1PZ -0.24969 0.06105 -0.10803 -0.03191 -0.00228 5 2 C 1S -0.00725 0.07383 0.17530 -0.00504 -0.00288 6 1PX 0.05108 -0.21839 -0.04891 -0.03366 -0.00980 7 1PY -0.27720 -0.05446 0.20288 0.00897 0.00295 8 1PZ -0.07514 0.20074 0.07265 -0.03635 -0.00955 9 3 C 1S -0.09830 -0.02406 -0.20859 -0.00382 -0.00134 10 1PX -0.06171 0.20343 -0.06404 -0.02840 -0.01179 11 1PY -0.14875 -0.13474 -0.14958 -0.00151 -0.00162 12 1PZ 0.04412 -0.19014 0.06473 -0.03203 -0.01454 13 4 C 1S -0.09894 -0.02677 0.21168 0.00016 -0.00052 14 1PX -0.12214 0.02321 0.13613 -0.02367 -0.01169 15 1PY 0.00900 0.30762 0.01171 0.00349 0.00069 16 1PZ 0.10903 0.00394 -0.10241 -0.02663 -0.00684 17 5 C 1S -0.01011 0.07411 -0.17518 -0.00335 0.00070 18 1PX -0.13776 -0.15714 -0.08740 -0.02174 -0.00252 19 1PY 0.20718 -0.23015 0.16988 0.00197 0.00194 20 1PZ 0.14580 0.11087 0.10417 -0.02814 -0.00461 21 6 C 1S -0.03163 -0.02917 0.18751 -0.00139 0.00053 22 1PX 0.18931 0.17404 -0.06874 -0.02933 -0.00313 23 1PY 0.29363 -0.20949 -0.14491 -0.00412 0.00000 24 1PZ -0.13916 -0.18122 0.04862 -0.02621 -0.00098 25 7 H 1S 0.18632 0.17911 0.10966 0.00259 0.00181 26 8 H 1S -0.26430 0.01205 -0.20526 0.00153 0.00327 27 9 H 1S -0.18579 0.09413 0.24334 0.00204 0.00086 28 10 C 1S 0.08722 -0.03369 0.03057 -0.00077 -0.00084 29 1PX 0.13778 0.22283 0.08655 -0.01318 -0.00595 30 1PY 0.21529 -0.16014 0.35073 0.00466 0.00118 31 1PZ -0.11783 -0.21230 -0.05456 -0.01968 -0.01055 32 11 C 1S 0.08838 -0.03426 -0.03245 -0.00017 -0.00019 33 1PX 0.21292 0.02581 -0.26362 -0.01180 -0.00103 34 1PY 0.05424 0.34050 0.08535 0.00238 0.00049 35 1PZ -0.17218 0.00743 0.23508 -0.01475 -0.00867 36 12 H 1S -0.18507 0.09308 -0.24115 0.00065 0.00003 37 13 H 1S -0.26063 0.01274 0.20891 0.00598 0.00075 38 14 H 1S 0.10124 -0.19752 -0.19394 -0.00033 0.00178 39 15 O 1S 0.00047 -0.00027 0.00135 0.00079 0.08479 40 1PX 0.00324 -0.00162 -0.00081 0.34467 0.40876 41 1PY -0.00122 0.00031 0.00053 -0.10889 0.29347 42 1PZ 0.00278 -0.00081 -0.00302 0.41738 -0.26369 43 16 S 1S -0.00208 0.00054 0.00003 -0.00093 0.12214 44 1PX 0.00373 -0.00159 -0.00123 0.38140 0.29551 45 1PY -0.00159 0.00025 0.00258 -0.12068 0.45053 46 1PZ 0.00349 -0.00120 -0.00212 0.46229 -0.12920 47 1D 0 -0.00022 0.00017 0.00004 0.01330 0.02694 48 1D+1 0.00015 -0.00005 -0.00006 -0.01328 -0.04224 49 1D-1 -0.00044 0.00021 0.00053 -0.02955 0.06598 50 1D+2 0.00017 -0.00015 0.00000 -0.02308 0.01776 51 1D-2 -0.00027 0.00007 -0.00023 -0.01833 -0.08490 52 17 O 1S 0.00282 -0.00103 -0.00018 0.00066 0.09032 53 1PX -0.00093 0.00084 -0.00030 0.34553 0.13254 54 1PY -0.00022 0.00027 0.00321 -0.10876 0.55307 55 1PZ 0.00213 -0.00032 -0.00221 0.41970 0.03255 56 18 H 1S 0.10294 -0.20206 0.19342 0.00080 -0.00065 57 19 H 1S 0.18692 0.17795 -0.10880 0.00084 0.00211 16 17 18 19 20 O O O O O Eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 1 1 C 1S -0.00053 -0.02784 0.04833 0.06524 0.00110 2 1PX -0.00130 -0.19521 0.21767 -0.08332 0.24044 3 1PY -0.00023 -0.13362 0.08595 -0.04529 -0.02723 4 1PZ 0.00531 0.17924 -0.19556 0.10037 0.25143 5 2 C 1S 0.00122 -0.06482 -0.02247 -0.07458 0.00402 6 1PX 0.00192 -0.12725 -0.12053 0.11248 0.25084 7 1PY 0.00411 0.40379 -0.16578 -0.04964 -0.03200 8 1PZ 0.00402 0.17189 0.08657 -0.07824 0.26158 9 3 C 1S -0.00046 -0.04765 -0.05655 -0.00735 0.00837 10 1PX -0.00074 0.11740 0.11855 -0.08312 0.28136 11 1PY -0.00123 0.11429 0.35907 -0.04121 -0.01775 12 1PZ 0.00002 -0.08759 -0.09016 0.11955 0.30592 13 4 C 1S 0.00030 0.04389 -0.05589 0.01010 -0.00808 14 1PX -0.00359 -0.11356 0.29798 0.10710 0.26597 15 1PY 0.00000 -0.07418 -0.04416 0.11504 -0.03159 16 1PZ -0.00030 0.10155 -0.25715 -0.03694 0.30986 17 5 C 1S 0.00018 0.06316 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0.00072 -0.19683 -0.17745 -0.13183 0.00222 38 14 H 1S 0.00070 0.02137 -0.08294 -0.30232 0.02269 39 15 O 1S -0.33451 0.00179 -0.00138 0.00026 -0.00063 40 1PX -0.12135 -0.00112 0.00641 0.00466 0.04638 41 1PY 0.49914 -0.00409 0.00496 0.00082 0.00771 42 1PZ 0.23159 0.00039 0.00441 0.00248 0.04353 43 16 S 1S 0.00000 -0.00032 0.00070 0.00067 0.00214 44 1PX 0.20909 -0.00201 0.00745 0.00390 0.03815 45 1PY -0.20506 -0.00043 0.00095 0.00087 -0.00216 46 1PZ -0.22647 0.00298 0.00241 0.00307 0.03812 47 1D 0 -0.01330 0.00043 0.00028 0.00040 0.00345 48 1D+1 0.02636 -0.00025 -0.00051 -0.00058 -0.00751 49 1D-1 0.02063 -0.00006 0.00059 0.00015 0.00238 50 1D+2 -0.04252 -0.00033 -0.00053 -0.00017 -0.00357 51 1D-2 -0.00869 0.00034 -0.00129 -0.00058 -0.00762 52 17 O 1S 0.33232 -0.00310 0.00272 -0.00002 -0.00099 53 1PX -0.43433 0.00599 0.00258 0.00479 0.05727 54 1PY 0.01760 -0.00188 0.00448 0.00082 0.00500 55 1PZ 0.36172 0.00093 0.00667 0.00406 0.04618 56 18 H 1S 0.00104 -0.02723 -0.08254 0.31001 -0.02639 57 19 H 1S 0.00136 0.09460 -0.18900 0.24258 -0.02482 21 22 23 24 25 O O O O O Eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 1 1 C 1S -0.01758 0.02831 0.00194 0.00033 0.02021 2 1PX -0.11480 -0.20633 0.01055 -0.00492 0.14286 3 1PY 0.34301 -0.14901 -0.00353 -0.00085 -0.21578 4 1PZ 0.14667 0.15440 0.01871 -0.00605 -0.13664 5 2 C 1S -0.06957 0.01987 0.00090 -0.00107 -0.02751 6 1PX -0.08311 0.23188 0.01712 -0.00577 -0.15064 7 1PY -0.23794 0.12902 0.00194 0.00058 0.19366 8 1PZ 0.05619 -0.22047 0.01764 -0.00680 0.19276 9 3 C 1S 0.06501 0.06441 0.00065 0.00068 0.02336 10 1PX 0.07975 -0.20027 0.00546 -0.00054 0.21868 11 1PY -0.14481 -0.13145 -0.00336 -0.00186 -0.25642 12 1PZ -0.08384 0.16405 0.00651 -0.00155 -0.18796 13 4 C 1S 0.06547 -0.06504 -0.00076 0.00028 0.01947 14 1PX -0.05215 0.19066 -0.00674 0.00372 -0.05571 15 1PY 0.16193 0.15691 0.00582 0.00163 0.38113 16 1PZ 0.06487 -0.15721 -0.01198 0.00501 0.05329 17 5 C 1S -0.07210 -0.02076 -0.00156 0.00009 -0.02781 18 1PX -0.18417 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1.01749 5 2 C 1S 1.11421 6 1PX 1.00764 7 1PY 1.05428 8 1PZ 1.01904 9 3 C 1S 1.09018 10 1PX 0.94946 11 1PY 0.95186 12 1PZ 0.94756 13 4 C 1S 1.09009 14 1PX 0.95822 15 1PY 0.94815 16 1PZ 0.95770 17 5 C 1S 1.11449 18 1PX 0.99374 19 1PY 1.04312 20 1PZ 0.99893 21 6 C 1S 1.10790 22 1PX 1.00827 23 1PY 1.03889 24 1PZ 1.00230 25 7 H 1S 0.84090 26 8 H 1S 0.84924 27 9 H 1S 0.84424 28 10 C 1S 1.12377 29 1PX 1.09461 30 1PY 1.06265 31 1PZ 1.09395 32 11 C 1S 1.12461 33 1PX 1.03761 34 1PY 1.15296 35 1PZ 1.03422 36 12 H 1S 0.84634 37 13 H 1S 0.84865 38 14 H 1S 0.84178 39 15 O 1S 1.86942 40 1PX 1.57193 41 1PY 1.59308 42 1PZ 1.53420 43 16 S 1S 1.90101 44 1PX 0.79689 45 1PY 0.85338 46 1PZ 0.76958 47 1D 0 0.06587 48 1D+1 0.14429 49 1D-1 0.13702 50 1D+2 0.06527 51 1D-2 0.12213 52 17 O 1S 1.86953 53 1PX 1.55154 54 1PY 1.62400 55 1PZ 1.53172 56 18 H 1S 0.84238 57 19 H 1S 0.84301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122172 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939052 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.954156 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150291 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157365 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 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O 0.000000 0.000000 6.568623 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.855458 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576790 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842379 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843013 Mulliken charges: 1 1 C -0.122172 2 C -0.195167 3 C 0.060948 4 C 0.045844 5 C -0.150291 6 C -0.157365 7 H 0.159098 8 H 0.150763 9 H 0.155764 10 C -0.374982 11 C -0.349394 12 H 0.153656 13 H 0.151347 14 H 0.158216 15 O -0.568623 16 S 1.144542 17 O -0.576790 18 H 0.157621 19 H 0.156987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028591 2 C -0.039403 3 C 0.060948 4 C 0.045844 5 C 0.003365 6 C -0.006019 10 C -0.058263 11 C -0.034192 15 O -0.568623 16 S 1.144542 17 O -0.576790 APT charges: 1 1 C -0.122172 2 C -0.195167 3 C 0.060948 4 C 0.045844 5 C -0.150291 6 C -0.157365 7 H 0.159098 8 H 0.150763 9 H 0.155764 10 C -0.374982 11 C -0.349394 12 H 0.153656 13 H 0.151347 14 H 0.158216 15 O -0.568623 16 S 1.144542 17 O -0.576790 18 H 0.157621 19 H 0.156987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028591 2 C -0.039403 3 C 0.060948 4 C 0.045844 5 C 0.003365 6 C -0.006019 10 C -0.058263 11 C -0.034192 15 O -0.568623 16 S 1.144542 17 O -0.576790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0532 Y= 0.8419 Z= -0.3464 Tot= 1.3921 N-N= 3.270370235112D+02 E-N=-5.827060715268D+02 KE=-3.416341408895D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188839 -0.899454 2 O -1.119734 -0.875587 3 O -1.090491 -1.103849 4 O -1.013457 -1.021474 5 O -0.990742 -1.004165 6 O -0.903178 -0.910127 7 O -0.836600 -0.853448 8 O -0.767621 -0.773436 9 O -0.737152 -0.586228 10 O -0.720253 -0.732817 11 O -0.628630 -0.625178 12 O -0.606108 -0.578032 13 O -0.592474 -0.609938 14 O -0.561293 -0.382104 15 O -0.545649 -0.372391 16 O -0.541874 -0.361595 17 O -0.527693 -0.528167 18 O -0.524696 -0.497967 19 O -0.507596 -0.526199 20 O -0.493172 -0.492384 21 O -0.487289 -0.488951 22 O -0.448781 -0.444169 23 O -0.441591 -0.269022 24 O -0.440837 -0.265278 25 O -0.427028 -0.440969 26 O -0.400694 -0.421783 27 O -0.399170 -0.416796 28 O -0.353095 -0.240858 29 O -0.320004 -0.359340 30 V -0.029355 -0.311690 31 V -0.014825 -0.116573 32 V 0.015372 -0.078971 33 V 0.037404 -0.274232 34 V 0.038055 -0.270521 35 V 0.093559 -0.238307 36 V 0.111281 -0.001420 37 V 0.139323 -0.218830 38 V 0.142234 -0.214370 39 V 0.153121 -0.230537 40 V 0.167257 -0.199470 41 V 0.188473 -0.202567 42 V 0.196309 -0.206989 43 V 0.198619 -0.221782 44 V 0.211317 -0.207369 45 V 0.214184 -0.223413 46 V 0.216849 -0.235455 47 V 0.219284 -0.235837 48 V 0.222206 -0.249779 49 V 0.224469 -0.210622 50 V 0.226506 -0.222578 51 V 0.227689 -0.233069 52 V 0.237954 -0.238592 53 V 0.304133 -0.042811 54 V 0.312101 -0.115232 55 V 0.315456 -0.086390 56 V 0.326832 -0.092780 57 V 0.353170 -0.038632 Total kinetic energy from orbitals=-3.416341408895D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.872 -4.327 93.109 -49.892 11.140 61.115 This type of calculation cannot be archived. ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 14:15:58 2018.