Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8068. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_ of_afterfreeze_TSopt_test1.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 S -1.03448 0.11494 0. O -2.30546 -0.36791 0.4362 O -0.50999 1.47006 0.04984 C 3.07983 1.48087 0.46035 C 1.83481 1.09899 1.11756 C 1.53403 -0.3229 1.25016 C 2.51497 -1.2718 0.72845 C 3.6681 -0.85611 0.15268 C 3.95995 0.55506 0.01084 H 3.27726 2.54837 0.35569 H 2.28636 -2.33094 0.83994 H 4.40717 -1.56548 -0.22018 H 4.89694 0.83641 -0.46448 C 0.90656 2.04923 1.45484 H 1.01604 3.08873 1.16844 H 0.0822 1.87621 2.13702 C 0.31782 -0.76081 1.70953 H -0.29779 -0.18519 2.39295 H 0.05977 -1.81201 1.72942 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 16 0 -1.034483 0.114943 0.000000 2 8 0 -2.305463 -0.367905 0.436204 3 8 0 -0.509988 1.470060 0.049838 4 6 0 3.079833 1.480866 0.460353 5 6 0 1.834809 1.098986 1.117555 6 6 0 1.534030 -0.322899 1.250162 7 6 0 2.514974 -1.271797 0.728454 8 6 0 3.668097 -0.856112 0.152676 9 6 0 3.959954 0.555063 0.010841 10 1 0 3.277260 2.548368 0.355691 11 1 0 2.286355 -2.330938 0.839943 12 1 0 4.407166 -1.565482 -0.220181 13 1 0 4.896938 0.836414 -0.464478 14 6 0 0.906557 2.049228 1.454839 15 1 0 1.016040 3.088730 1.168437 16 1 0 0.082197 1.876208 2.137020 17 6 0 0.317822 -0.760813 1.709532 18 1 0 -0.297790 -0.185194 2.392952 19 1 0 0.059766 -1.812011 1.729421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427868 0.000000 3 O 1.453933 2.598293 0.000000 4 C 4.359503 5.693852 3.613233 0.000000 5 C 3.232662 4.444982 2.603034 1.458709 0.000000 6 C 2.889960 3.925081 2.972119 2.503372 1.459387 7 C 3.879734 4.913150 4.138683 2.822782 2.496925 8 C 4.804219 6.000179 4.783100 2.429441 2.848569 9 C 5.013803 6.347303 4.562798 1.354173 2.457012 10 H 4.963789 6.299042 3.949626 1.090638 2.182157 11 H 4.209015 5.010119 4.784494 3.911975 3.470640 12 H 5.699461 6.850140 5.784966 3.391928 3.937759 13 H 5.993164 7.357730 5.468169 2.138341 3.456647 14 C 3.102523 4.146953 2.077514 2.456658 1.370537 15 H 3.796485 4.849420 2.490004 2.710323 2.152220 16 H 2.985948 3.691848 2.207253 3.457359 2.171412 17 C 2.349080 2.942340 2.901146 3.770183 2.471950 18 H 2.521709 2.809448 2.876643 4.233088 2.797094 19 H 2.810948 3.058130 3.730631 4.644823 3.463966 6 7 8 9 10 6 C 0.000000 7 C 1.461108 0.000000 8 C 2.458258 1.354255 0.000000 9 C 2.862139 2.437284 1.448003 0.000000 10 H 3.476076 3.913271 3.432849 2.135008 0.000000 11 H 2.183230 1.089255 2.134633 3.437637 5.002401 12 H 3.458444 2.136949 1.090161 2.179468 4.304890 13 H 3.948816 3.397263 2.180728 1.087670 2.495360 14 C 2.462235 3.760831 4.214586 3.693358 2.660357 15 H 3.451696 4.631909 4.860757 4.052916 2.462857 16 H 2.780361 4.220474 4.925634 4.615524 3.719322 17 C 1.371842 2.459897 3.695568 4.228736 4.641319 18 H 2.163445 3.444256 4.604045 4.934655 4.940018 19 H 2.149558 2.705885 4.052150 4.875246 5.590376 11 12 13 14 15 11 H 0.000000 12 H 2.491511 0.000000 13 H 4.306829 2.463465 0.000000 14 C 4.633335 5.303403 4.591060 0.000000 15 H 5.576236 5.923655 4.775009 1.083779 0.000000 16 H 4.923495 6.008909 5.570520 1.083917 1.811194 17 C 2.663944 4.592823 5.314674 2.882327 3.949592 18 H 3.700522 5.556102 6.016127 2.706132 3.734189 19 H 2.453193 4.770913 5.935114 3.962527 5.024582 16 17 18 19 16 H 0.000000 17 C 2.681817 0.000000 18 H 2.111698 1.085071 0.000000 19 H 3.710741 1.082592 1.792945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112710 0.6908676 0.5919501 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -1.954889237872 0.217209902721 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 -4.356693358247 -0.695240581091 0.824306098069 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 -0.963737329805 2.778009910739 0.094180171011 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 5.820041226277 2.798430291331 0.869941094452 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 3.467286837407 2.076781675704 2.111872888437 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 2.898896900884 -0.610191566754 2.362463801741 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 4.752612412581 -2.403348914797 1.376578560405 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 6.931699080113 -1.617818107248 0.288515827064 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 38 - 41 7.483228880078 1.048916168327 0.020486521007 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 42 - 42 6.193124187514 4.815716717638 0.672158577932 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 4.320585113807 -4.404835340907 1.587262237234 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 8.328337083419 -2.958333134133 -0.416081789665 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 45 - 45 9.253872030974 1.580592505540 -0.877736214750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 1.713144775104 3.872478815670 2.749247277441 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 1.920037661311 5.836852910257 2.208025933531 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 0.155330140198 3.545518400158 4.038382540499 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 0.600596860259 -1.437729096510 3.230547295404 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -0.562741223859 -0.349966829625 4.522023929141 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 0.112941693311 -3.424205427948 3.268132058461 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 337.3158199591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778102854E-02 A.U. after 21 cycles NFock= 20 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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 S 1S 0.62413 -0.03483 0.04121 0.03670 -0.00783 2 1PX -0.15324 0.15558 0.28711 -0.00748 -0.03910 3 1PY 0.12466 0.09541 0.32016 0.08975 0.01914 4 1PZ 0.11731 -0.01004 -0.05769 -0.04703 -0.01498 5 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 6 1D+1 -0.02965 0.01633 0.02716 -0.00320 -0.00484 7 1D-1 -0.01114 0.00665 0.01362 0.00006 0.00207 8 1D+2 0.00544 -0.02479 -0.07262 -0.01774 0.00298 9 1D-2 0.07480 -0.00617 0.00816 0.01074 0.00621 10 2 O 1S 0.47653 -0.24406 -0.49698 -0.03437 0.04954 11 1PX 0.23621 -0.07413 -0.13656 -0.01028 0.00386 12 1PY 0.11712 -0.02570 -0.02516 0.01212 0.00986 13 1PZ -0.06830 0.03243 0.05103 -0.00947 -0.00913 14 3 O 1S 0.40301 0.17229 0.59207 0.15134 0.03337 15 1PX -0.10519 0.01916 -0.04833 -0.06494 0.01665 16 1PY -0.21447 -0.04577 -0.17578 -0.05216 0.01446 17 1PZ 0.01633 0.01603 -0.00723 -0.04665 0.01550 18 4 C 1S 0.01235 0.31332 -0.14637 0.12577 0.39193 19 1PX -0.00714 -0.03505 -0.00818 0.14047 -0.02508 20 1PY -0.00487 -0.10196 0.05335 -0.09072 0.00508 21 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 22 5 C 1S 0.04703 0.38665 -0.09381 -0.29619 0.27746 23 1PX -0.02075 0.01402 -0.05370 0.17129 0.05059 24 1PY -0.01161 -0.05883 0.02785 -0.02851 0.20612 25 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03552 26 6 C 1S 0.06749 0.38694 -0.10603 -0.27093 -0.31980 27 1PX -0.02935 0.04238 -0.05034 0.15111 0.04395 28 1PY 0.00787 0.04435 0.00588 -0.07190 0.19086 29 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00617 30 7 C 1S 0.02044 0.31353 -0.15231 0.15300 -0.36896 31 1PX -0.01011 0.00934 -0.02580 0.16206 0.04616 32 1PY 0.00878 0.11234 -0.04611 0.01500 -0.01341 33 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02224 34 8 C 1S 0.00815 0.29040 -0.16790 0.37550 -0.14892 35 1PX -0.00532 -0.08267 0.03733 -0.01594 0.09562 36 1PY 0.00230 0.06404 -0.03371 0.06207 0.10133 37 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 38 9 C 1S 0.00692 0.28448 -0.16340 0.35599 0.19452 39 1PX -0.00475 -0.10053 0.04688 -0.03778 -0.05233 40 1PY -0.00079 -0.01982 0.01452 -0.06049 0.13277 41 1PZ 0.00206 0.05062 -0.02434 0.01931 0.02718 42 10 H 1S 0.00348 0.09744 -0.04401 0.02716 0.18068 43 11 H 1S 0.00777 0.09560 -0.04690 0.04018 -0.16973 44 12 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06085 45 13 H 1S 0.00115 0.08086 -0.05037 0.13529 0.07827 46 14 C 1S 0.03903 0.20251 0.00421 -0.35195 0.29783 47 1PX -0.00704 0.05692 -0.03669 -0.04905 0.08986 48 1PY -0.02376 -0.08028 0.00043 0.08843 -0.01652 49 1PZ -0.00396 -0.02787 -0.00590 0.00472 -0.03659 50 15 H 1S 0.00919 0.06775 0.00091 -0.12344 0.14049 51 16 H 1S 0.03051 0.07831 0.01718 -0.15476 0.09022 52 17 C 1S 0.09248 0.17711 -0.02938 -0.29953 -0.30793 53 1PX -0.01508 0.09345 -0.01914 -0.07319 -0.10421 54 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 55 1PZ -0.02721 -0.03525 0.00459 0.01836 0.03989 56 18 H 1S 0.05520 0.06382 -0.00561 -0.13607 -0.09488 57 19 H 1S 0.03373 0.05443 -0.01883 -0.10069 -0.13832 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 1 1 S 1S -0.03711 0.01418 0.00794 0.41392 0.31698 2 1PX -0.04397 0.04526 -0.00498 0.07479 0.00702 3 1PY 0.01865 -0.04691 0.01637 -0.03752 -0.00532 4 1PZ -0.01789 0.06677 -0.02189 0.00017 -0.04348 5 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 6 1D+1 -0.00511 0.00717 -0.00103 0.00660 0.00163 7 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 8 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 9 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 10 2 O 1S 0.06762 -0.04544 0.00982 -0.41213 -0.29642 11 1PX -0.00663 0.01564 -0.00520 0.19167 0.15646 12 1PY 0.00847 -0.01254 0.00732 0.05162 0.06853 13 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 14 3 O 1S 0.05048 -0.04618 -0.03669 -0.41145 -0.30345 15 1PX 0.03124 0.04679 -0.00922 -0.08623 -0.05597 16 1PY 0.03599 0.02006 -0.03589 -0.24659 -0.16210 17 1PZ 0.03222 0.06666 -0.02040 -0.03960 0.01663 18 4 C 1S -0.29639 -0.17198 -0.28256 0.08110 -0.10916 19 1PX -0.14321 0.15735 -0.06829 -0.15534 0.19428 20 1PY 0.05004 -0.02313 -0.18796 0.05888 -0.06537 21 1PZ 0.07048 -0.08486 0.03767 0.08280 -0.10094 22 5 C 1S 0.10519 -0.20155 0.22712 0.13987 -0.15583 23 1PX -0.14443 -0.18320 -0.10339 0.08941 -0.12489 24 1PY 0.13547 0.11251 -0.28260 0.08295 -0.06002 25 1PZ 0.06294 0.08343 0.06120 -0.03757 0.06835 26 6 C 1S -0.15307 -0.16657 0.20027 -0.16261 0.13015 27 1PX 0.14890 -0.23833 0.02316 -0.05170 0.10685 28 1PY 0.04240 -0.03092 0.31806 0.09736 -0.10793 29 1PZ -0.06095 0.10572 0.00150 0.00068 -0.07646 30 7 C 1S 0.26833 -0.20911 -0.29715 -0.04865 0.12729 31 1PX 0.17806 0.11896 0.02563 0.16422 -0.19338 32 1PY -0.03352 -0.05228 0.20079 -0.04618 0.03842 33 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09389 34 8 C 1S 0.30816 0.26575 0.10560 0.14540 -0.19176 35 1PX -0.08557 0.18384 0.14761 0.00134 -0.05210 36 1PY -0.16064 0.08742 0.17028 -0.11661 0.12763 37 1PZ 0.04254 -0.09418 -0.07208 -0.00368 0.02522 38 9 C 1S -0.25338 0.30968 0.09792 -0.16778 0.18873 39 1PX 0.03508 0.12679 0.06212 -0.05787 0.07495 40 1PY -0.20858 -0.13698 -0.22855 -0.06904 0.10495 41 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03904 42 10 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06184 43 11 H 1S 0.11189 -0.08052 -0.25494 -0.02145 0.06552 44 12 H 1S 0.15552 0.17755 0.05645 0.11268 -0.16631 45 13 H 1S -0.12189 0.19839 0.04967 -0.12427 0.15277 46 14 C 1S 0.37824 0.26299 -0.15398 -0.11641 0.20960 47 1PX 0.01655 -0.09878 0.03093 0.14312 -0.11431 48 1PY 0.00057 0.04045 -0.18317 -0.06416 0.09306 49 1PZ -0.00078 0.05377 0.00328 -0.01971 0.09785 50 15 H 1S 0.17367 0.12867 -0.17568 -0.08341 0.13065 51 16 H 1S 0.16104 0.18874 -0.07485 -0.11663 0.17106 52 17 C 1S -0.32729 0.32718 -0.16772 0.10095 -0.24095 53 1PX -0.03949 -0.09166 0.07833 -0.16432 0.11443 54 1PY 0.00042 0.01058 0.15467 0.00906 0.03071 55 1PZ 0.01143 0.05288 -0.03181 0.01547 -0.11701 56 18 H 1S -0.12880 0.21034 -0.07593 0.10791 -0.17717 57 19 H 1S -0.14469 0.15787 -0.17706 0.06745 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 S 1S 0.00361 -0.03348 0.02013 0.07738 -0.01230 2 1PX -0.01563 0.05018 -0.02915 0.20613 -0.31402 3 1PY 0.03577 0.00323 0.01829 -0.30810 -0.12392 4 1PZ -0.10652 0.12518 -0.02459 0.27357 0.02477 5 1D 0 -0.01297 0.00984 -0.00221 0.01956 0.00901 6 1D+1 -0.00109 0.00386 0.00299 -0.01030 -0.02040 7 1D-1 -0.00620 0.01343 0.00594 0.00224 -0.00240 8 1D+2 -0.00130 0.00340 0.00631 0.03314 0.04816 9 1D-2 0.00734 0.00049 -0.00742 0.03787 -0.02840 10 2 O 1S 0.03600 0.03204 -0.02087 -0.06366 -0.31546 11 1PX -0.04660 -0.01051 0.00253 0.27861 0.38453 12 1PY 0.00606 -0.00707 0.03694 -0.20123 0.17813 13 1PZ -0.05934 0.09075 -0.04090 0.17366 -0.19009 14 3 O 1S -0.01704 -0.02839 -0.01984 0.12513 0.22132 15 1PX -0.02628 0.04995 -0.03851 0.42061 -0.07965 16 1PY -0.04987 -0.03385 0.02351 0.08980 0.47027 17 1PZ -0.11509 0.14720 0.01703 0.27907 0.06454 18 4 C 1S 0.00206 0.07564 0.17456 0.00558 0.01403 19 1PX -0.00478 0.25132 0.03363 -0.08449 -0.05740 20 1PY 0.27970 0.06210 0.22374 0.04683 0.00833 21 1PZ 0.00071 -0.12404 -0.01628 -0.08628 0.08613 22 5 C 1S 0.09592 -0.01551 -0.21244 -0.01718 0.06750 23 1PX -0.11849 -0.18831 0.11581 -0.07687 0.14037 24 1PY 0.14141 -0.20249 -0.13188 -0.00398 -0.14859 25 1PZ 0.05575 0.10835 -0.04903 -0.23940 0.02313 26 6 C 1S 0.10299 -0.02735 0.21073 0.00370 0.03514 27 1PX -0.15025 -0.07586 -0.14925 -0.06066 0.17249 28 1PY -0.07303 0.27014 -0.03600 -0.01856 0.08692 29 1PZ 0.06407 0.05654 0.06073 -0.23565 0.05454 30 7 C 1S 0.00751 0.07971 -0.17719 -0.00424 0.00149 31 1PX -0.12528 0.20475 0.06595 -0.09699 -0.06565 32 1PY -0.25009 -0.18301 0.20865 0.02375 -0.07552 33 1PZ 0.05740 -0.09876 -0.03372 -0.08257 0.11039 34 8 C 1S 0.03270 -0.03113 0.18268 0.00426 -0.02844 35 1PX 0.27513 -0.12697 0.10996 0.00958 0.16909 36 1PY -0.18981 -0.27659 -0.12774 0.00343 -0.10031 37 1PZ -0.14156 0.06506 -0.05646 -0.09732 -0.02894 38 9 C 1S 0.04182 -0.02305 -0.19246 -0.01159 -0.01725 39 1PX 0.32492 -0.00224 -0.13981 0.00301 0.14045 40 1PY 0.04231 0.31659 -0.03663 -0.02908 0.02779 41 1PZ -0.16629 0.00450 0.07113 -0.09383 -0.02217 42 10 H 1S 0.17839 0.10808 0.25044 0.03102 0.00010 43 11 H 1S 0.17875 0.11331 -0.24418 -0.01021 0.07233 44 12 H 1S 0.25362 0.03097 0.21560 0.02955 0.12424 45 13 H 1S 0.25656 0.03840 -0.20746 0.01931 0.09043 46 14 C 1S -0.05903 -0.05716 0.02329 -0.05252 -0.03551 47 1PX 0.23428 -0.18033 -0.20858 -0.08215 -0.13004 48 1PY -0.11899 -0.26778 0.27718 -0.01641 0.03434 49 1PZ -0.09853 0.13155 0.08000 -0.24772 0.06107 50 15 H 1S -0.06891 -0.22919 0.17240 0.00516 -0.01022 51 16 H 1S -0.18784 0.15699 0.12322 -0.08730 0.08500 52 17 C 1S -0.07089 -0.06154 -0.02578 -0.06329 -0.01151 53 1PX 0.25879 -0.06939 0.28164 -0.06734 -0.09027 54 1PY 0.00762 0.30594 0.17537 -0.00301 -0.04045 55 1PZ -0.12399 0.06829 -0.11835 -0.26250 0.15583 56 18 H 1S -0.18726 0.13681 -0.10474 -0.11335 0.08602 57 19 H 1S -0.07757 -0.20235 -0.17717 -0.01969 0.04168 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 1 1 S 1S -0.08460 -0.01278 -0.09968 -0.00941 0.04064 2 1PX 0.06166 -0.02730 -0.21436 -0.00942 0.10211 3 1PY 0.22072 -0.00732 0.14112 0.03332 -0.15831 4 1PZ 0.34472 0.01219 0.26334 0.04899 -0.03998 5 1D 0 0.02519 0.00338 0.01996 0.01325 -0.00744 6 1D+1 -0.00740 -0.00589 -0.02288 -0.00838 0.00145 7 1D-1 0.03561 -0.00643 0.02980 -0.00829 -0.01527 8 1D+2 -0.04120 0.00034 0.02529 0.00631 -0.00607 9 1D-2 -0.03920 -0.00125 -0.06339 -0.01591 0.05732 10 2 O 1S 0.08899 -0.02426 -0.14030 -0.00535 0.01100 11 1PX -0.13384 0.03736 0.13283 0.00414 0.10336 12 1PY 0.13580 0.01141 0.36542 0.06514 -0.26200 13 1PZ 0.40533 0.00888 0.15478 0.07317 -0.04537 14 3 O 1S -0.16462 0.02513 0.01462 -0.00381 0.05782 15 1PX -0.19827 -0.01107 -0.20884 -0.02433 0.17639 16 1PY -0.20199 0.03694 0.17311 0.03485 -0.02623 17 1PZ 0.33164 -0.03086 0.28038 -0.05410 -0.05889 18 4 C 1S 0.02202 -0.06570 -0.00337 -0.07176 0.04170 19 1PX -0.15982 0.05985 0.04454 -0.07654 -0.06097 20 1PY 0.09070 0.44764 -0.00644 -0.10642 0.13167 21 1PZ 0.11882 -0.02131 -0.03987 -0.00669 0.19121 22 5 C 1S 0.02506 -0.03890 -0.03185 -0.00670 -0.05852 23 1PX 0.20673 -0.13898 -0.14172 0.08174 0.13450 24 1PY -0.06150 0.03760 0.26098 -0.05180 0.17107 25 1PZ -0.04434 0.09127 0.04451 -0.11530 0.11265 26 6 C 1S 0.02191 0.05036 -0.03270 0.02936 -0.03621 27 1PX 0.19948 0.19945 -0.21619 -0.09595 0.00940 28 1PY -0.03162 -0.01131 -0.16550 0.11224 -0.15910 29 1PZ -0.06475 -0.05142 0.09516 0.05434 0.16813 30 7 C 1S 0.02207 0.06662 0.00117 0.05272 0.06196 31 1PX -0.19070 0.11511 0.05729 0.08160 -0.08318 32 1PY -0.00740 0.43538 -0.00571 -0.11332 -0.10033 33 1PZ 0.12514 -0.02583 -0.03864 -0.04609 0.21005 34 8 C 1S -0.02331 0.02696 0.03763 -0.05881 0.00801 35 1PX 0.20297 -0.22863 -0.12250 -0.10161 0.11271 36 1PY 0.01518 0.07473 0.17682 -0.02856 0.30333 37 1PZ -0.07566 0.13370 0.05222 0.03698 0.10509 38 9 C 1S -0.02296 -0.03169 0.03747 0.05231 0.02150 39 1PX 0.17134 0.28855 -0.16328 0.09458 0.01680 40 1PY -0.10718 -0.03477 -0.10612 0.05678 -0.30626 41 1PZ -0.05840 -0.13634 0.06926 -0.07942 0.14960 42 10 H 1S 0.04871 0.29749 -0.00165 -0.11611 0.09892 43 11 H 1S 0.05577 -0.28769 -0.01040 0.08338 0.13060 44 12 H 1S 0.10237 -0.16876 -0.14374 -0.08176 -0.11742 45 13 H 1S 0.09389 0.19809 -0.12680 0.12681 -0.08606 46 14 C 1S -0.02897 -0.02076 -0.01276 -0.02966 -0.03303 47 1PX -0.12099 0.11884 0.16007 0.17491 -0.02600 48 1PY 0.07115 -0.04016 -0.19328 0.42928 -0.11918 49 1PZ 0.10512 -0.05701 -0.09979 -0.26522 0.13858 50 15 H 1S 0.00426 -0.01016 -0.11657 0.35520 -0.13451 51 16 H 1S 0.11012 -0.09509 -0.11405 -0.27054 0.09134 52 17 C 1S -0.04930 0.01753 0.00553 0.03641 -0.03573 53 1PX -0.14353 -0.15049 0.23127 -0.02178 0.04188 54 1PY 0.00277 0.00556 0.08242 0.42865 0.35501 55 1PZ 0.06611 0.12162 -0.08427 0.12038 0.14598 56 18 H 1S 0.08132 0.12167 -0.09432 0.22141 0.17232 57 19 H 1S -0.00236 0.02404 -0.09944 -0.26705 -0.26892 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 1 1 S 1S 0.00297 0.01126 -0.01793 0.00771 0.00309 2 1PX 0.09536 0.01159 0.00028 0.00711 0.04668 3 1PY -0.09188 -0.04026 -0.07109 0.02439 0.05023 4 1PZ 0.17108 0.00185 0.05478 0.00541 -0.01194 5 1D 0 0.00791 -0.00360 0.03118 0.01096 0.03935 6 1D+1 -0.03645 0.01697 -0.06052 -0.02048 -0.10762 7 1D-1 -0.02117 0.00886 -0.08741 -0.01403 -0.08254 8 1D+2 -0.03762 -0.02600 -0.10878 0.01879 0.12375 9 1D-2 0.03404 -0.00731 -0.01668 -0.01914 -0.02584 10 2 O 1S -0.00412 0.00582 -0.00709 0.00193 -0.00334 11 1PX 0.19613 -0.00453 0.23692 -0.00845 0.07389 12 1PY -0.19326 -0.11359 -0.32169 0.12426 0.52255 13 1PZ 0.29185 -0.03271 0.41173 0.09780 0.36506 14 3 O 1S 0.03708 0.01443 0.05358 -0.00930 0.00347 15 1PX 0.02644 -0.11545 -0.39758 0.04717 0.44616 16 1PY -0.04235 0.04138 0.16356 0.00990 0.00297 17 1PZ 0.03243 0.07100 -0.37982 -0.08754 -0.51536 18 4 C 1S -0.03160 0.00257 -0.00446 -0.01520 0.01768 19 1PX 0.24010 -0.26188 0.01338 0.13260 -0.06612 20 1PY -0.11453 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0.00631 0.00024 0.00034 -0.00049 44 12 H 1S -0.06641 0.01777 -0.00022 -0.00016 -0.00007 45 13 H 1S 0.48290 -0.08787 -0.00028 -0.00030 0.00004 46 14 C 1S 0.00418 -0.12360 -0.00462 0.00459 0.00629 47 1PX -0.07203 0.06161 0.01473 -0.00534 -0.00793 48 1PY -0.09853 -0.03992 -0.00268 -0.00345 0.00085 49 1PZ 0.06959 -0.04409 0.01291 -0.00483 -0.01078 50 15 H 1S 0.09738 0.08819 0.00019 -0.00038 -0.00107 51 16 H 1S -0.09799 0.16196 -0.00250 -0.00300 -0.00073 52 17 C 1S 0.05756 0.54527 -0.00342 0.01734 -0.02035 53 1PX -0.04601 -0.11429 0.00341 -0.00928 0.02672 54 1PY -0.21525 -0.16248 -0.00309 0.00269 -0.01686 55 1PZ -0.01189 0.14772 -0.00341 -0.01916 0.02451 56 18 H 1S 0.05740 -0.41642 0.00569 -0.01262 0.00622 57 19 H 1S -0.23135 -0.52599 0.00038 -0.00586 0.00167 56 57 V V Eigenvalues -- 0.29986 0.33107 1 1 S 1S -0.02176 0.01278 2 1PX 0.01509 -0.15753 3 1PY -0.00403 -0.14635 4 1PZ -0.00787 0.03563 5 1D 0 -0.05277 0.05498 6 1D+1 0.62876 -0.35409 7 1D-1 0.63337 -0.14015 8 1D+2 0.38447 0.82876 9 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49 1PZ -0.01610 -0.01949 50 15 H 1S -0.00146 0.00099 51 16 H 1S -0.00114 0.00091 52 17 C 1S -0.00291 0.00139 53 1PX -0.00341 -0.00028 54 1PY -0.01379 0.00131 55 1PZ 0.00654 -0.00044 56 18 H 1S 0.00063 -0.00133 57 19 H 1S -0.00592 -0.00057 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.88047 2 1PX 0.14690 0.80205 3 1PY -0.16447 -0.06077 0.82765 4 1PZ -0.15677 -0.03568 0.03407 0.81832 5 1D 0 0.09421 0.07393 -0.08244 -0.02218 0.07276 6 1D+1 0.02705 0.06195 -0.01709 -0.05477 0.00432 7 1D-1 0.03319 0.02104 0.01222 0.01415 0.00920 8 1D+2 -0.00505 -0.07131 -0.06765 0.01416 0.00038 9 1D-2 -0.15345 -0.05439 0.06057 0.07143 -0.11012 10 2 O 1S 0.06716 -0.32787 -0.10313 0.11872 -0.05294 11 1PX 0.14882 -0.46130 -0.25004 0.42662 -0.12543 12 1PY 0.13386 -0.38070 0.42830 0.15155 0.04256 13 1PZ -0.00658 0.37179 0.08191 0.46760 0.19200 14 3 O 1S 0.05191 0.10922 0.32591 0.03455 -0.06598 15 1PX -0.13723 0.39220 -0.41330 -0.00042 -0.00844 16 1PY -0.14131 -0.29694 -0.57095 -0.13795 0.20344 17 1PZ 0.03052 0.02152 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0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089172 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852404 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543437 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821419 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823306 Mulliken charges: 1 1 S 1.198139 2 O -0.633172 3 O -0.638803 4 C -0.069780 5 C -0.142545 6 C 0.204497 7 C -0.259791 8 C -0.055105 9 C -0.221137 10 H 0.143323 11 H 0.160587 12 H 0.141273 13 H 0.154486 14 C -0.089172 15 H 0.147765 16 H 0.147596 17 C -0.543437 18 H 0.178581 19 H 0.176694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.198139 2 O -0.633172 3 O -0.638803 4 C 0.073543 5 C -0.142545 6 C 0.204497 7 C -0.099204 8 C 0.086169 9 C -0.066651 14 C 0.206189 17 C -0.188161 APT charges: 1 1 S 1.198139 2 O -0.633172 3 O -0.638803 4 C -0.069780 5 C -0.142545 6 C 0.204497 7 C -0.259791 8 C -0.055105 9 C -0.221137 10 H 0.143323 11 H 0.160587 12 H 0.141273 13 H 0.154486 14 C -0.089172 15 H 0.147765 16 H 0.147596 17 C -0.543437 18 H 0.178581 19 H 0.176694 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.198139 2 O -0.633172 3 O -0.638803 4 C 0.073543 5 C -0.142545 6 C 0.204497 7 C -0.099204 8 C 0.086169 9 C -0.066651 14 C 0.206189 17 C -0.188161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8204 Y= 0.5586 Z= -0.3803 Tot= 2.9002 N-N= 3.373158199591D+02 E-N=-6.031483747160D+02 KE=-3.430472128236D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903633 2 O -1.101677 -1.079837 3 O -1.080567 -0.893075 4 O -1.018453 -1.014053 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848908 -0.859794 8 O -0.775895 -0.777237 9 O -0.747674 -0.660446 10 O -0.716778 -0.679375 11 O -0.636859 -0.621374 12 O -0.613535 -0.578999 13 O -0.593758 -0.609628 14 O -0.561409 -0.453682 15 O -0.544896 -0.420813 16 O -0.540173 -0.425695 17 O -0.531519 -0.525533 18 O -0.518626 -0.427112 19 O -0.513117 -0.530802 20 O -0.496814 -0.469518 21 O -0.481659 -0.445770 22 O -0.457806 -0.442641 23 O -0.443670 -0.332506 24 O -0.436215 -0.436621 25 O -0.427616 -0.277551 26 O -0.401414 -0.384035 27 O -0.380392 -0.366197 28 O -0.343877 -0.288704 29 O -0.312837 -0.335547 30 V -0.038824 -0.289055 31 V -0.013120 -0.177988 32 V 0.022818 -0.163604 33 V 0.030636 -0.238931 34 V 0.040732 -0.195672 35 V 0.088662 -0.205879 36 V 0.100920 -0.068872 37 V 0.138641 -0.214490 38 V 0.140113 -0.210253 39 V 0.156063 -0.225794 40 V 0.165489 -0.197082 41 V 0.179585 -0.216210 42 V 0.185503 -0.207824 43 V 0.189862 -0.214367 44 V 0.203148 -0.217395 45 V 0.205690 -0.239004 46 V 0.209842 -0.244569 47 V 0.210877 -0.255895 48 V 0.212360 -0.238424 49 V 0.219695 -0.221976 50 V 0.221228 -0.212582 51 V 0.222685 -0.224491 52 V 0.234454 -0.256054 53 V 0.279221 -0.063809 54 V 0.288623 -0.119638 55 V 0.294518 -0.095717 56 V 0.299862 -0.102750 57 V 0.331068 -0.035812 Total kinetic energy from orbitals=-3.430472128236D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.254 14.940 106.602 -18.814 -1.835 37.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002741 -0.000004241 -0.000001533 2 8 -0.000001725 0.000000111 0.000000141 3 8 0.000004908 0.000003220 0.000002990 4 6 -0.000000774 0.000000494 0.000000136 5 6 -0.000000907 -0.000000872 0.000002424 6 6 0.000006164 0.000000539 -0.000001718 7 6 -0.000001856 -0.000000120 0.000000752 8 6 0.000001009 0.000001487 -0.000000828 9 6 0.000000210 -0.000000824 -0.000000058 10 1 0.000000105 0.000000270 0.000000099 11 1 0.000000233 -0.000000051 0.000000351 12 1 0.000000257 -0.000000266 -0.000000062 13 1 -0.000000111 -0.000000056 -0.000000043 14 6 -0.000002146 0.000000366 -0.000002061 15 1 0.000000818 -0.000000509 -0.000001077 16 1 -0.000000432 0.000000883 0.000000485 17 6 -0.000002993 0.000000244 -0.000002448 18 1 0.000000337 -0.000000132 0.000002339 19 1 -0.000000355 -0.000000546 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006164 RMS 0.000001708 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 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.930235 -0.169334 -0.579490 2 8 0 -3.206310 -0.647474 -0.148313 3 8 0 -1.399434 1.190613 -0.523140 4 6 0 2.175150 1.198059 -0.124542 5 6 0 0.931654 0.813422 0.528690 6 6 0 0.632327 -0.604000 0.661528 7 6 0 1.612166 -1.553246 0.144155 8 6 0 2.766570 -1.137267 -0.432177 9 6 0 3.057719 0.272150 -0.573712 10 1 0 2.372698 2.265509 -0.228841 11 1 0 1.384235 -2.612414 0.255907 12 1 0 3.505113 -1.847627 -0.804350 13 1 0 3.994810 0.555348 -1.047559 14 6 0 -0.011694 1.761323 0.853741 15 1 0 0.093542 2.799056 0.557764 16 1 0 -0.818441 1.591749 1.558818 17 6 0 -0.594638 -1.039168 1.109747 18 1 0 -1.197623 -0.470593 1.810942 19 1 0 -0.849685 -2.091289 1.130184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429300 0.000000 3 O 1.460951 2.604584 0.000000 4 C 4.350968 5.689171 3.596747 0.000000 5 C 3.222465 4.440191 2.585071 1.456344 0.000000 6 C 2.880240 3.923374 2.958399 2.499125 1.454761 7 C 3.871366 4.911585 4.128411 2.821139 2.492404 8 C 4.797767 5.999647 4.773142 2.428613 2.845236 9 C 5.007457 6.345450 4.551082 1.355724 2.455284 10 H 4.956475 6.294226 3.933319 1.090575 2.181517 11 H 4.201457 5.009738 4.776896 3.910242 3.466352 12 H 5.692999 6.849376 5.776207 3.392218 3.934574 13 H 5.987521 7.356055 5.456780 2.139205 3.454575 14 C 3.076099 4.124559 2.036501 2.461014 1.376255 15 H 3.768337 4.823499 2.446308 2.713269 2.155463 16 H 2.984939 3.691928 2.198411 3.456918 2.174808 17 C 2.322489 2.925230 2.878531 3.768339 2.469673 18 H 2.518261 2.811546 2.871980 4.231559 2.797621 19 H 2.790069 3.045133 3.715721 4.641527 3.460103 6 7 8 9 10 6 C 0.000000 7 C 1.459050 0.000000 8 C 2.456737 1.355671 0.000000 9 C 2.859368 2.436602 1.446118 0.000000 10 H 3.472137 3.911575 3.431525 2.135807 0.000000 11 H 2.182572 1.089164 2.135502 3.436500 5.000618 12 H 3.456632 2.137656 1.090216 2.178718 4.304819 13 H 3.946056 3.397549 2.179958 1.087599 2.495235 14 C 2.458955 3.758563 4.215941 3.698183 2.666742 15 H 3.447006 4.628155 4.860011 4.056087 2.469407 16 H 2.780498 4.219017 4.925839 4.616670 3.719280 17 C 1.376849 2.463052 3.699306 4.230048 4.638727 18 H 2.165102 3.441690 4.603353 4.934184 4.939044 19 H 2.151284 2.706003 4.053200 4.874107 5.586805 11 12 13 14 15 11 H 0.000000 12 H 2.491419 0.000000 13 H 4.306837 2.464395 0.000000 14 C 4.629859 5.304877 4.595801 0.000000 15 H 5.571447 5.923330 4.778198 1.084236 0.000000 16 H 4.921823 6.008909 5.570881 1.084771 1.814225 17 C 2.668348 4.596230 5.315965 2.871952 3.938305 18 H 3.697502 5.554431 6.015392 2.702611 3.732046 19 H 2.454859 4.771380 5.934339 3.952374 5.013264 16 17 18 19 16 H 0.000000 17 C 2.678334 0.000000 18 H 2.112012 1.085607 0.000000 19 H 3.708027 1.082786 1.791967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252707 0.6935097 0.5933593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6691393508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -1.704511 -0.533927 -1.106799 Rot= 1.000000 0.000041 0.000020 -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) = -0.392425483238E-02 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-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 16 0.001711795 -0.001078174 0.001855175 2 8 0.000126447 0.000378364 0.000183377 3 8 0.002294717 0.001042684 0.002079849 4 6 -0.000482103 -0.000001622 0.000211678 5 6 0.000236701 -0.000752201 -0.000498133 6 6 0.000452468 0.000341391 -0.000529310 7 6 -0.000268449 0.000150486 0.000260691 8 6 0.000161019 0.000282541 0.000021859 9 6 0.000015386 -0.000253710 0.000087801 10 1 -0.000025609 -0.000005400 0.000006064 11 1 -0.000003668 0.000008884 0.000010418 12 1 -0.000004957 0.000003048 0.000008722 13 1 -0.000005981 0.000011815 0.000018293 14 6 -0.002608653 -0.000546648 -0.001915688 15 1 -0.000152958 -0.000075375 -0.000175055 16 1 0.000186459 0.000058449 0.000053714 17 6 -0.001703077 0.000532859 -0.001638458 18 1 0.000117420 -0.000116581 0.000045478 19 1 -0.000046955 0.000019189 -0.000086475 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608653 RMS 0.000808727 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 = 0.000003633 at pt 43 Maximum DWI gradient std dev = 0.070829528 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.26920 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.924815 -0.171633 -0.573979 2 8 0 -3.205732 -0.645406 -0.147236 3 8 0 -1.386528 1.195119 -0.510706 4 6 0 2.172482 1.197576 -0.123371 5 6 0 0.931333 0.809654 0.525498 6 6 0 0.633464 -0.602295 0.658368 7 6 0 1.611111 -1.552119 0.145606 8 6 0 2.767157 -1.135841 -0.431780 9 6 0 3.057580 0.271163 -0.572912 10 1 0 2.370372 2.264872 -0.227743 11 1 0 1.383790 -2.611332 0.257087 12 1 0 3.504628 -1.847582 -0.803610 13 1 0 3.994383 0.556578 -1.045835 14 6 0 -0.029116 1.755678 0.838074 15 1 0 0.075601 2.792220 0.535945 16 1 0 -0.814830 1.591138 1.568632 17 6 0 -0.605540 -1.034629 1.096223 18 1 0 -1.193224 -0.474578 1.817454 19 1 0 -0.855512 -2.088142 1.119419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430845 0.000000 3 O 1.470295 2.613264 0.000000 4 C 4.343458 5.685274 3.580026 0.000000 5 C 3.213932 4.436787 2.568031 1.453260 0.000000 6 C 2.872098 3.923045 2.945811 2.493838 1.449131 7 C 3.863460 4.910179 4.118726 2.819274 2.486842 8 C 4.792131 5.999741 4.763686 2.427672 2.841052 9 C 5.002033 6.344319 4.539566 1.357839 2.453039 10 H 4.950259 6.290400 3.916469 1.090493 2.180795 11 H 4.194004 5.009196 4.770036 3.908269 3.461200 12 H 5.686862 6.848721 5.767775 3.392687 3.930556 13 H 5.982462 7.354856 5.445025 2.140360 3.451870 14 C 3.049934 4.102064 1.993991 2.466351 1.383882 15 H 3.744065 4.801162 2.405001 2.715603 2.159388 16 H 2.988346 3.696315 2.192559 3.455691 2.178976 17 C 2.296699 2.908381 2.857261 3.766637 2.467607 18 H 2.519118 2.817690 2.871512 4.229761 2.798597 19 H 2.772006 3.034705 3.703929 4.637803 3.455833 6 7 8 9 10 6 C 0.000000 7 C 1.456325 0.000000 8 C 2.454738 1.357609 0.000000 9 C 2.855752 2.435754 1.443581 0.000000 10 H 3.467375 3.909640 3.429858 2.136884 0.000000 11 H 2.181798 1.089053 2.136660 3.435004 4.998577 12 H 3.454229 2.138625 1.090273 2.177649 4.304700 13 H 3.942470 3.397958 2.178860 1.087528 2.494986 14 C 2.455879 3.756511 4.218122 3.704370 2.674469 15 H 3.442228 4.624223 4.859077 4.059248 2.475336 16 H 2.781598 4.217850 4.926327 4.617804 3.718386 17 C 1.383388 2.466781 3.704068 4.231968 4.636340 18 H 2.167160 3.438091 4.602276 4.933489 4.938282 19 H 2.153453 2.705525 4.054235 4.872638 5.583002 11 12 13 14 15 11 H 0.000000 12 H 2.491254 0.000000 13 H 4.306792 2.465465 0.000000 14 C 4.626513 5.307161 4.601684 0.000000 15 H 5.566642 5.922871 4.780897 1.084743 0.000000 16 H 4.920857 6.009164 5.570843 1.085420 1.817116 17 C 2.673495 4.600406 5.317861 2.860895 3.927167 18 H 3.693436 5.552021 6.014397 2.699698 3.731508 19 H 2.455975 4.771450 5.933326 3.941705 5.002535 16 17 18 19 16 H 0.000000 17 C 2.676121 0.000000 18 H 2.114775 1.085912 0.000000 19 H 3.706825 1.083012 1.790222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384285 0.6958971 0.5946121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9858700391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000204 -0.000077 -0.000121 Rot= 1.000000 0.000031 0.000004 -0.000024 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) = -0.464493255521E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-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 16 0.004316696 -0.002405353 0.004562971 2 8 0.000240096 0.000823119 0.000459110 3 8 0.005695514 0.002446899 0.005288475 4 6 -0.001005124 -0.000076823 0.000499961 5 6 0.000319590 -0.001529336 -0.001144490 6 6 0.000804031 0.000662754 -0.001172582 7 6 -0.000513517 0.000378386 0.000575172 8 6 0.000318741 0.000586788 0.000061064 9 6 0.000019326 -0.000514165 0.000222595 10 1 -0.000060125 -0.000016157 0.000024335 11 1 -0.000011821 0.000025551 0.000026119 12 1 -0.000016101 0.000003604 0.000015957 13 1 -0.000012220 0.000031006 0.000040085 14 6 -0.006159166 -0.001624866 -0.004914986 15 1 -0.000425895 -0.000160705 -0.000503089 16 1 0.000297287 0.000064639 0.000184330 17 6 -0.003892125 0.001432017 -0.004116872 18 1 0.000219344 -0.000199895 0.000137858 19 1 -0.000134532 0.000072537 -0.000246012 ------------------------------------------------------------------- Cartesian Forces: Max 0.006159166 RMS 0.001970071 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 = 0.000005271 at pt 68 Maximum DWI gradient std dev = 0.038538540 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 0.53835 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.919817 -0.174274 -0.568815 2 8 0 -3.205400 -0.643712 -0.146142 3 8 0 -1.373411 1.200715 -0.498454 4 6 0 2.169828 1.197140 -0.121935 5 6 0 0.931664 0.805545 0.522255 6 6 0 0.635246 -0.600471 0.655079 7 6 0 1.609925 -1.550946 0.147191 8 6 0 2.767932 -1.134261 -0.431536 9 6 0 3.057572 0.269850 -0.572208 10 1 0 2.368233 2.264199 -0.226756 11 1 0 1.383283 -2.610252 0.258012 12 1 0 3.504005 -1.847626 -0.803174 13 1 0 3.993873 0.557746 -1.044497 14 6 0 -0.047129 1.750191 0.822496 15 1 0 0.059641 2.786080 0.516625 16 1 0 -0.809594 1.591647 1.579527 17 6 0 -0.616668 -1.030041 1.083309 18 1 0 -1.187457 -0.479367 1.825409 19 1 0 -0.860352 -2.085200 1.110324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432392 0.000000 3 O 1.481251 2.623398 0.000000 4 C 4.336552 5.681760 3.563190 0.000000 5 C 3.206466 4.434230 2.551740 1.449613 0.000000 6 C 2.864945 3.923568 2.934214 2.487991 1.443047 7 C 3.855771 4.908816 4.109597 2.817428 2.480677 8 C 4.787004 6.000231 4.754714 2.426728 2.836272 9 C 4.997166 6.343575 4.528307 1.360406 2.450369 10 H 4.944748 6.287116 3.899323 1.090397 2.180005 11 H 4.186658 5.008655 4.763934 3.906309 3.455641 12 H 5.680923 6.848154 5.759724 3.393334 3.925941 13 H 5.977781 7.353915 5.433167 2.141748 3.448658 14 C 3.024281 4.079670 1.950861 2.472390 1.393031 15 H 3.722920 4.781550 2.365884 2.717605 2.164018 16 H 2.994403 3.703330 2.188316 3.453630 2.183520 17 C 2.271574 2.891770 2.837412 3.765303 2.466067 18 H 2.522249 2.825971 2.873603 4.227788 2.799979 19 H 2.755651 3.025862 3.694405 4.634028 3.451601 6 7 8 9 10 6 C 0.000000 7 C 1.453049 0.000000 8 C 2.452348 1.359974 0.000000 9 C 2.851553 2.434854 1.440558 0.000000 10 H 3.462255 3.907710 3.428005 2.138213 0.000000 11 H 2.180927 1.088934 2.138055 3.433293 4.996539 12 H 3.451329 2.139802 1.090325 2.176316 4.304571 13 H 3.938324 3.398516 2.177507 1.087474 2.494672 14 C 2.453421 3.754913 4.221045 3.711574 2.683115 15 H 3.437909 4.620569 4.858283 4.062581 2.480841 16 H 2.783442 4.216818 4.926828 4.618667 3.716661 17 C 1.391115 2.470906 3.709600 4.234442 4.634427 18 H 2.169467 3.433664 4.600846 4.932562 4.937759 19 H 2.156035 2.704686 4.055375 4.871069 5.579321 11 12 13 14 15 11 H 0.000000 12 H 2.491020 0.000000 13 H 4.306730 2.466580 0.000000 14 C 4.623655 5.310145 4.608393 0.000000 15 H 5.562312 5.922562 4.783383 1.085368 0.000000 16 H 4.920475 6.009409 5.570256 1.086087 1.819890 17 C 2.679177 4.605129 5.320311 2.849927 3.916797 18 H 3.688646 5.549000 6.013164 2.697612 3.732467 19 H 2.456830 4.771324 5.932278 3.931208 4.992818 16 17 18 19 16 H 0.000000 17 C 2.675201 0.000000 18 H 2.119513 1.086165 0.000000 19 H 3.707011 1.083270 1.788028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507626 0.6981152 0.5957406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2741379189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610717839209E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007486358 -0.004556155 0.007891391 2 8 0.000232328 0.001239723 0.000860742 3 8 0.010456406 0.004921819 0.009602340 4 6 -0.001680344 -0.000181723 0.000982306 5 6 0.000580397 -0.002606239 -0.002015163 6 6 0.001426208 0.001084063 -0.002070950 7 6 -0.000863701 0.000709534 0.001041195 8 6 0.000591997 0.001039242 0.000069167 9 6 0.000062849 -0.000963288 0.000376664 10 1 -0.000103025 -0.000032938 0.000045004 11 1 -0.000025099 0.000049287 0.000039422 12 1 -0.000035698 0.000000457 0.000016084 13 1 -0.000024876 0.000056100 0.000055666 14 6 -0.011140865 -0.003102929 -0.009042970 15 1 -0.000733032 -0.000277798 -0.000868954 16 1 0.000466074 0.000104762 0.000414281 17 6 -0.006859528 0.002703513 -0.007315546 18 1 0.000385260 -0.000323859 0.000333362 19 1 -0.000221709 0.000136428 -0.000414040 ------------------------------------------------------------------- Cartesian Forces: Max 0.011140865 RMS 0.003554906 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 = 0.000005501 at pt 68 Maximum DWI gradient std dev = 0.016214429 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.80755 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.915179 -0.177207 -0.563957 2 8 0 -3.205264 -0.642303 -0.145031 3 8 0 -1.360153 1.207226 -0.486348 4 6 0 2.167186 1.196772 -0.120268 5 6 0 0.932526 0.801281 0.518946 6 6 0 0.637531 -0.598685 0.651674 7 6 0 1.608617 -1.549754 0.148894 8 6 0 2.768882 -1.132555 -0.431418 9 6 0 3.057673 0.268259 -0.571581 10 1 0 2.366259 2.263518 -0.225876 11 1 0 1.382762 -2.609215 0.258717 12 1 0 3.503274 -1.847744 -0.802983 13 1 0 3.993287 0.558871 -1.043506 14 6 0 -0.065597 1.744854 0.807019 15 1 0 0.045379 2.780578 0.499499 16 1 0 -0.803041 1.593157 1.590821 17 6 0 -0.627911 -1.025463 1.071004 18 1 0 -1.180656 -0.484759 1.834216 19 1 0 -0.864513 -2.082446 1.102423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.433921 0.000000 3 O 1.493564 2.634709 0.000000 4 C 4.330171 5.678558 3.546300 0.000000 5 C 3.199929 4.432393 2.536097 1.445473 0.000000 6 C 2.858624 3.924756 2.923551 2.481815 1.436852 7 C 3.848270 4.907475 4.100984 2.815645 2.474147 8 C 4.782331 6.001065 4.746212 2.425824 2.831099 9 C 4.992771 6.343142 4.517313 1.363374 2.447368 10 H 4.939854 6.284282 3.881977 1.090289 2.179103 11 H 4.179458 5.008166 4.758563 3.904419 3.449915 12 H 5.675162 6.847661 5.752045 3.394158 3.920914 13 H 5.973420 7.353177 5.421264 2.143346 3.445036 14 C 2.999141 4.057391 1.907280 2.479027 1.403412 15 H 3.704486 4.764264 2.328701 2.719305 2.169107 16 H 3.002350 3.712295 2.184936 3.450680 2.188190 17 C 2.247153 2.875465 2.818941 3.764310 2.465102 18 H 2.526924 2.835714 2.877507 4.225588 2.801673 19 H 2.740557 3.018156 3.686705 4.630274 3.447561 6 7 8 9 10 6 C 0.000000 7 C 1.449251 0.000000 8 C 2.449646 1.362730 0.000000 9 C 2.846934 2.433931 1.437124 0.000000 10 H 3.456994 3.905832 3.426028 2.139773 0.000000 11 H 2.179912 1.088820 2.139659 3.431411 4.994560 12 H 3.447993 2.141166 1.090360 2.174758 4.304455 13 H 3.933786 3.399231 2.175946 1.087447 2.494305 14 C 2.451672 3.753740 4.224628 3.719636 2.692547 15 H 3.434126 4.617187 4.857643 4.066065 2.485962 16 H 2.785932 4.215820 4.927230 4.619140 3.714060 17 C 1.399757 2.475324 3.715770 4.237374 4.632964 18 H 2.171908 3.428493 4.599085 4.931361 4.937369 19 H 2.158901 2.703581 4.056664 4.869461 5.575811 11 12 13 14 15 11 H 0.000000 12 H 2.490706 0.000000 13 H 4.306669 2.467744 0.000000 14 C 4.621287 5.313728 4.615792 0.000000 15 H 5.558457 5.922403 4.785690 1.086098 0.000000 16 H 4.920585 6.009529 5.569038 1.086821 1.822298 17 C 2.685309 4.610278 5.323227 2.839109 3.907159 18 H 3.683289 5.545425 6.011666 2.696231 3.734576 19 H 2.457554 4.771082 5.931255 3.920937 4.984017 16 17 18 19 16 H 0.000000 17 C 2.675453 0.000000 18 H 2.125927 1.086452 0.000000 19 H 3.708418 1.083595 1.785517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623097 0.7001851 0.5967540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5385694132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 -0.000012 -0.000018 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) = -0.852414657726E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.010986157 -0.007594396 0.011621324 2 8 0.000102855 0.001618775 0.001370887 3 8 0.016348595 0.008544693 0.014797649 4 6 -0.002480168 -0.000269584 0.001656943 5 6 0.001054280 -0.003864991 -0.003121107 6 6 0.002309616 0.001481183 -0.003215768 7 6 -0.001323706 0.001102971 0.001653876 8 6 0.000996801 0.001633789 0.000042833 9 6 0.000151776 -0.001614155 0.000546930 10 1 -0.000150420 -0.000053019 0.000063886 11 1 -0.000040288 0.000075513 0.000046791 12 1 -0.000063335 -0.000006422 0.000008731 13 1 -0.000044307 0.000086329 0.000062467 14 6 -0.017363910 -0.004867493 -0.014075392 15 1 -0.001038098 -0.000401231 -0.001224079 16 1 0.000708730 0.000194769 0.000707729 17 6 -0.010462986 0.004223170 -0.010962337 18 1 0.000615439 -0.000493668 0.000601781 19 1 -0.000307029 0.000203766 -0.000583144 ------------------------------------------------------------------- Cartesian Forces: Max 0.017363910 RMS 0.005490362 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 = 0.000003982 at pt 69 Maximum DWI gradient std dev = 0.008373362 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.07677 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.910799 -0.180392 -0.559328 2 8 0 -3.205277 -0.641083 -0.143898 3 8 0 -1.346801 1.214506 -0.474326 4 6 0 2.164570 1.196482 -0.118421 5 6 0 0.933719 0.797098 0.515551 6 6 0 0.640083 -0.597108 0.648172 7 6 0 1.607220 -1.548572 0.150689 8 6 0 2.769977 -1.130773 -0.431384 9 6 0 3.057854 0.266466 -0.570995 10 1 0 2.364413 2.262857 -0.225102 11 1 0 1.382265 -2.608251 0.259237 12 1 0 3.502457 -1.847920 -0.802970 13 1 0 3.992635 0.559979 -1.042796 14 6 0 -0.084372 1.739587 0.791595 15 1 0 0.032506 2.775595 0.484237 16 1 0 -0.795451 1.595525 1.601914 17 6 0 -0.639144 -1.020931 1.059221 18 1 0 -1.173172 -0.490573 1.843304 19 1 0 -0.868288 -2.079854 1.095216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435442 0.000000 3 O 1.507003 2.646947 0.000000 4 C 4.324212 5.675611 3.529408 0.000000 5 C 3.194077 4.431087 2.520884 1.440980 0.000000 6 C 2.852842 3.926335 2.913702 2.475619 1.430951 7 C 3.840898 4.906164 4.092858 2.813962 2.467569 8 C 4.777997 6.002176 4.738148 2.424990 2.825813 9 C 4.988720 6.342939 4.506563 1.366641 2.444198 10 H 4.935444 6.281792 3.864488 1.090172 2.178050 11 H 4.172388 5.007775 4.753881 3.902642 3.444313 12 H 5.669511 6.847228 5.744717 3.395134 3.915742 13 H 5.969290 7.352585 5.409357 2.145093 3.441168 14 C 2.974414 4.035193 1.863328 2.486129 1.414565 15 H 3.688267 4.748840 2.293104 2.720752 2.174308 16 H 3.011452 3.722572 2.181728 3.446813 2.192647 17 C 2.223356 2.859514 2.801736 3.763585 2.464691 18 H 2.532379 2.846239 2.882508 4.223156 2.803572 19 H 2.726225 3.011144 3.680387 4.626610 3.443848 6 7 8 9 10 6 C 0.000000 7 C 1.445035 0.000000 8 C 2.446771 1.365785 0.000000 9 C 2.842137 2.433008 1.433402 0.000000 10 H 3.451858 3.904043 3.423998 2.141513 0.000000 11 H 2.178715 1.088717 2.141411 3.429414 4.992684 12 H 3.444348 2.142662 1.090368 2.173042 4.304366 13 H 3.929100 3.400088 2.174249 1.087457 2.493897 14 C 2.450622 3.752897 4.228706 3.728313 2.702598 15 H 3.430911 4.614044 4.857141 4.069640 2.490754 16 H 2.788911 4.214764 4.927401 4.619079 3.710534 17 C 1.408903 2.479917 3.722375 4.240612 4.631857 18 H 2.174301 3.422702 4.597009 4.929861 4.937023 19 H 2.161843 2.702320 4.058107 4.867860 5.572498 11 12 13 14 15 11 H 0.000000 12 H 2.490301 0.000000 13 H 4.306623 2.468962 0.000000 14 C 4.619321 5.317724 4.623684 0.000000 15 H 5.555022 5.922361 4.787839 1.086941 0.000000 16 H 4.921073 6.009393 5.567101 1.087660 1.824083 17 C 2.691775 4.615683 5.326455 2.828401 3.898118 18 H 3.677512 5.541360 6.009892 2.695402 3.737456 19 H 2.458263 4.770778 5.930294 3.910861 4.975952 16 17 18 19 16 H 0.000000 17 C 2.676713 0.000000 18 H 2.133717 1.086854 0.000000 19 H 3.710857 1.084030 1.782808 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731691 0.7021429 0.5976700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7856538976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120281694296E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.014532326 -0.011176873 0.015418093 2 8 -0.000091248 0.001985217 0.001933494 3 8 0.022645390 0.012885303 0.020329005 4 6 -0.003293795 -0.000305768 0.002438358 5 6 0.001581192 -0.004979199 -0.004378636 6 6 0.003213135 0.001655389 -0.004486640 7 6 -0.001829211 0.001482873 0.002336121 8 6 0.001484028 0.002272024 0.000005399 9 6 0.000269375 -0.002360501 0.000735169 10 1 -0.000196156 -0.000071558 0.000079115 11 1 -0.000051780 0.000097630 0.000047944 12 1 -0.000094838 -0.000016714 -0.000003484 13 1 -0.000068902 0.000119343 0.000061195 14 6 -0.024053607 -0.006768582 -0.019461560 15 1 -0.001309411 -0.000513075 -0.001525741 16 1 0.000991738 0.000325372 0.000980714 17 6 -0.014197278 0.005782943 -0.014617237 18 1 0.000867715 -0.000682665 0.000868389 19 1 -0.000398672 0.000268842 -0.000759698 ------------------------------------------------------------------- Cartesian Forces: Max 0.024053607 RMS 0.007557701 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 = 0.000001692 at pt 25 Maximum DWI gradient std dev = 0.005515284 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.34602 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.906555 -0.183783 -0.554829 2 8 0 -3.205383 -0.639954 -0.142741 3 8 0 -1.333394 1.222395 -0.462311 4 6 0 2.162011 1.196268 -0.116451 5 6 0 0.935003 0.793218 0.512051 6 6 0 0.642641 -0.595878 0.644594 7 6 0 1.605785 -1.547430 0.152543 8 6 0 2.771174 -1.128972 -0.431386 9 6 0 3.058083 0.264564 -0.570413 10 1 0 2.362662 2.262233 -0.224405 11 1 0 1.381830 -2.607382 0.259621 12 1 0 3.501580 -1.848146 -0.803069 13 1 0 3.991927 0.561096 -1.042290 14 6 0 -0.103311 1.734272 0.776137 15 1 0 0.020683 2.770976 0.470457 16 1 0 -0.787146 1.598578 1.612259 17 6 0 -0.650245 -1.016445 1.047819 18 1 0 -1.165375 -0.496614 1.852133 19 1 0 -0.871976 -2.077370 1.088219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436963 0.000000 3 O 1.521318 2.659852 0.000000 4 C 4.318558 5.672859 3.512571 0.000000 5 C 3.188607 4.430071 2.505832 1.436319 0.000000 6 C 2.847251 3.927993 2.904491 2.469709 1.425704 7 C 3.833593 4.904900 4.085186 2.812405 2.461266 8 C 4.773863 6.003473 4.730472 2.424254 2.820711 9 C 4.984866 6.342875 4.496020 1.370072 2.441039 10 H 4.931368 6.279529 3.846907 1.090045 2.176829 11 H 4.165410 5.007514 4.749823 3.901008 3.439107 12 H 5.663890 6.846833 5.737710 3.396225 3.910711 13 H 5.965279 7.352074 5.397475 2.146908 3.437243 14 C 2.949931 4.012996 1.819031 2.493560 1.425979 15 H 3.673698 4.734761 2.258691 2.722031 2.179275 16 H 3.020953 3.733486 2.178013 3.442066 2.196557 17 C 2.200028 2.843925 2.785603 3.763032 2.464739 18 H 2.537849 2.856869 2.887884 4.220506 2.805544 19 H 2.712127 3.004366 3.674982 4.623095 3.440555 6 7 8 9 10 6 C 0.000000 7 C 1.440560 0.000000 8 C 2.443885 1.369018 0.000000 9 C 2.837422 2.432110 1.429542 0.000000 10 H 3.447091 3.902369 3.421988 2.143365 0.000000 11 H 2.177328 1.088632 2.143236 3.427369 4.990939 12 H 3.440558 2.144216 1.090345 2.171258 4.304324 13 H 3.924524 3.401056 2.172504 1.087503 2.493454 14 C 2.450172 3.752258 4.233076 3.737331 2.713088 15 H 3.428245 4.611101 4.856760 4.073243 2.495300 16 H 2.792186 4.213580 4.927236 4.618380 3.706085 17 C 1.418105 2.484580 3.729185 4.243979 4.630971 18 H 2.176448 3.416453 4.594644 4.928055 4.936628 19 H 2.164644 2.701041 4.059704 4.866321 5.569382 11 12 13 14 15 11 H 0.000000 12 H 2.489797 0.000000 13 H 4.306603 2.470245 0.000000 14 C 4.617617 5.321921 4.631845 0.000000 15 H 5.551929 5.922399 4.789860 1.087920 0.000000 16 H 4.921808 6.008901 5.564400 1.088644 1.825053 17 C 2.698457 4.621165 5.329818 2.817692 3.889479 18 H 3.671470 5.536895 6.007845 2.694921 3.740710 19 H 2.459091 4.770483 5.929428 3.900878 4.968393 16 17 18 19 16 H 0.000000 17 C 2.678745 0.000000 18 H 2.142528 1.087430 0.000000 19 H 3.714082 1.084601 1.780010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835048 0.7040326 0.5985128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0233380078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 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) = -0.166047549686E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.017858284 -0.014740273 0.018938815 2 8 -0.000264410 0.002379513 0.002474043 3 8 0.028369726 0.017213493 0.025471094 4 6 -0.003969233 -0.000281826 0.003187079 5 6 0.001886180 -0.005607174 -0.005635709 6 6 0.003788221 0.001472736 -0.005701250 7 6 -0.002265289 0.001761911 0.002965112 8 6 0.001955084 0.002808191 -0.000001652 9 6 0.000382101 -0.003022011 0.000945920 10 1 -0.000233749 -0.000083801 0.000091279 11 1 -0.000054219 0.000109979 0.000045502 12 1 -0.000124063 -0.000029084 -0.000015858 13 1 -0.000095296 0.000151726 0.000055891 14 6 -0.030131081 -0.008641645 -0.024486737 15 1 -0.001518882 -0.000601353 -0.001742431 16 1 0.001257214 0.000468741 0.001144245 17 6 -0.017420726 0.007165502 -0.017837477 18 1 0.001083769 -0.000852566 0.001050454 19 1 -0.000503631 0.000327940 -0.000948318 ------------------------------------------------------------------- Cartesian Forces: Max 0.030131081 RMS 0.009464349 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 = 0.000004948 at pt 27 Maximum DWI gradient std dev = 0.004459522 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.61527 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.902332 -0.187346 -0.550361 2 8 0 -3.205526 -0.638826 -0.141556 3 8 0 -1.319980 1.230746 -0.450239 4 6 0 2.159537 1.196124 -0.114403 5 6 0 0.936157 0.789790 0.508426 6 6 0 0.644974 -0.595064 0.640946 7 6 0 1.604362 -1.546355 0.154421 8 6 0 2.772428 -1.127208 -0.431377 9 6 0 3.058333 0.262644 -0.569799 10 1 0 2.360982 2.261662 -0.223746 11 1 0 1.381490 -2.606623 0.259923 12 1 0 3.500667 -1.848414 -0.803222 13 1 0 3.991169 0.562239 -1.041909 14 6 0 -0.122279 1.728804 0.760572 15 1 0 0.009642 2.766602 0.457827 16 1 0 -0.778449 1.602129 1.621426 17 6 0 -0.661136 -1.011990 1.036642 18 1 0 -1.157584 -0.502721 1.860267 19 1 0 -0.875832 -2.074929 1.081037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438496 0.000000 3 O 1.536275 2.673175 0.000000 4 C 4.313099 5.670244 3.495858 0.000000 5 C 3.183213 4.429103 2.490710 1.431671 0.000000 6 C 2.841516 3.929449 2.895740 2.464307 1.421327 7 C 3.826294 4.903696 4.077951 2.810992 2.455482 8 C 4.769788 6.004868 4.723146 2.423630 2.816026 9 C 4.981070 6.342867 4.485660 1.373538 2.438049 10 H 4.927490 6.277387 3.829304 1.089911 2.175456 11 H 4.158479 5.007407 4.746333 3.899534 3.434487 12 H 5.658223 6.846454 5.731009 3.397398 3.906053 13 H 5.961279 7.351572 5.385655 2.148710 3.433426 14 C 2.925536 3.990728 1.774433 2.501202 1.437223 15 H 3.660313 4.721599 2.225159 2.723214 2.183752 16 H 3.030180 3.744420 2.173241 3.436525 2.199668 17 C 2.176966 2.828660 2.770335 3.762561 2.465110 18 H 2.542683 2.867034 2.893046 4.217663 2.807456 19 H 2.697801 2.997432 3.670090 4.619775 3.437703 6 7 8 9 10 6 C 0.000000 7 C 1.435997 0.000000 8 C 2.441130 1.372305 0.000000 9 C 2.832997 2.431256 1.425689 0.000000 10 H 3.442856 3.900830 3.420064 2.145256 0.000000 11 H 2.175777 1.088563 2.145058 3.425337 4.989342 12 H 3.436785 2.145762 1.090293 2.169495 4.304346 13 H 3.920252 3.402091 2.170786 1.087579 2.492977 14 C 2.450173 3.751716 4.237555 3.746439 2.723858 15 H 3.426073 4.608339 4.856483 4.076805 2.499661 16 H 2.795556 4.212226 4.926663 4.616989 3.700766 17 C 1.426999 2.489245 3.736003 4.247328 4.630180 18 H 2.178184 3.409901 4.592016 4.925948 4.936114 19 H 2.167148 2.699883 4.061449 4.864890 5.566456 11 12 13 14 15 11 H 0.000000 12 H 2.489191 0.000000 13 H 4.306609 2.471601 0.000000 14 C 4.616048 5.326132 4.640072 0.000000 15 H 5.549115 5.922488 4.791761 1.089074 0.000000 16 H 4.922665 6.007995 5.560934 1.089805 1.825115 17 C 2.705267 4.626588 5.333153 2.806872 3.881072 18 H 3.665297 5.532121 6.005532 2.694603 3.744025 19 H 2.460169 4.770271 5.928681 3.890876 4.961136 16 17 18 19 16 H 0.000000 17 C 2.681297 0.000000 18 H 2.152018 1.088197 0.000000 19 H 3.717830 1.085313 1.777195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934941 0.7058958 0.5993067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2590941195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -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) = -0.220872034899E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.020779043 -0.017790422 0.021949163 2 8 -0.000337510 0.002835064 0.002931188 3 8 0.032679565 0.020841748 0.029572713 4 6 -0.004400445 -0.000210435 0.003781249 5 6 0.001769987 -0.005620121 -0.006752904 6 6 0.003811806 0.000961709 -0.006719811 7 6 -0.002538258 0.001881701 0.003436468 8 6 0.002318727 0.003133114 0.000056620 9 6 0.000459986 -0.003449461 0.001180850 10 1 -0.000258939 -0.000087464 0.000102795 11 1 -0.000045072 0.000110011 0.000043664 12 1 -0.000145642 -0.000041432 -0.000023594 13 1 -0.000119547 0.000180223 0.000051829 14 6 -0.034687010 -0.010300714 -0.028517738 15 1 -0.001646952 -0.000658770 -0.001859703 16 1 0.001451688 0.000594177 0.001152435 17 6 -0.019688492 0.008217151 -0.020343141 18 1 0.001218636 -0.000973844 0.001101506 19 1 -0.000621570 0.000377764 -0.001143588 ------------------------------------------------------------------- Cartesian Forces: Max 0.034687010 RMS 0.010967570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006890 at pt 28 Maximum DWI gradient std dev = 0.003719972 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.88453 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.898024 -0.191062 -0.545827 2 8 0 -3.205653 -0.637622 -0.140337 3 8 0 -1.306633 1.239441 -0.438088 4 6 0 2.157162 1.196042 -0.112311 5 6 0 0.937011 0.786870 0.504650 6 6 0 0.646921 -0.594673 0.637210 7 6 0 1.602991 -1.545374 0.156300 8 6 0 2.773705 -1.125522 -0.431320 9 6 0 3.058585 0.260774 -0.569121 10 1 0 2.359358 2.261151 -0.223078 11 1 0 1.381275 -2.605985 0.260194 12 1 0 3.499744 -1.848718 -0.803382 13 1 0 3.990364 0.563425 -1.041583 14 6 0 -0.141152 1.723128 0.744874 15 1 0 -0.000769 2.762406 0.446113 16 1 0 -0.769642 1.606014 1.629131 17 6 0 -0.671791 -1.007550 1.025534 18 1 0 -1.150041 -0.508786 1.867405 19 1 0 -0.880046 -2.072478 1.073390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440046 0.000000 3 O 1.551673 2.686689 0.000000 4 C 4.307729 5.667706 3.479353 0.000000 5 C 3.177621 4.427962 2.475381 1.427177 0.000000 6 C 2.835352 3.930490 2.887319 2.459526 1.417880 7 C 3.818933 4.902557 4.071167 2.809736 2.450355 8 C 4.765645 6.006283 4.716169 2.423128 2.811890 9 C 4.977216 6.342843 4.475499 1.376940 2.435332 10 H 4.923700 6.275275 3.811773 1.089775 2.173975 11 H 4.151545 5.007473 4.743390 3.898226 3.430538 12 H 5.652438 6.846074 5.724633 3.398627 3.901906 13 H 5.957192 7.351014 5.373954 2.150436 3.429829 14 C 2.901143 3.968363 1.729653 2.508951 1.448006 15 H 3.647807 4.709076 2.192377 2.724336 2.187602 16 H 3.038613 3.754872 2.167056 3.430289 2.201844 17 C 2.153944 2.813638 2.755754 3.762112 2.465666 18 H 2.546392 2.876311 2.897605 4.214653 2.809201 19 H 2.682884 2.990049 3.665426 4.616681 3.435263 6 7 8 9 10 6 C 0.000000 7 C 1.431495 0.000000 8 C 2.438599 1.375552 0.000000 9 C 2.828984 2.430465 1.421957 0.000000 10 H 3.439225 3.899442 3.418275 2.147131 0.000000 11 H 2.174119 1.088507 2.146817 3.423367 4.987907 12 H 3.433152 2.147249 1.090218 2.167823 4.304446 13 H 3.916394 3.403160 2.169152 1.087671 2.492469 14 C 2.450480 3.751208 4.242008 3.755447 2.734767 15 H 3.424325 4.605758 4.856293 4.080259 2.503852 16 H 2.798853 4.210684 4.925652 4.614901 3.694662 17 C 1.435362 2.493884 3.742697 4.250562 4.629396 18 H 2.179410 3.403172 4.589148 4.923557 4.935438 19 H 2.169283 2.698956 4.063345 4.863612 5.563713 11 12 13 14 15 11 H 0.000000 12 H 2.488485 0.000000 13 H 4.306637 2.473031 0.000000 14 C 4.614534 5.330226 4.648200 0.000000 15 H 5.546552 5.922609 4.793527 1.090443 0.000000 16 H 4.923552 6.006659 5.556740 1.091158 1.824265 17 C 2.712161 4.631868 5.336349 2.795881 3.872799 18 H 3.659089 5.527117 6.002966 2.694322 3.747211 19 H 2.461603 4.770210 5.928067 3.880787 4.954060 16 17 18 19 16 H 0.000000 17 C 2.684142 0.000000 18 H 2.161910 1.089144 0.000000 19 H 3.721873 1.086154 1.774398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032909 0.7077665 0.6000718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4987819222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 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) = -0.282061860050E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.023196510 -0.020066767 0.024338733 2 8 -0.000266168 0.003363628 0.003276008 3 8 0.035063105 0.023336714 0.032190647 4 6 -0.004565627 -0.000113018 0.004159803 5 6 0.001205612 -0.005127013 -0.007653457 6 6 0.003274708 0.000273248 -0.007493941 7 6 -0.002617520 0.001830159 0.003701943 8 6 0.002528112 0.003214477 0.000194485 9 6 0.000488352 -0.003583522 0.001436743 10 1 -0.000270449 -0.000083041 0.000116424 11 1 -0.000025017 0.000098424 0.000046242 12 1 -0.000156324 -0.000051581 -0.000023412 13 1 -0.000138538 0.000202540 0.000053356 14 6 -0.037214728 -0.011541924 -0.031124528 15 1 -0.001683367 -0.000680042 -0.001877963 16 1 0.001545779 0.000680399 0.001015364 17 6 -0.020875460 0.008868205 -0.022047540 18 1 0.001255475 -0.001035533 0.001022505 19 1 -0.000744454 0.000414645 -0.001331410 ------------------------------------------------------------------- Cartesian Forces: Max 0.037214728 RMS 0.011933485 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 = 0.000007636 at pt 19 Maximum DWI gradient std dev = 0.003119639 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.15379 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.893532 -0.194939 -0.541136 2 8 0 -3.205719 -0.636267 -0.139072 3 8 0 -1.293458 1.248389 -0.425882 4 6 0 2.154887 1.196014 -0.110194 5 6 0 0.937443 0.784443 0.500676 6 6 0 0.648380 -0.594666 0.633338 7 6 0 1.601695 -1.544504 0.158164 8 6 0 2.774981 -1.123938 -0.431178 9 6 0 3.058825 0.259004 -0.568345 10 1 0 2.357782 2.260708 -0.222350 11 1 0 1.381212 -2.605476 0.260488 12 1 0 3.498835 -1.849051 -0.803503 13 1 0 3.989514 0.564663 -1.041244 14 6 0 -0.159800 1.717253 0.729069 15 1 0 -0.010602 2.758383 0.435163 16 1 0 -0.760947 1.610100 1.635234 17 6 0 -0.682243 -1.003107 1.014331 18 1 0 -1.142917 -0.514759 1.873363 19 1 0 -0.884763 -2.069980 1.065067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441617 0.000000 3 O 1.567345 2.700173 0.000000 4 C 4.302343 5.665172 3.463161 0.000000 5 C 3.171589 4.426453 2.459812 1.422927 0.000000 6 C 2.828513 3.930957 2.879154 2.455389 1.415308 7 C 3.811424 4.901476 4.064883 2.808643 2.445923 8 C 4.761317 6.007655 4.709582 2.422751 2.808348 9 C 4.973193 6.342736 4.465596 1.380215 2.432932 10 H 4.919908 6.273113 3.794439 1.089642 2.172439 11 H 4.144543 5.007730 4.741017 3.897089 3.427269 12 H 5.646463 6.845681 5.718637 3.399896 3.898321 13 H 5.952926 7.350341 5.362456 2.152049 3.426508 14 C 2.876756 3.945928 1.684911 2.516709 1.458163 15 H 3.636028 4.697038 2.160370 2.725391 2.190781 16 H 3.045898 3.764470 2.159305 3.423459 2.203057 17 C 2.130688 2.798721 2.741721 3.761648 2.466285 18 H 2.548629 2.884408 2.901359 4.211502 2.810710 19 H 2.667074 2.981999 3.660811 4.613830 3.433177 6 7 8 9 10 6 C 0.000000 7 C 1.427163 0.000000 8 C 2.436341 1.378696 0.000000 9 C 2.825428 2.429751 1.418419 0.000000 10 H 3.436193 3.898218 3.416650 2.148952 0.000000 11 H 2.172422 1.088459 2.148476 3.421491 4.986639 12 H 3.429737 2.148650 1.090128 2.166289 4.304633 13 H 3.912984 3.404240 2.167636 1.087769 2.491928 14 C 2.450977 3.750714 4.246349 3.764216 2.745680 15 H 3.422933 4.603376 4.856176 4.083541 2.507837 16 H 2.801961 4.208959 4.924207 4.612145 3.687870 17 C 1.443100 2.498501 3.749200 4.253632 4.628566 18 H 2.180089 3.396347 4.586059 4.920903 4.934585 19 H 2.171053 2.698346 4.065400 4.862520 5.561152 11 12 13 14 15 11 H 0.000000 12 H 2.487686 0.000000 13 H 4.306684 2.474531 0.000000 14 C 4.613055 5.334127 4.656101 0.000000 15 H 5.544244 5.922744 4.795113 1.092059 0.000000 16 H 4.924414 6.004907 5.551878 1.092701 1.822565 17 C 2.719139 4.636978 5.339345 2.784723 3.864628 18 H 3.652902 5.521939 6.000161 2.694032 3.750202 19 H 2.463483 4.770356 5.927603 3.870608 4.947124 16 17 18 19 16 H 0.000000 17 C 2.687111 0.000000 18 H 2.172011 1.090247 0.000000 19 H 3.726045 1.087109 1.771637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130206 0.7096729 0.6008243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7465994354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -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) = -0.346471645497E-01 A.U. after 17 cycles NFock= 16 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=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.025062274 -0.021519666 0.026063676 2 8 -0.000042772 0.003957584 0.003509374 3 8 0.035288748 0.024511497 0.033064441 4 6 -0.004503446 -0.000010163 0.004315830 5 6 0.000301766 -0.004347007 -0.008316882 6 6 0.002309850 -0.000422946 -0.008044657 7 6 -0.002525902 0.001630408 0.003762171 8 6 0.002578162 0.003079448 0.000408753 9 6 0.000466229 -0.003441508 0.001706808 10 1 -0.000269161 -0.000072610 0.000134340 11 1 0.000003088 0.000077926 0.000055763 12 1 -0.000154970 -0.000057727 -0.000013549 13 1 -0.000150335 0.000217404 0.000063156 14 6 -0.037537815 -0.012162113 -0.032050127 15 1 -0.001625710 -0.000660833 -0.001805635 16 1 0.001535774 0.000718826 0.000779573 17 6 -0.021076816 0.009108279 -0.022981567 18 1 0.001200813 -0.001042000 0.000843635 19 1 -0.000859777 0.000435203 -0.001495104 ------------------------------------------------------------------- Cartesian Forces: Max 0.037537815 RMS 0.012315750 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 = 0.000007775 at pt 29 Maximum DWI gradient std dev = 0.002780055 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.42305 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.888745 -0.199014 -0.536186 2 8 0 -3.205675 -0.634682 -0.137738 3 8 0 -1.280604 1.257525 -0.413689 4 6 0 2.152690 1.196034 -0.108052 5 6 0 0.937367 0.782447 0.496433 6 6 0 0.649278 -0.594992 0.629242 7 6 0 1.600478 -1.543763 0.160011 8 6 0 2.776246 -1.122467 -0.430912 9 6 0 3.059042 0.257366 -0.567433 10 1 0 2.356243 2.260336 -0.221498 11 1 0 1.381327 -2.605107 0.260863 12 1 0 3.497967 -1.849403 -0.803532 13 1 0 3.988622 0.565968 -1.040822 14 6 0 -0.178067 1.711248 0.713245 15 1 0 -0.019830 2.754572 0.424894 16 1 0 -0.752522 1.614292 1.639714 17 6 0 -0.692580 -0.998640 1.002842 18 1 0 -1.136330 -0.520649 1.878032 19 1 0 -0.890110 -2.067416 1.055876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443216 0.000000 3 O 1.583145 2.713392 0.000000 4 C 4.296820 5.662551 3.447420 0.000000 5 C 3.164882 4.424390 2.444058 1.418967 0.000000 6 C 2.820741 3.930711 2.871231 2.451862 1.413496 7 C 3.803646 4.900427 4.059185 2.807718 2.442161 8 C 4.756678 6.008931 4.703477 2.422500 2.805378 9 C 4.968889 6.342481 4.456062 1.383331 2.430849 10 H 4.916030 6.270811 3.777463 1.089515 2.170896 11 H 4.137383 5.008198 4.739286 3.896123 3.424634 12 H 5.640206 6.845264 5.713119 3.401198 3.895282 13 H 5.948387 7.349492 5.351289 2.153530 3.423475 14 C 2.852473 3.923515 1.640559 2.524362 1.467608 15 H 3.624940 4.685425 2.129301 2.726337 2.193312 16 H 3.051824 3.772954 2.150028 3.416121 2.203357 17 C 2.106851 2.783709 2.728116 3.761149 2.466870 18 H 2.549123 2.891111 2.904257 4.208228 2.811956 19 H 2.650068 2.973093 3.656138 4.611233 3.431380 6 7 8 9 10 6 C 0.000000 7 C 1.423069 0.000000 8 C 2.434368 1.381705 0.000000 9 C 2.822323 2.429125 1.415115 0.000000 10 H 3.433713 3.897165 3.415203 2.150695 0.000000 11 H 2.170751 1.088416 2.150017 3.419730 4.985546 12 H 3.426576 2.149952 1.090029 2.164918 4.304910 13 H 3.910008 3.405319 2.166255 1.087866 2.491352 14 C 2.451591 3.750252 4.250530 3.772637 2.756441 15 H 3.421847 4.601222 4.856117 4.086588 2.511536 16 H 2.804823 4.207071 4.922352 4.608771 3.680476 17 C 1.450204 2.503126 3.755494 4.256523 4.627662 18 H 2.180229 3.389466 4.582756 4.918003 4.933556 19 H 2.172502 2.698114 4.067633 4.861641 5.558771 11 12 13 14 15 11 H 0.000000 12 H 2.486803 0.000000 13 H 4.306749 2.476099 0.000000 14 C 4.611646 5.337797 4.663660 0.000000 15 H 5.542229 5.922880 4.796457 1.093942 0.000000 16 H 4.925228 6.002774 5.546414 1.094415 1.820128 17 C 2.726236 4.641926 5.342118 2.773461 3.856581 18 H 3.646752 5.516619 5.997131 2.693764 3.753033 19 H 2.465884 4.770760 5.927300 3.860402 4.940354 16 17 18 19 16 H 0.000000 17 C 2.690095 0.000000 18 H 2.182219 1.091488 0.000000 19 H 3.730251 1.088170 1.768913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227854 0.7116415 0.6015774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0054160531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410866448394E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.026338412 -0.022214823 0.027086716 2 8 0.000315689 0.004598919 0.003650127 3 8 0.033283599 0.024330784 0.032045790 4 6 -0.004271777 0.000081324 0.004268986 5 6 -0.000775922 -0.003491705 -0.008748416 6 6 0.001090731 -0.001002668 -0.008420392 7 6 -0.002310313 0.001321517 0.003641266 8 6 0.002485732 0.002780776 0.000688336 9 6 0.000399784 -0.003078492 0.001982630 10 1 -0.000256798 -0.000058542 0.000157979 11 1 0.000035440 0.000051824 0.000073540 12 1 -0.000141639 -0.000058630 0.000007012 13 1 -0.000153881 0.000224195 0.000082661 14 6 -0.035653484 -0.011980309 -0.031141297 15 1 -0.001477386 -0.000598705 -0.001653702 16 1 0.001435335 0.000710460 0.000503772 17 6 -0.020462609 0.008953245 -0.023208993 18 1 0.001073165 -0.001005354 0.000603499 19 1 -0.000954078 0.000436183 -0.001619517 ------------------------------------------------------------------- Cartesian Forces: Max 0.035653484 RMS 0.012114918 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= -0.0011002699 Current lowest Hessian eigenvalue = 0.0002122134 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007736 at pt 29 Maximum DWI gradient std dev = 0.002569785 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.69230 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.883523 -0.203369 -0.530855 2 8 0 -3.205467 -0.632758 -0.136294 3 8 0 -1.268303 1.266804 -0.401642 4 6 0 2.150539 1.196097 -0.105874 5 6 0 0.936707 0.780796 0.491809 6 6 0 0.649544 -0.595601 0.624777 7 6 0 1.599336 -1.543164 0.161847 8 6 0 2.777494 -1.121110 -0.430472 9 6 0 3.059225 0.255879 -0.566331 10 1 0 2.354728 2.260035 -0.220434 11 1 0 1.381651 -2.604890 0.261396 12 1 0 3.497172 -1.849757 -0.803397 13 1 0 3.987694 0.567357 -1.040226 14 6 0 -0.195740 1.705257 0.697569 15 1 0 -0.028352 2.751059 0.415271 16 1 0 -0.744456 1.618535 1.642656 17 6 0 -0.702944 -0.994120 0.990817 18 1 0 -1.130359 -0.526524 1.881333 19 1 0 -0.896220 -2.064778 1.045587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444849 0.000000 3 O 1.598937 2.726050 0.000000 4 C 4.291010 5.659720 3.432340 0.000000 5 C 3.157233 4.421567 2.428277 1.415305 0.000000 6 C 2.811719 3.929596 2.863604 2.448881 1.412307 7 C 3.795417 4.899373 4.054231 2.806965 2.439005 8 C 4.751568 6.010062 4.698024 2.422371 2.802917 9 C 4.964164 6.342000 4.447087 1.386268 2.429049 10 H 4.911974 6.268261 3.761077 1.089395 2.169383 11 H 4.129930 5.008902 4.738342 3.895327 3.422562 12 H 5.633538 6.844814 5.708249 3.402526 3.892730 13 H 5.943456 7.348397 5.340648 2.154870 3.420703 14 C 2.828514 3.901295 1.597153 2.531757 1.476280 15 H 3.614618 4.674239 2.099486 2.727099 2.195252 16 H 3.056297 3.780153 2.139459 3.408344 2.202853 17 C 2.081956 2.768317 2.714839 3.760605 2.467345 18 H 2.547614 2.896235 2.906377 4.204843 2.812939 19 H 2.631498 2.963131 3.651350 4.608895 3.429808 6 7 8 9 10 6 C 0.000000 7 C 1.419255 0.000000 8 C 2.432669 1.384568 0.000000 9 C 2.819630 2.428595 1.412065 0.000000 10 H 3.431718 3.896291 3.413940 2.152348 0.000000 11 H 2.169162 1.088374 2.151432 3.418096 4.984629 12 H 3.423678 2.151157 1.089925 2.163724 4.305277 13 H 3.907422 3.406396 2.165018 1.087957 2.490742 14 C 2.452296 3.749872 4.254521 3.780600 2.766839 15 H 3.421048 4.599342 4.856104 4.089327 2.514815 16 H 2.807439 4.205056 4.920126 4.604828 3.672543 17 C 1.456718 2.507814 3.761600 4.259240 4.626663 18 H 2.179853 3.382517 4.579223 4.914857 4.932359 19 H 2.173695 2.698310 4.070066 4.860995 5.556571 11 12 13 14 15 11 H 0.000000 12 H 2.485848 0.000000 13 H 4.306835 2.477729 0.000000 14 C 4.610398 5.341219 4.670746 0.000000 15 H 5.540575 5.923004 4.797463 1.096090 0.000000 16 H 4.926005 6.000303 5.540404 1.096266 1.817110 17 C 2.733527 4.646751 5.344664 2.762225 3.848727 18 H 3.640603 5.511149 5.993876 2.693632 3.755837 19 H 2.468881 4.771464 5.927172 3.850319 4.933841 16 17 18 19 16 H 0.000000 17 C 2.693062 0.000000 18 H 2.192525 1.092862 0.000000 19 H 3.734477 1.089341 1.766215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326724 0.7137019 0.6023431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2770106724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -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) = -0.472101012415E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.026969692 -0.022250551 0.027337365 2 8 0.000778466 0.005265235 0.003725418 3 8 0.029069279 0.022840967 0.029071011 4 6 -0.003920539 0.000148175 0.004043436 5 6 -0.001859164 -0.002711150 -0.008952912 6 6 -0.000225992 -0.001401424 -0.008667785 7 6 -0.002021510 0.000944730 0.003366831 8 6 0.002274292 0.002373217 0.001020842 9 6 0.000298322 -0.002558456 0.002254340 10 1 -0.000235007 -0.000042871 0.000188147 11 1 0.000068068 0.000023292 0.000099912 12 1 -0.000116797 -0.000053532 0.000039395 13 1 -0.000148317 0.000222465 0.000112656 14 6 -0.031647884 -0.010862563 -0.028323386 15 1 -0.001246500 -0.000493705 -0.001433626 16 1 0.001266841 0.000661855 0.000243396 17 6 -0.019183594 0.008419694 -0.022771491 18 1 0.000894408 -0.000939734 0.000338128 19 1 -0.001014062 0.000414356 -0.001691675 ------------------------------------------------------------------- Cartesian Forces: Max 0.031647884 RMS 0.011359236 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 = 0.000007639 at pt 29 Maximum DWI gradient std dev = 0.002595454 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.96152 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.877667 -0.208144 -0.524979 2 8 0 -3.205019 -0.630332 -0.134668 3 8 0 -1.256934 1.276189 -0.389975 4 6 0 2.148387 1.196195 -0.103639 5 6 0 0.935373 0.779386 0.486630 6 6 0 0.649073 -0.596458 0.619711 7 6 0 1.598247 -1.542729 0.163684 8 6 0 2.778726 -1.119862 -0.429777 9 6 0 3.059361 0.254563 -0.564953 10 1 0 2.353225 2.259808 -0.219021 11 1 0 1.382222 -2.604845 0.262198 12 1 0 3.496498 -1.850092 -0.802976 13 1 0 3.986740 0.568856 -1.039319 14 6 0 -0.212468 1.699533 0.682344 15 1 0 -0.035971 2.747999 0.406325 16 1 0 -0.736780 1.622809 1.644230 17 6 0 -0.713532 -0.989521 0.977917 18 1 0 -1.125077 -0.532532 1.883159 19 1 0 -0.903257 -2.062079 1.033880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446530 0.000000 3 O 1.614552 2.737707 0.000000 4 C 4.284717 5.656511 3.418274 0.000000 5 C 3.148295 4.417710 2.412770 1.411931 0.000000 6 C 2.800985 3.927373 2.856419 2.446381 1.411603 7 C 3.786470 4.898250 4.050296 2.806389 2.436373 8 C 4.745765 6.010985 4.693527 2.422357 2.800874 9 C 4.958824 6.341186 4.439002 1.389012 2.427466 10 H 4.907631 6.265310 3.745662 1.089287 2.167925 11 H 4.121978 5.009889 4.738449 3.894708 3.420974 12 H 5.626271 6.844325 5.704325 3.403871 3.890578 13 H 5.937974 7.346962 5.330862 2.156060 3.418140 14 C 2.805307 3.879580 1.555634 2.538652 1.484087 15 H 3.605267 4.663546 2.071489 2.727559 2.196678 16 H 3.059327 3.785939 2.128073 3.400182 2.201703 17 C 2.055348 2.752157 2.701824 3.760013 2.467647 18 H 2.543767 2.899543 2.907919 4.201360 2.813694 19 H 2.610860 2.951866 3.646434 4.606824 3.428406 6 7 8 9 10 6 C 0.000000 7 C 1.415741 0.000000 8 C 2.431214 1.387279 0.000000 9 C 2.817295 2.428174 1.409281 0.000000 10 H 3.430140 3.895606 3.412864 2.153904 0.000000 11 H 2.167705 1.088330 2.152725 3.416605 4.983901 12 H 3.421033 2.152269 1.089821 2.162711 4.305735 13 H 3.905170 3.407478 2.163933 1.088041 2.490096 14 C 2.453110 3.749661 4.258291 3.787948 2.776535 15 H 3.420556 4.597813 4.856123 4.091660 2.517468 16 H 2.809871 4.202976 4.917574 4.600356 3.664096 17 C 1.462704 2.512636 3.767554 4.261797 4.625559 18 H 2.178990 3.375439 4.575403 4.911445 4.931015 19 H 2.174698 2.698979 4.072722 4.860601 5.554561 11 12 13 14 15 11 H 0.000000 12 H 2.484836 0.000000 13 H 4.306952 2.479416 0.000000 14 C 4.609471 5.344384 4.677168 0.000000 15 H 5.539402 5.923106 4.797994 1.098462 0.000000 16 H 4.926789 5.997542 5.533886 1.098187 1.813724 17 C 2.741116 4.651507 5.346993 2.751261 3.841205 18 H 3.634356 5.505474 5.990376 2.693868 3.758865 19 H 2.472550 4.772507 5.927229 3.840637 4.927764 16 17 18 19 16 H 0.000000 17 C 2.696068 0.000000 18 H 2.203034 1.094382 0.000000 19 H 3.738803 1.090646 1.763518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427491 0.7158921 0.6031332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5617976135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 0.000002 -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) = -0.527282463426E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.026860387 -0.021702904 0.026682986 2 8 0.001305725 0.005930302 0.003765699 3 8 0.022805596 0.020162850 0.024221253 4 6 -0.003481649 0.000180404 0.003657078 5 6 -0.002799371 -0.002086482 -0.008919170 6 6 -0.001510527 -0.001601134 -0.008816518 7 6 -0.001706297 0.000538236 0.002959216 8 6 0.001967010 0.001904769 0.001394765 9 6 0.000174266 -0.001943888 0.002508855 10 1 -0.000204822 -0.000027201 0.000224853 11 1 0.000096964 -0.000004829 0.000134208 12 1 -0.000080760 -0.000042199 0.000085438 13 1 -0.000132397 0.000211481 0.000153706 14 6 -0.025732392 -0.008765118 -0.023661276 15 1 -0.000947450 -0.000351158 -0.001158106 16 1 0.001055816 0.000582585 0.000043051 17 6 -0.017330859 0.007507332 -0.021655505 18 1 0.000686589 -0.000858821 0.000078418 19 1 -0.001025829 0.000365775 -0.001698951 ------------------------------------------------------------------- Cartesian Forces: Max 0.026860387 RMS 0.010116891 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002957723 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 3.23065 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.870899 -0.213562 -0.518356 2 8 0 -3.204217 -0.627138 -0.132730 3 8 0 -1.247176 1.285625 -0.379106 4 6 0 2.146179 1.196318 -0.101322 5 6 0 0.933235 0.778100 0.480640 6 6 0 0.647677 -0.597544 0.613670 7 6 0 1.597178 -1.542495 0.165527 8 6 0 2.779942 -1.118722 -0.428691 9 6 0 3.059434 0.253449 -0.563166 10 1 0 2.351730 2.259662 -0.217033 11 1 0 1.383100 -2.605011 0.263450 12 1 0 3.496043 -1.850368 -0.802036 13 1 0 3.985795 0.570491 -1.037867 14 6 0 -0.227629 1.694515 0.668117 15 1 0 -0.042325 2.745646 0.398199 16 1 0 -0.729476 1.627134 1.644713 17 6 0 -0.724562 -0.984857 0.963719 18 1 0 -1.120583 -0.538931 1.883334 19 1 0 -0.911395 -2.059398 1.020323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448271 0.000000 3 O 1.629718 2.747612 0.000000 4 C 4.277686 5.652673 3.405877 0.000000 5 C 3.137603 4.412417 2.398111 1.408837 0.000000 6 C 2.787858 3.923656 2.849982 2.444313 1.411253 7 C 3.776416 4.896961 4.047868 2.806013 2.434190 8 C 4.738953 6.011606 4.690524 2.422444 2.799133 9 C 4.952604 6.339876 4.432398 1.391523 2.426007 10 H 4.902880 6.261730 3.731909 1.089193 2.166542 11 H 4.113242 5.011229 4.740071 3.894285 3.419794 12 H 5.618156 6.843810 5.701881 3.405206 3.888713 13 H 5.931737 7.345057 5.322534 2.157073 3.415713 14 C 2.783669 3.858952 1.517678 2.544642 1.490828 15 H 3.597314 4.653506 2.046346 2.727542 2.197669 16 H 3.061025 3.790170 2.116716 3.391701 2.200120 17 C 2.026211 2.734748 2.689124 3.759387 2.467726 18 H 2.537115 2.900659 2.909238 4.197819 2.814300 19 H 2.587526 2.939036 3.641473 4.605055 3.427143 6 7 8 9 10 6 C 0.000000 7 C 1.412557 0.000000 8 C 2.429958 1.389824 0.000000 9 C 2.815262 2.427880 1.406788 0.000000 10 H 3.428920 3.895138 3.411985 2.155352 0.000000 11 H 2.166432 1.088282 2.153899 3.415286 4.983388 12 H 3.418622 2.153289 1.089722 2.161882 4.306278 13 H 3.903193 3.408572 2.163012 1.088119 2.489425 14 C 2.454111 3.749767 4.261780 3.794405 2.784955 15 H 3.420445 4.596766 4.856158 4.093430 2.519165 16 H 2.812257 4.200935 4.914747 4.595386 3.655136 17 C 1.468191 2.517647 3.773364 4.264200 4.624354 18 H 2.177665 3.368118 4.571183 4.907725 4.929566 19 H 2.175567 2.700148 4.075596 4.860471 5.552776 11 12 13 14 15 11 H 0.000000 12 H 2.483802 0.000000 13 H 4.307118 2.481136 0.000000 14 C 4.609135 5.347268 4.682601 0.000000 15 H 5.538910 5.923171 4.797847 1.100940 0.000000 16 H 4.927669 5.994548 5.526890 1.100059 1.810260 17 C 2.749094 4.656233 5.349105 2.741050 3.834307 18 H 3.627828 5.499483 5.986596 2.694884 3.762541 19 H 2.476945 4.773907 5.927473 3.831899 4.922476 16 17 18 19 16 H 0.000000 17 C 2.699310 0.000000 18 H 2.213988 1.096072 0.000000 19 H 3.743458 1.092131 1.760786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530208 0.7182587 0.6039574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8572517488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -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) = -0.574113893001E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-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 16 0.025853961 -0.020586465 0.024905299 2 8 0.001844276 0.006558098 0.003803080 3 8 0.014991805 0.016564211 0.017923217 4 6 -0.002972482 0.000172451 0.003122275 5 6 -0.003472320 -0.001636293 -0.008614890 6 6 -0.002638616 -0.001612979 -0.008867367 7 6 -0.001409146 0.000138963 0.002429149 8 6 0.001589713 0.001418380 0.001795925 9 6 0.000047140 -0.001300808 0.002726079 10 1 -0.000166633 -0.000012887 0.000266271 11 1 0.000117693 -0.000029764 0.000173788 12 1 -0.000033684 -0.000025224 0.000147851 13 1 -0.000104081 0.000189901 0.000206038 14 6 -0.018438807 -0.005835563 -0.017555245 15 1 -0.000607447 -0.000186048 -0.000847044 16 1 0.000828869 0.000484834 -0.000069114 17 6 -0.014930044 0.006189343 -0.019772898 18 1 0.000473040 -0.000775265 -0.000145904 19 1 -0.000973237 0.000285116 -0.001626509 ------------------------------------------------------------------- Cartesian Forces: Max 0.025853961 RMS 0.008538394 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 = 0.000006466 at pt 29 Maximum DWI gradient std dev = 0.003685958 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 3.49958 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.862914 -0.219891 -0.510849 2 8 0 -3.202886 -0.622761 -0.130269 3 8 0 -1.240190 1.294965 -0.369744 4 6 0 2.143879 1.196450 -0.098940 5 6 0 0.930123 0.776823 0.473536 6 6 0 0.645078 -0.598848 0.606121 7 6 0 1.596071 -1.542527 0.167328 8 6 0 2.781126 -1.117703 -0.426984 9 6 0 3.059427 0.252588 -0.560768 10 1 0 2.350287 2.259611 -0.214121 11 1 0 1.384345 -2.605446 0.265420 12 1 0 3.496006 -1.850519 -0.800121 13 1 0 3.984977 0.572258 -1.035459 14 6 0 -0.240161 1.690933 0.655825 15 1 0 -0.046806 2.744399 0.391234 16 1 0 -0.722523 1.631543 1.644508 17 6 0 -0.736090 -0.980330 0.947915 18 1 0 -1.117039 -0.546120 1.881626 19 1 0 -0.920635 -2.057005 1.004551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.450058 0.000000 3 O 1.643923 2.754486 0.000000 4 C 4.269670 5.647867 3.396317 0.000000 5 C 3.124661 4.405130 2.385341 1.406066 0.000000 6 C 2.771508 3.917866 2.844834 2.442665 1.411134 7 C 3.764820 4.895357 4.047739 2.805885 2.432413 8 C 4.730773 6.011772 4.689908 2.422602 2.797566 9 C 4.945217 6.337833 4.428290 1.393696 2.424570 10 H 4.897657 6.257222 3.721060 1.089120 2.165272 11 H 4.103432 5.013013 4.743925 3.894106 3.418972 12 H 5.608980 6.843336 5.701829 3.406453 3.887015 13 H 5.924571 7.342534 5.316752 2.157851 3.413363 14 C 2.765087 3.840424 1.486150 2.549085 1.496126 15 H 3.591520 4.644413 2.025861 2.726815 2.198299 16 H 3.061677 3.792613 2.106769 3.383073 2.198400 17 C 1.993989 2.715772 2.677183 3.758790 2.467567 18 H 2.527191 2.899026 2.910915 4.194375 2.814919 19 H 2.561116 2.924644 3.636826 4.603685 3.426056 6 7 8 9 10 6 C 0.000000 7 C 1.409773 0.000000 8 C 2.428831 1.392134 0.000000 9 C 2.813477 2.427750 1.404652 0.000000 10 H 3.428020 3.894946 3.411332 2.156661 0.000000 11 H 2.165417 1.088231 2.154948 3.414212 4.983150 12 H 3.416429 2.154198 1.089635 2.161239 4.306883 13 H 3.901435 3.409675 2.162283 1.088193 2.488768 14 C 2.455446 3.750420 4.264867 3.799502 2.791169 15 H 3.420845 4.596403 4.856183 4.094400 2.519430 16 H 2.814822 4.199127 4.911720 4.589979 3.645701 17 C 1.473085 2.522768 3.778893 4.266399 4.623124 18 H 2.175948 3.360449 4.566408 4.903681 4.928148 19 H 2.176334 2.701748 4.078556 4.860590 5.551331 11 12 13 14 15 11 H 0.000000 12 H 2.482822 0.000000 13 H 4.307363 2.482807 0.000000 14 C 4.609806 5.349824 4.686541 0.000000 15 H 5.539392 5.923185 4.796761 1.103261 0.000000 16 H 4.928778 5.991407 5.519499 1.101678 1.807136 17 C 2.757362 4.660847 5.350960 2.732565 3.828657 18 H 3.620755 5.493033 5.982535 2.697390 3.767517 19 H 2.481942 4.775584 5.927875 3.825140 4.918660 16 17 18 19 16 H 0.000000 17 C 2.703203 0.000000 18 H 2.225778 1.097942 0.000000 19 H 3.748891 1.093844 1.758013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632808 0.7208379 0.6048141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1534206735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611562178573E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-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 16 0.023752230 -0.018835481 0.021735916 2 8 0.002313632 0.007090748 0.003867193 3 8 0.006844456 0.012610819 0.011305464 4 6 -0.002415887 0.000127887 0.002464345 5 6 -0.003787309 -0.001320719 -0.008005604 6 6 -0.003449336 -0.001468214 -0.008771883 7 6 -0.001175540 -0.000209587 0.001787116 8 6 0.001186250 0.000959975 0.002194730 9 6 -0.000049207 -0.000715132 0.002875326 10 1 -0.000121373 -0.000001581 0.000305777 11 1 0.000124890 -0.000048294 0.000211101 12 1 0.000023260 -0.000005167 0.000228401 13 1 -0.000061233 0.000156368 0.000268026 14 6 -0.010976098 -0.002598023 -0.011085553 15 1 -0.000279505 -0.000029461 -0.000540440 16 1 0.000614741 0.000385224 -0.000092115 17 6 -0.011988167 0.004433770 -0.016989433 18 1 0.000283869 -0.000700800 -0.000299613 19 1 -0.000839673 0.000167670 -0.001458753 ------------------------------------------------------------------- Cartesian Forces: Max 0.023752230 RMS 0.006890375 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 = 0.000004933 at pt 33 Maximum DWI gradient std dev = 0.004422522 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 = 0.26848 NET REACTION COORDINATE UP TO THIS POINT = 3.76806 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.853670 -0.227228 -0.502737 2 8 0 -3.200844 -0.616707 -0.127005 3 8 0 -1.237407 1.303926 -0.362644 4 6 0 2.141518 1.196562 -0.096619 5 6 0 0.925942 0.775488 0.465159 6 6 0 0.641071 -0.600319 0.596577 7 6 0 1.594850 -1.542908 0.168900 8 6 0 2.782241 -1.116852 -0.424358 9 6 0 3.059353 0.252037 -0.557546 10 1 0 2.349038 2.259664 -0.209920 11 1 0 1.385935 -2.606202 0.268365 12 1 0 3.496749 -1.850459 -0.796472 13 1 0 3.984569 0.574033 -1.031481 14 6 0 -0.248877 1.689629 0.646520 15 1 0 -0.048781 2.744666 0.385846 16 1 0 -0.715950 1.636066 1.644105 17 6 0 -0.747550 -0.976619 0.930992 18 1 0 -1.114546 -0.554574 1.878081 19 1 0 -0.930269 -2.055592 0.986952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451808 0.000000 3 O 1.656454 2.756709 0.000000 4 C 4.260709 5.641782 3.391081 0.000000 5 C 3.109422 4.395364 2.375833 1.403754 0.000000 6 C 2.751621 3.909495 2.841643 2.441443 1.411123 7 C 3.751586 4.893269 4.050763 2.806072 2.431083 8 C 4.721148 6.011311 4.692712 2.422771 2.796075 9 C 4.936648 6.334836 4.427935 1.395350 2.423091 10 H 4.892150 6.251526 3.714747 1.089077 2.164189 11 H 4.092573 5.015272 4.750705 3.894243 3.418501 12 H 5.598940 6.843104 5.705312 3.407459 3.885403 13 H 5.916639 7.339352 5.314990 2.158319 3.411116 14 C 2.751452 3.825131 1.464366 2.551345 1.499582 15 H 3.588783 4.636523 2.012163 2.725218 2.198645 16 H 3.061895 3.792956 2.099827 3.374672 2.196888 17 C 1.959763 2.695839 2.667273 3.758379 2.467277 18 H 2.514310 2.894282 2.913754 4.191404 2.815848 19 H 2.532737 2.909776 3.633470 4.602880 3.425317 6 7 8 9 10 6 C 0.000000 7 C 1.407507 0.000000 8 C 2.427699 1.394050 0.000000 9 C 2.811868 2.427822 1.402992 0.000000 10 H 3.427403 3.895107 3.410940 2.157767 0.000000 11 H 2.164743 1.088179 2.155852 3.413500 4.983270 12 H 3.414430 2.154936 1.089573 2.160761 4.307481 13 H 3.899827 3.410735 2.161778 1.088265 2.488227 14 C 2.457308 3.751899 4.267410 3.802740 2.794207 15 H 3.421875 4.596943 4.856175 4.094348 2.517876 16 H 2.817843 4.197844 4.908608 4.584290 3.635991 17 C 1.477059 2.527509 3.783657 4.268237 4.622128 18 H 2.174059 3.352451 4.560956 4.899421 4.927078 19 H 2.176998 2.703383 4.081146 4.860834 5.550477 11 12 13 14 15 11 H 0.000000 12 H 2.482047 0.000000 13 H 4.307713 2.484222 0.000000 14 C 4.611916 5.352024 4.688529 0.000000 15 H 5.541119 5.923161 4.794619 1.105031 0.000000 16 H 4.930255 5.988246 5.511946 1.102815 1.804806 17 C 2.765207 4.664954 5.352454 2.727357 3.825367 18 H 3.612861 5.486035 5.978316 2.702327 3.774600 19 H 2.486833 4.777150 5.928290 3.821893 4.917401 16 17 18 19 16 H 0.000000 17 C 2.708441 0.000000 18 H 2.238867 1.099902 0.000000 19 H 3.755811 1.095764 1.755313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728762 0.7235915 0.6056684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4281356923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 0.000039 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) = -0.640444860034E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.020498914 -0.016381510 0.017139931 2 8 0.002603277 0.007448205 0.003962898 3 8 0.000321007 0.009160632 0.006182684 4 6 -0.001876788 0.000066942 0.001760094 5 6 -0.003730216 -0.001055673 -0.007129886 6 6 -0.003738605 -0.001223816 -0.008411978 7 6 -0.001034649 -0.000456506 0.001071924 8 6 0.000842728 0.000580020 0.002526570 9 6 -0.000067617 -0.000294347 0.002925967 10 1 -0.000074140 0.000004318 0.000328137 11 1 0.000113794 -0.000056960 0.000229838 12 1 0.000084681 0.000012176 0.000321067 13 1 -0.000005677 0.000112891 0.000332931 14 6 -0.005215397 0.000005864 -0.005998306 15 1 -0.000042127 0.000077234 -0.000305514 16 1 0.000442930 0.000304080 -0.000063969 17 6 -0.008654356 0.002318497 -0.013329544 18 1 0.000156839 -0.000642986 -0.000345624 19 1 -0.000624599 0.000020939 -0.001197220 ------------------------------------------------------------------- Cartesian Forces: Max 0.020498914 RMS 0.005435583 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 = 0.000003004 at pt 33 Maximum DWI gradient std dev = 0.004160905 at pt 35 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 4.03613 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.843674 -0.235251 -0.494957 2 8 0 -3.198036 -0.608601 -0.122672 3 8 0 -1.239347 1.312355 -0.357628 4 6 0 2.139163 1.196629 -0.094585 5 6 0 0.920809 0.774148 0.455655 6 6 0 0.635893 -0.601855 0.585019 7 6 0 1.593431 -1.543673 0.169902 8 6 0 2.783309 -1.116220 -0.420581 9 6 0 3.059313 0.251765 -0.553368 10 1 0 2.348171 2.259793 -0.204389 11 1 0 1.387657 -2.607261 0.272188 12 1 0 3.498730 -1.850160 -0.790197 13 1 0 3.985022 0.575567 -1.025268 14 6 0 -0.253858 1.690755 0.640121 15 1 0 -0.048439 2.746415 0.381800 16 1 0 -0.709709 1.640796 1.643776 17 6 0 -0.757589 -0.974911 0.914679 18 1 0 -1.112689 -0.564734 1.873565 19 1 0 -0.938594 -2.056235 0.969152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.453369 0.000000 3 O 1.667079 2.753496 0.000000 4 C 4.251301 5.634299 3.390710 0.000000 5 C 3.092720 4.383074 2.370100 1.402013 0.000000 6 C 2.729285 3.898702 2.840653 2.440538 1.411134 7 C 3.737338 4.890615 4.057070 2.806605 2.430303 8 C 4.710691 6.010234 4.699330 2.422905 2.794671 9 C 4.927461 6.330888 4.431889 1.396397 2.421613 10 H 4.886843 6.244579 3.713678 1.089064 2.163368 11 H 4.081231 5.017882 4.760380 3.894722 3.418411 12 H 5.588951 6.843517 5.712967 3.408111 3.883918 13 H 5.908667 7.335752 5.318142 2.158491 3.409101 14 C 2.743248 3.812751 1.452542 2.551568 1.501345 15 H 3.589137 4.629318 2.005379 2.722936 2.198803 16 H 3.062614 3.791029 2.096189 3.366787 2.195746 17 C 1.927108 2.676949 2.661285 3.758373 2.467171 18 H 2.500558 2.887137 2.918515 4.189338 2.817479 19 H 2.505747 2.897033 3.632933 4.602744 3.425220 6 7 8 9 10 6 C 0.000000 7 C 1.405782 0.000000 8 C 2.426355 1.395419 0.000000 9 C 2.810259 2.428070 1.401853 0.000000 10 H 3.426965 3.895649 3.410798 2.158630 0.000000 11 H 2.164409 1.088129 2.156612 3.413210 4.983766 12 H 3.412524 2.155432 1.089546 2.160385 4.307977 13 H 3.898206 3.411644 2.161459 1.088336 2.487918 14 C 2.459828 3.754345 4.269494 3.804236 2.794200 15 H 3.423525 4.598423 4.856188 4.093402 2.514788 16 H 2.821542 4.197333 4.905495 4.578469 3.626224 17 C 1.479743 2.530905 3.786932 4.269501 4.621836 18 H 2.172387 3.344230 4.554782 4.895127 4.926804 19 H 2.177565 2.704196 4.082591 4.860884 5.550507 11 12 13 14 15 11 H 0.000000 12 H 2.481631 0.000000 13 H 4.308142 2.485134 0.000000 14 C 4.615505 5.354046 4.688845 0.000000 15 H 5.544027 5.923216 4.791788 1.106050 0.000000 16 H 4.932159 5.985145 5.504453 1.103458 1.803401 17 C 2.771181 4.667860 5.353479 2.726701 3.825587 18 H 3.603894 5.478424 5.974125 2.710388 3.784402 19 H 2.490148 4.777826 5.928414 3.823226 4.919635 16 17 18 19 16 H 0.000000 17 C 2.715842 0.000000 18 H 2.253788 1.101727 0.000000 19 H 3.765043 1.097722 1.752954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809504 0.7263829 0.6064541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6580508803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662692359461E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.016465693 -0.013363951 0.011772132 2 8 0.002635062 0.007575426 0.004033513 3 8 -0.003383027 0.006710565 0.003575572 4 6 -0.001447897 0.000017486 0.001122800 5 6 -0.003404505 -0.000782410 -0.006153989 6 6 -0.003412588 -0.000962616 -0.007647218 7 6 -0.000943776 -0.000577162 0.000365450 8 6 0.000666345 0.000302494 0.002707141 9 6 0.000019216 -0.000092656 0.002885077 10 1 -0.000036201 0.000003257 0.000314868 11 1 0.000085907 -0.000055172 0.000210440 12 1 0.000140284 0.000021154 0.000405172 13 1 0.000052114 0.000068922 0.000389568 14 6 -0.002205213 0.001305259 -0.003290749 15 1 0.000059270 0.000117632 -0.000192408 16 1 0.000328260 0.000251085 -0.000039896 17 6 -0.005362796 0.000180191 -0.009285410 18 1 0.000112265 -0.000597740 -0.000285480 19 1 -0.000368414 -0.000121765 -0.000886585 ------------------------------------------------------------------- Cartesian Forces: Max 0.016465693 RMS 0.004219247 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 = 0.000001739 at pt 33 Maximum DWI gradient std dev = 0.003465551 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 = 0.26818 NET REACTION COORDINATE UP TO THIS POINT = 4.30431 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.833675 -0.243397 -0.488598 2 8 0 -3.194576 -0.598156 -0.117069 3 8 0 -1.245314 1.320379 -0.353407 4 6 0 2.136789 1.196645 -0.093033 5 6 0 0.914931 0.772919 0.445180 6 6 0 0.630264 -0.603399 0.571985 7 6 0 1.591822 -1.544792 0.169966 8 6 0 2.784570 -1.115834 -0.415570 9 6 0 3.059514 0.251624 -0.548114 10 1 0 2.347693 2.259921 -0.198055 11 1 0 1.389174 -2.608550 0.276174 12 1 0 3.502393 -1.849704 -0.780651 13 1 0 3.986793 0.576696 -1.016211 14 6 0 -0.256768 1.693480 0.635137 15 1 0 -0.047037 2.749052 0.377811 16 1 0 -0.703538 1.645937 1.643390 17 6 0 -0.764877 -0.976279 0.900894 18 1 0 -1.110445 -0.576950 1.869471 19 1 0 -0.943825 -2.059817 0.952996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454627 0.000000 3 O 1.676259 2.745224 0.000000 4 C 4.242025 5.625419 3.394367 0.000000 5 C 3.075658 4.368526 2.367301 1.400769 0.000000 6 C 2.706554 3.886416 2.841666 2.439677 1.411158 7 C 3.723085 4.887547 4.066013 2.807425 2.430166 8 C 4.700496 6.008934 4.709455 2.423058 2.793533 9 C 4.918524 6.326260 4.439785 1.396992 2.420252 10 H 4.882095 6.236338 3.717065 1.089066 2.162807 11 H 4.070083 5.020666 4.772147 3.895479 3.418743 12 H 5.580245 6.845153 5.724744 3.408509 3.882753 13 H 5.901591 7.332176 5.326098 2.158497 3.407419 14 C 2.738779 3.801069 1.446944 2.550724 1.502131 15 H 3.591308 4.621224 2.002911 2.720434 2.198869 16 H 3.064664 3.786877 2.094446 3.359239 2.194838 17 C 1.900035 2.661327 2.660588 3.758877 2.467615 18 H 2.488937 2.879304 2.925617 4.188268 2.820089 19 H 2.483829 2.889182 3.636387 4.603141 3.425966 6 7 8 9 10 6 C 0.000000 7 C 1.404433 0.000000 8 C 2.424642 1.396247 0.000000 9 C 2.808370 2.428347 1.401107 0.000000 10 H 3.426533 3.896488 3.410849 2.159279 0.000000 11 H 2.164273 1.088085 2.157277 3.413222 4.984542 12 H 3.410575 2.155674 1.089550 2.160045 4.308337 13 H 3.896316 3.412274 2.161196 1.088409 2.487825 14 C 2.463021 3.757669 4.271530 3.804834 2.792541 15 H 3.425693 4.600669 4.856418 4.092084 2.511097 16 H 2.826031 4.197667 4.902407 4.572457 3.616339 17 C 1.481094 2.532092 3.788289 4.270051 4.622637 18 H 2.171230 3.335758 4.547852 4.890789 4.927598 19 H 2.178090 2.703311 4.082280 4.860330 5.551499 11 12 13 14 15 11 H 0.000000 12 H 2.481617 0.000000 13 H 4.308559 2.485467 0.000000 14 C 4.620113 5.356296 4.688494 0.000000 15 H 5.547697 5.923601 4.788969 1.106542 0.000000 16 H 4.934510 5.982085 5.496905 1.103829 1.802650 17 C 2.773900 4.669054 5.354008 2.730644 3.829753 18 H 3.593619 5.470040 5.969917 2.721616 3.797127 19 H 2.490397 4.776875 5.927898 3.828880 4.925473 16 17 18 19 16 H 0.000000 17 C 2.726001 0.000000 18 H 2.271104 1.103188 0.000000 19 H 3.777168 1.099450 1.751167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871508 0.7290520 0.6071060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8351395720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000125 -0.000079 0.000036 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679976941397E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.012338269 -0.010199474 0.006818462 2 8 0.002422534 0.007468710 0.003982304 3 8 -0.004898426 0.004979904 0.002729599 4 6 -0.001157589 -0.000015612 0.000602440 5 6 -0.002949498 -0.000533775 -0.005234355 6 6 -0.002640586 -0.000759561 -0.006456220 7 6 -0.000791500 -0.000597401 -0.000240801 8 6 0.000702713 0.000108855 0.002693914 9 6 0.000193996 -0.000044553 0.002799324 10 1 -0.000018103 -0.000002512 0.000259544 11 1 0.000051911 -0.000047836 0.000147547 12 1 0.000181289 0.000023319 0.000454185 13 1 0.000099180 0.000036906 0.000429415 14 6 -0.001185079 0.001511869 -0.002294998 15 1 0.000058046 0.000108720 -0.000178156 16 1 0.000258230 0.000214251 -0.000038488 17 6 -0.002650582 -0.001484434 -0.005694279 18 1 0.000123579 -0.000548837 -0.000181031 19 1 -0.000138386 -0.000218540 -0.000598406 ------------------------------------------------------------------- Cartesian Forces: Max 0.012338269 RMS 0.003224310 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 = 0.000001003 at pt 33 Maximum DWI gradient std dev = 0.003492265 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 = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.57254 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.824427 -0.251066 -0.484320 2 8 0 -3.190769 -0.585319 -0.110212 3 8 0 -1.254408 1.327852 -0.348866 4 6 0 2.134336 1.196597 -0.092152 5 6 0 0.908596 0.771838 0.433943 6 6 0 0.625120 -0.604994 0.558585 7 6 0 1.590282 -1.546189 0.168846 8 6 0 2.786468 -1.115706 -0.409467 9 6 0 3.060247 0.251488 -0.541678 10 1 0 2.347290 2.259962 -0.192057 11 1 0 1.390249 -2.610000 0.279047 12 1 0 3.508032 -1.849183 -0.767960 13 1 0 3.990194 0.577510 -1.003968 14 6 0 -0.259210 1.696670 0.630193 15 1 0 -0.045994 2.751754 0.372470 16 1 0 -0.697251 1.651448 1.642691 17 6 0 -0.768796 -0.980938 0.890619 18 1 0 -1.107007 -0.590978 1.866683 19 1 0 -0.945134 -2.066344 0.939542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455531 0.000000 3 O 1.684117 2.732521 0.000000 4 C 4.233359 5.615362 3.400988 0.000000 5 C 3.059241 4.352329 2.366544 1.399870 0.000000 6 C 2.685739 3.874104 2.844642 2.438631 1.411226 7 C 3.710015 4.884628 4.076813 2.808379 2.430684 8 C 4.691861 6.008179 4.722640 2.423367 2.792949 9 C 4.910794 6.321520 4.451066 1.397360 2.419133 10 H 4.877899 6.226750 3.723660 1.089071 2.162459 11 H 4.059735 5.023603 4.784890 3.896362 3.419475 12 H 5.574007 6.848644 5.740212 3.408890 3.882189 13 H 5.896303 7.329201 5.338354 2.158445 3.406111 14 C 2.736004 3.788101 1.443954 2.549690 1.502531 15 H 3.593583 4.610710 2.002021 2.718129 2.198883 16 H 3.068266 3.780665 2.093188 3.351783 2.193975 17 C 1.880832 2.650307 2.665080 3.759743 2.468687 18 H 2.481421 2.872318 2.934672 4.187931 2.823591 19 H 2.468963 2.887611 3.643654 4.603727 3.427422 6 7 8 9 10 6 C 0.000000 7 C 1.403312 0.000000 8 C 2.422679 1.396646 0.000000 9 C 2.806062 2.428433 1.400591 0.000000 10 H 3.425975 3.897448 3.411053 2.159748 0.000000 11 H 2.164166 1.088049 2.157867 3.413297 4.985419 12 H 3.408653 2.155731 1.089569 2.159753 4.308603 13 H 3.894048 3.412501 2.160872 1.088486 2.487766 14 C 2.466744 3.761596 4.273934 3.805343 2.790562 15 H 3.428234 4.603387 4.857109 4.090933 2.507659 16 H 2.831162 4.198798 4.899468 4.566196 3.606357 17 C 1.481412 2.530952 3.787913 4.269885 4.624458 18 H 2.170618 3.327228 4.540412 4.886303 4.929345 19 H 2.178616 2.700531 4.080243 4.858954 5.553152 11 12 13 14 15 11 H 0.000000 12 H 2.481949 0.000000 13 H 4.308835 2.485360 0.000000 14 C 4.625087 5.359106 4.688330 0.000000 15 H 5.551570 5.924550 4.786724 1.106835 0.000000 16 H 4.937319 5.979135 5.489105 1.104118 1.802295 17 C 2.772966 4.668618 5.354082 2.738080 3.837174 18 H 3.582363 5.461045 5.965522 2.735142 3.812122 19 H 2.487133 4.774245 5.926605 3.837507 4.933972 16 17 18 19 16 H 0.000000 17 C 2.738646 0.000000 18 H 2.290534 1.104154 0.000000 19 H 3.791812 1.100725 1.749999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918018 0.7313976 0.6075528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9604457849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -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) = -0.693626377569E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008750993 -0.007414865 0.003291542 2 8 0.002034344 0.007139314 0.003758991 3 8 -0.005299399 0.003587479 0.002499685 4 6 -0.000963189 -0.000049502 0.000186411 5 6 -0.002453973 -0.000382309 -0.004412649 6 6 -0.001753069 -0.000648805 -0.005054456 7 6 -0.000513416 -0.000561220 -0.000664149 8 6 0.000897454 -0.000013073 0.002517762 9 6 0.000418454 -0.000038621 0.002698704 10 1 -0.000021553 -0.000007917 0.000174439 11 1 0.000026968 -0.000042092 0.000060280 12 1 0.000204026 0.000025209 0.000454664 13 1 0.000128960 0.000022947 0.000448966 14 6 -0.000967594 0.001190437 -0.001982434 15 1 0.000017797 0.000074915 -0.000199464 16 1 0.000212139 0.000177521 -0.000048305 17 6 -0.000872625 -0.002327748 -0.003242140 18 1 0.000140277 -0.000481468 -0.000098413 19 1 0.000013405 -0.000250203 -0.000389433 ------------------------------------------------------------------- Cartesian Forces: Max 0.008750993 RMS 0.002492743 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003272352 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26826 NET REACTION COORDINATE UP TO THIS POINT = 4.84080 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.816512 -0.257837 -0.481978 2 8 0 -3.187083 -0.570503 -0.102429 3 8 0 -1.265775 1.334307 -0.343696 4 6 0 2.131807 1.196439 -0.092118 5 6 0 0.902226 0.770777 0.422377 6 6 0 0.621170 -0.606759 0.546028 7 6 0 1.589297 -1.547763 0.166596 8 6 0 2.789445 -1.115782 -0.402615 9 6 0 3.061809 0.251369 -0.534098 10 1 0 2.346413 2.259870 -0.187761 11 1 0 1.391022 -2.611583 0.279655 12 1 0 3.515615 -1.848569 -0.753175 13 1 0 3.995280 0.578341 -0.988741 14 6 0 -0.261882 1.699416 0.624742 15 1 0 -0.046072 2.753802 0.365239 16 1 0 -0.690882 1.656889 1.641532 17 6 0 -0.769809 -0.987904 0.883306 18 1 0 -1.102463 -0.605772 1.864967 19 1 0 -0.943174 -2.074749 0.928577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456119 0.000000 3 O 1.690371 2.716235 0.000000 4 C 4.225652 5.604711 3.409672 0.000000 5 C 3.044247 4.335539 2.367416 1.399201 0.000000 6 C 2.668490 3.863237 2.849545 2.437371 1.411343 7 C 3.699201 4.882747 4.088784 2.809252 2.431691 8 C 4.685852 6.008854 4.738272 2.423895 2.793084 9 C 4.905102 6.317473 4.465086 1.397644 2.418353 10 H 4.873947 6.215937 3.732142 1.089077 2.162254 11 H 4.050738 5.027031 4.797623 3.897180 3.420476 12 H 5.570957 6.854421 5.758478 3.409398 3.882358 13 H 5.893465 7.327464 5.354089 2.158359 3.405183 14 C 2.733595 3.773342 1.441866 2.548847 1.502820 15 H 3.594747 4.597354 2.001307 2.716194 2.198845 16 H 3.072868 3.772757 2.091815 3.344417 2.193063 17 C 1.868846 2.643693 2.672860 3.760609 2.470044 18 H 2.477716 2.866624 2.944277 4.187917 2.827496 19 H 2.460398 2.891515 3.653000 4.604128 3.429104 6 7 8 9 10 6 C 0.000000 7 C 1.402400 0.000000 8 C 2.420836 1.396770 0.000000 9 C 2.803529 2.428197 1.400204 0.000000 10 H 3.425270 3.898316 3.411374 2.160051 0.000000 11 H 2.164012 1.088029 2.158356 3.413241 4.986212 12 H 3.407027 2.155729 1.089583 2.159554 4.308828 13 H 3.891606 3.412313 2.160471 1.088568 2.487544 14 C 2.470712 3.765758 4.276845 3.806136 2.788812 15 H 3.430928 4.606229 4.858337 4.090220 2.504747 16 H 2.836496 4.200529 4.896827 4.559774 3.596534 17 C 1.481165 2.528338 3.786587 4.269207 4.626669 18 H 2.170371 3.319244 4.533099 4.881738 4.931566 19 H 2.179107 2.696615 4.077270 4.856967 5.554864 11 12 13 14 15 11 H 0.000000 12 H 2.482504 0.000000 13 H 4.308899 2.485048 0.000000 14 C 4.629891 5.362494 4.688664 0.000000 15 H 5.555170 5.926068 4.785229 1.107089 0.000000 16 H 4.940535 5.976410 5.481032 1.104405 1.802198 17 C 2.769462 4.667299 5.353855 2.747095 3.846108 18 H 3.571269 5.452143 5.960936 2.749296 3.827778 19 H 2.481484 4.770770 5.924806 3.847180 4.943383 16 17 18 19 16 H 0.000000 17 C 2.752466 0.000000 18 H 2.310619 1.104690 0.000000 19 H 3.807503 1.101515 1.749311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958342 0.7332188 0.6077289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0416016950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704740656266E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005943981 -0.005308808 0.001360647 2 8 0.001552119 0.006613918 0.003407863 3 8 -0.005154471 0.002447657 0.002322633 4 6 -0.000809714 -0.000091228 -0.000132448 5 6 -0.001969023 -0.000342519 -0.003682417 6 6 -0.001015825 -0.000612611 -0.003785770 7 6 -0.000160891 -0.000501012 -0.000869732 8 6 0.001134011 -0.000057806 0.002266632 9 6 0.000647134 -0.000007470 0.002574755 10 1 -0.000037298 -0.000009637 0.000084286 11 1 0.000020313 -0.000040000 -0.000018464 12 1 0.000211070 0.000029508 0.000418375 13 1 0.000142553 0.000023406 0.000448003 14 6 -0.000907701 0.000747932 -0.001822706 15 1 -0.000018076 0.000036751 -0.000212562 16 1 0.000178122 0.000137696 -0.000059159 17 6 0.000024704 -0.002432444 -0.001971717 18 1 0.000137627 -0.000400078 -0.000059398 19 1 0.000081367 -0.000233257 -0.000268821 ------------------------------------------------------------------- Cartesian Forces: Max 0.006613918 RMS 0.001986581 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003178894 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26857 NET REACTION COORDINATE UP TO THIS POINT = 5.10937 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.810200 -0.263658 -0.480892 2 8 0 -3.183979 -0.554309 -0.094074 3 8 0 -1.278564 1.339464 -0.338048 4 6 0 2.129272 1.196132 -0.092982 5 6 0 0.896185 0.769522 0.410852 6 6 0 0.618582 -0.608828 0.534765 7 6 0 1.589289 -1.549424 0.163544 8 6 0 2.793759 -1.115906 -0.395268 9 6 0 3.064411 0.251392 -0.525508 10 1 0 2.344637 2.259660 -0.185979 11 1 0 1.392006 -2.613305 0.277750 12 1 0 3.524933 -1.847726 -0.737349 13 1 0 4.001935 0.579564 -0.971048 14 6 0 -0.264819 1.701261 0.618748 15 1 0 -0.047240 2.754840 0.356397 16 1 0 -0.684474 1.661802 1.639880 17 6 0 -0.768987 -0.995840 0.877517 18 1 0 -1.097348 -0.620309 1.863490 19 1 0 -0.939368 -2.083763 0.918989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456494 0.000000 3 O 1.695004 2.697500 0.000000 4 C 4.219111 5.594165 3.419641 0.000000 5 C 3.031037 4.319168 2.369645 1.398696 0.000000 6 C 2.655124 3.854592 2.856013 2.436008 1.411477 7 C 3.691208 4.882695 4.101445 2.809887 2.432912 8 C 4.682958 6.011611 4.755621 2.424550 2.793824 9 C 4.901948 6.314876 4.481124 1.397890 2.417939 10 H 4.869987 6.204230 3.741320 1.089092 2.162114 11 H 4.043576 5.031636 4.809941 3.897796 3.421560 12 H 5.571237 6.862670 5.778512 3.410007 3.883126 13 H 5.893402 7.327490 5.372319 2.158246 3.404617 14 C 2.730992 3.757288 1.440151 2.548212 1.503093 15 H 3.594497 4.581760 2.000425 2.714538 2.198751 16 H 3.077715 3.763678 2.090226 3.337188 2.192067 17 C 1.861582 2.640289 2.681587 3.761185 2.471249 18 H 2.476184 2.861895 2.953019 4.187878 2.831247 19 H 2.455769 2.898933 3.662469 4.604166 3.430552 6 7 8 9 10 6 C 0.000000 7 C 1.401712 0.000000 8 C 2.419397 1.396766 0.000000 9 C 2.801113 2.427697 1.399900 0.000000 10 H 3.424466 3.898953 3.411738 2.160207 0.000000 11 H 2.163832 1.088029 2.158719 3.413012 4.986816 12 H 3.405880 2.155762 1.089585 2.159457 4.309028 13 H 3.889322 3.411854 2.160053 1.088648 2.487105 14 C 2.474664 3.769865 4.280135 3.807257 2.787231 15 H 3.433570 4.608917 4.859933 4.089912 2.502090 16 H 2.841654 4.202564 4.894445 4.553273 3.587020 17 C 1.480745 2.525407 3.785176 4.268372 4.628602 18 H 2.170267 3.312264 4.526402 4.877234 4.933742 19 H 2.179511 2.692642 4.074341 4.854870 5.556165 11 12 13 14 15 11 H 0.000000 12 H 2.483126 0.000000 13 H 4.308786 2.484729 0.000000 14 C 4.634310 5.366239 4.689440 0.000000 15 H 5.558291 5.927927 4.784324 1.107338 0.000000 16 H 4.944058 5.973869 5.472716 1.104708 1.802257 17 C 2.765105 4.665967 5.353577 2.755994 3.854878 18 H 3.561388 5.443932 5.956256 2.762639 3.842615 19 H 2.475259 4.767510 5.923008 3.856367 4.952220 16 17 18 19 16 H 0.000000 17 C 2.766117 0.000000 18 H 2.329914 1.104983 0.000000 19 H 3.822815 1.101965 1.748925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002862 0.7344091 0.6075922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0900499515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714014313918E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003775388 -0.003817491 0.000511764 2 8 0.001047066 0.005938829 0.003013572 3 8 -0.004676379 0.001581141 0.002082209 4 6 -0.000661110 -0.000127105 -0.000347507 5 6 -0.001525924 -0.000365491 -0.003052799 6 6 -0.000507017 -0.000609661 -0.002847283 7 6 0.000174123 -0.000431061 -0.000895944 8 6 0.001321651 -0.000035682 0.002021915 9 6 0.000834170 0.000056293 0.002409515 10 1 -0.000052547 -0.000008848 0.000011183 11 1 0.000029429 -0.000037946 -0.000067646 12 1 0.000208472 0.000035003 0.000369858 13 1 0.000143693 0.000030380 0.000429116 14 6 -0.000814143 0.000364271 -0.001664028 15 1 -0.000036210 0.000005251 -0.000207409 16 1 0.000152099 0.000099832 -0.000066739 17 6 0.000368509 -0.002159484 -0.001441768 18 1 0.000122983 -0.000321359 -0.000050027 19 1 0.000095746 -0.000196873 -0.000207981 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938829 RMS 0.001615848 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003647685 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 5.37819 # 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 16 0 -1.805656 -0.268632 -0.480424 2 8 0 -3.181826 -0.537306 -0.085330 3 8 0 -1.291954 1.343330 -0.332179 4 6 0 2.126855 1.195687 -0.094658 5 6 0 0.890699 0.767908 0.399499 6 6 0 0.617167 -0.611286 0.524507 7 6 0 1.590491 -1.551104 0.160072 8 6 0 2.799489 -1.115884 -0.387454 9 6 0 3.068138 0.251707 -0.516075 10 1 0 2.341901 2.259391 -0.186730 11 1 0 1.393803 -2.615150 0.273896 12 1 0 3.535848 -1.846496 -0.720865 13 1 0 4.009970 0.581428 -0.951448 14 6 0 -0.267789 1.702103 0.612328 15 1 0 -0.049076 2.754826 0.346485 16 1 0 -0.677957 1.665926 1.637769 17 6 0 -0.767227 -1.003902 0.872027 18 1 0 -1.091968 -0.634160 1.861603 19 1 0 -0.934849 -2.092653 0.909690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456753 0.000000 3 O 1.698319 2.677563 0.000000 4 C 4.213987 5.584393 3.430229 0.000000 5 C 3.019770 4.303964 2.372854 1.398309 0.000000 6 C 2.645254 3.848340 2.863420 2.434681 1.411603 7 C 3.686297 4.884979 4.114432 2.810238 2.434102 8 C 4.683358 6.016823 4.773960 2.425185 2.794896 9 C 4.901622 6.314280 4.498429 1.398107 2.417846 10 H 4.866147 6.192201 3.750363 1.089123 2.161983 11 H 4.038773 5.038141 4.821844 3.898163 3.422568 12 H 5.574866 6.873501 5.799460 3.410612 3.884216 13 H 5.896268 7.329642 5.392066 2.158129 3.404362 14 C 2.728175 3.740761 1.438654 2.547667 1.503366 15 H 3.593139 4.564945 1.999413 2.712969 2.198597 16 H 3.082363 3.754020 2.088481 3.330075 2.190988 17 C 1.856901 2.639040 2.689786 3.761434 2.472107 18 H 2.475490 2.857873 2.960260 4.187615 2.834521 19 H 2.453115 2.908276 3.670931 4.603904 3.431578 6 7 8 9 10 6 C 0.000000 7 C 1.401225 0.000000 8 C 2.418434 1.396738 0.000000 9 C 2.799076 2.427086 1.399650 0.000000 10 H 3.423645 3.899328 3.412060 2.160251 0.000000 11 H 2.163664 1.088042 2.158966 3.412670 4.987205 12 H 3.405201 2.155857 1.089579 2.159432 4.309190 13 H 3.887431 3.411312 2.159681 1.088721 2.486525 14 C 2.478432 3.773738 4.283551 3.808589 2.785596 15 H 3.436027 4.611287 4.861624 4.089821 2.499309 16 H 2.846470 4.204608 4.892098 4.546678 3.577784 17 C 1.480359 2.522924 3.784217 4.267717 4.629981 18 H 2.170136 3.306294 4.520371 4.872842 4.935561 19 H 2.179810 2.689339 4.072093 4.853116 5.556934 11 12 13 14 15 11 H 0.000000 12 H 2.483693 0.000000 13 H 4.308585 2.484508 0.000000 14 C 4.638329 5.370066 4.690472 0.000000 15 H 5.560918 5.929847 4.783737 1.107580 0.000000 16 H 4.947722 5.971299 5.464141 1.105022 1.802389 17 C 2.761147 4.665160 5.353498 2.763937 3.862638 18 H 3.553054 5.436504 5.951527 2.774542 3.855961 19 H 2.469790 4.765127 5.921637 3.864397 4.959823 16 17 18 19 16 H 0.000000 17 C 2.778905 0.000000 18 H 2.347745 1.105181 0.000000 19 H 3.837057 1.102222 1.748721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057995 0.7349320 0.6071110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134255463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 0.000090 -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) = -0.721824028000E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002052023 -0.002740741 0.000212423 2 8 0.000571593 0.005166226 0.002640998 3 8 -0.003994976 0.000963039 0.001789203 4 6 -0.000503880 -0.000143442 -0.000460519 5 6 -0.001140627 -0.000399462 -0.002535255 6 6 -0.000193761 -0.000606729 -0.002233665 7 6 0.000438672 -0.000356923 -0.000812926 8 6 0.001428902 0.000023221 0.001820593 9 6 0.000951843 0.000133640 0.002201145 10 1 -0.000059543 -0.000007861 -0.000034963 11 1 0.000045988 -0.000033731 -0.000086211 12 1 0.000200485 0.000040675 0.000326519 13 1 0.000135670 0.000037870 0.000396539 14 6 -0.000667671 0.000087267 -0.001484117 15 1 -0.000039324 -0.000016325 -0.000188961 16 1 0.000132408 0.000067600 -0.000070008 17 6 0.000447234 -0.001797714 -0.001249987 18 1 0.000107672 -0.000256961 -0.000052538 19 1 0.000087290 -0.000159649 -0.000178268 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166226 RMS 0.001324034 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004426246 at pt 72 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 = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 5.64712 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.803076 -0.272820 -0.480164 2 8 0 -3.180900 -0.520059 -0.076213 3 8 0 -1.305171 1.346030 -0.326361 4 6 0 2.124732 1.195162 -0.096955 5 6 0 0.885907 0.765874 0.388288 6 6 0 0.616642 -0.614140 0.514703 7 6 0 1.592978 -1.552743 0.156506 8 6 0 2.806616 -1.115555 -0.379053 9 6 0 3.072971 0.252427 -0.505988 10 1 0 2.338468 2.259135 -0.189477 11 1 0 1.396876 -2.617062 0.268950 12 1 0 3.548320 -1.844762 -0.703552 13 1 0 4.019155 0.584039 -0.930498 14 6 0 -0.270501 1.702015 0.605628 15 1 0 -0.051108 2.753879 0.336026 16 1 0 -0.671204 1.669141 1.635253 17 6 0 -0.765058 -1.011781 0.866087 18 1 0 -1.086347 -0.647418 1.858976 19 1 0 -0.930213 -2.101195 0.899859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456950 0.000000 3 O 1.700659 2.657672 0.000000 4 C 4.210641 5.576033 3.440876 0.000000 5 C 3.010602 4.290490 2.376579 1.398012 0.000000 6 C 2.638426 3.844392 2.871066 2.433524 1.411710 7 C 3.684661 4.889836 4.127386 2.810336 2.435089 8 C 4.687183 6.024672 4.792596 2.425688 2.796017 9 C 4.904322 6.316038 4.516233 1.398290 2.417975 10 H 4.862888 6.180628 3.758804 1.089165 2.161845 11 H 4.036871 5.047037 4.833379 3.898296 3.423388 12 H 5.581965 6.887001 5.820636 3.411114 3.885354 13 H 5.902150 7.334140 5.412399 2.158032 3.404335 14 C 2.725381 3.724639 1.437314 2.547090 1.503621 15 H 3.591165 4.547989 1.998367 2.711338 2.198385 16 H 3.086638 3.744367 2.086683 3.323020 2.189842 17 C 1.853627 2.639320 2.696837 3.761507 2.472658 18 H 2.474995 2.854528 2.966044 4.187099 2.837270 19 H 2.451388 2.918612 3.677984 4.603509 3.432212 6 7 8 9 10 6 C 0.000000 7 C 1.400897 0.000000 8 C 2.417892 1.396737 0.000000 9 C 2.797553 2.426503 1.399440 0.000000 10 H 3.422903 3.899471 3.412277 2.160220 0.000000 11 H 2.163528 1.088060 2.159119 3.412299 4.987388 12 H 3.404895 2.156000 1.089572 2.159442 4.309290 13 H 3.886043 3.410828 2.159389 1.088779 2.485914 14 C 2.481907 3.777263 4.286834 3.809961 2.783756 15 H 3.438222 4.613268 4.863173 4.089758 2.496197 16 H 2.850886 4.206393 4.889498 4.539916 3.568733 17 C 1.480096 2.521205 3.783913 4.267467 4.630872 18 H 2.169872 3.301029 4.514762 4.868541 4.936959 19 H 2.180008 2.686980 4.070748 4.851950 5.557283 11 12 13 14 15 11 H 0.000000 12 H 2.484133 0.000000 13 H 4.308371 2.484404 0.000000 14 C 4.641974 5.373730 4.691556 0.000000 15 H 5.563108 5.931619 4.783234 1.107808 0.000000 16 H 4.951290 5.968408 5.455271 1.105337 1.802545 17 C 2.758162 4.665067 5.353788 2.770760 3.869223 18 H 3.545994 5.429577 5.946746 2.785017 3.867806 19 H 2.465666 4.763816 5.920889 3.871200 4.966133 16 17 18 19 16 H 0.000000 17 C 2.790657 0.000000 18 H 2.364073 1.105358 0.000000 19 H 3.850106 1.102378 1.748642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126044 0.7347787 0.6062574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142834154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 0.000093 -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) = -0.728412413420E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000673275 -0.001919553 0.000150125 2 8 0.000161935 0.004348309 0.002328170 3 8 -0.003229882 0.000539467 0.001465346 4 6 -0.000341918 -0.000139735 -0.000487776 5 6 -0.000817211 -0.000416496 -0.002120124 6 6 -0.000016849 -0.000587422 -0.001851493 7 6 0.000619355 -0.000282318 -0.000681035 8 6 0.001459054 0.000088703 0.001663788 9 6 0.000998837 0.000203778 0.001965194 10 1 -0.000057155 -0.000007422 -0.000055755 11 1 0.000062362 -0.000027935 -0.000083762 12 1 0.000188526 0.000045883 0.000293532 13 1 0.000121863 0.000043031 0.000355313 14 6 -0.000494094 -0.000090238 -0.001293860 15 1 -0.000033943 -0.000028623 -0.000164030 16 1 0.000116908 0.000041715 -0.000069615 17 6 0.000420563 -0.001472642 -0.001191100 18 1 0.000095439 -0.000210137 -0.000058110 19 1 0.000072934 -0.000128364 -0.000164807 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348309 RMS 0.001090088 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005366982 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 5.91604 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.802652 -0.276196 -0.479883 2 8 0 -3.181369 -0.503186 -0.066610 3 8 0 -1.317525 1.347718 -0.320914 4 6 0 2.123099 1.194635 -0.099619 5 6 0 0.881909 0.763449 0.377176 6 6 0 0.616752 -0.617329 0.504866 7 6 0 1.596708 -1.554277 0.153090 8 6 0 2.815035 -1.114830 -0.369929 9 6 0 3.078809 0.253602 -0.495450 10 1 0 2.334773 2.258953 -0.193446 11 1 0 1.401444 -2.618960 0.263699 12 1 0 3.562277 -1.842476 -0.685079 13 1 0 4.029224 0.587372 -0.908774 14 6 0 -0.272703 1.701134 0.598787 15 1 0 -0.052966 2.752187 0.325469 16 1 0 -0.664157 1.671379 1.632380 17 6 0 -0.762764 -1.019431 0.859236 18 1 0 -1.080437 -0.660456 1.855447 19 1 0 -0.925698 -2.109406 0.888804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457113 0.000000 3 O 1.702267 2.639020 0.000000 4 C 4.209450 5.569656 3.451131 0.000000 5 C 3.003711 4.279198 2.380381 1.397787 0.000000 6 C 2.634315 3.842569 2.878324 2.432631 1.411793 7 C 3.686434 4.897253 4.139929 2.810243 2.435776 8 C 4.694511 6.035145 4.810884 2.425999 2.796976 9 C 4.910152 6.320321 4.533796 1.398430 2.418220 10 H 4.860793 6.170358 3.766414 1.089212 2.161702 11 H 4.038278 5.058436 4.844491 3.898242 3.423957 12 H 5.592657 6.903113 5.841440 3.411457 3.886335 13 H 5.911047 7.341063 5.432443 2.157965 3.404447 14 C 2.722886 3.709733 1.436109 2.546406 1.503827 15 H 3.589025 4.531897 1.997362 2.709600 2.198124 16 H 3.090449 3.735192 2.084947 3.316007 2.188652 17 C 1.851217 2.640710 2.702574 3.761608 2.473053 18 H 2.474473 2.851833 2.970778 4.186441 2.839647 19 H 2.450105 2.929302 3.683565 4.603132 3.432565 6 7 8 9 10 6 C 0.000000 7 C 1.400691 0.000000 8 C 2.417690 1.396776 0.000000 9 C 2.796583 2.426037 1.399264 0.000000 10 H 3.422313 3.899429 3.412362 2.160146 0.000000 11 H 2.163430 1.088077 2.159197 3.411960 4.987396 12 H 3.404861 2.156165 1.089568 2.159454 4.309314 13 H 3.885183 3.410476 2.159189 1.088819 2.485366 14 C 2.484999 3.780350 4.289778 3.811212 2.781676 15 H 3.440108 4.614843 4.864446 4.089603 2.492759 16 H 2.854855 4.207692 4.886408 4.532941 3.559840 17 C 1.479975 2.520280 3.784256 4.267724 4.631487 18 H 2.169419 3.296065 4.509264 4.864314 4.938073 19 H 2.180104 2.685512 4.070218 4.851396 5.557382 11 12 13 14 15 11 H 0.000000 12 H 2.484414 0.000000 13 H 4.308188 2.484399 0.000000 14 C 4.645241 5.377040 4.692524 0.000000 15 H 5.564921 5.933138 4.782683 1.108016 0.000000 16 H 4.954493 5.964943 5.446133 1.105638 1.802697 17 C 2.756256 4.665650 5.354514 2.776593 3.874768 18 H 3.539652 5.422753 5.941938 2.794412 3.878487 19 H 2.462923 4.763432 5.920739 3.876949 4.971328 16 17 18 19 16 H 0.000000 17 C 2.801417 0.000000 18 H 2.379181 1.105539 0.000000 19 H 3.862078 1.102482 1.748657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206710 0.7339624 0.6050161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0928063930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -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) = -0.733984407990E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000392866 -0.001268835 0.000170266 2 8 -0.000158341 0.003538740 0.002095398 3 8 -0.002484161 0.000261839 0.001129431 4 6 -0.000187788 -0.000123997 -0.000453586 5 6 -0.000554354 -0.000408758 -0.001783343 6 6 0.000076503 -0.000548528 -0.001605898 7 6 0.000722113 -0.000211477 -0.000540544 8 6 0.001426171 0.000140790 0.001536343 9 6 0.000990684 0.000252959 0.001726038 10 1 -0.000048132 -0.000007186 -0.000058629 11 1 0.000073954 -0.000021742 -0.000071122 12 1 0.000172822 0.000049944 0.000268587 13 1 0.000105927 0.000045107 0.000310878 14 6 -0.000325297 -0.000191796 -0.001110403 15 1 -0.000025437 -0.000033736 -0.000137830 16 1 0.000103080 0.000021702 -0.000066618 17 6 0.000360250 -0.001212486 -0.001183526 18 1 0.000085589 -0.000179042 -0.000064347 19 1 0.000059281 -0.000103497 -0.000161094 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538740 RMS 0.000908713 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006377997 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.18491 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.804473 -0.278681 -0.479483 2 8 0 -3.183239 -0.487353 -0.056321 3 8 0 -1.328456 1.348565 -0.316208 4 6 0 2.122129 1.194165 -0.102361 5 6 0 0.878774 0.760737 0.366222 6 6 0 0.617306 -0.620723 0.494730 7 6 0 1.601528 -1.555649 0.149992 8 6 0 2.824526 -1.113701 -0.360053 9 6 0 3.085489 0.255205 -0.484665 10 1 0 2.331275 2.258880 -0.197853 11 1 0 1.407444 -2.620759 0.258702 12 1 0 3.577465 -1.839685 -0.665319 13 1 0 4.039884 0.591293 -0.886846 14 6 0 -0.274240 1.699627 0.591935 15 1 0 -0.054416 2.749964 0.315205 16 1 0 -0.656927 1.672610 1.629172 17 6 0 -0.760499 -1.026863 0.851189 18 1 0 -1.074280 -0.673697 1.850919 19 1 0 -0.921386 -2.117345 0.875927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457260 0.000000 3 O 1.703285 2.622662 0.000000 4 C 4.210665 5.565658 3.460651 0.000000 5 C 2.999237 4.270389 2.383929 1.397626 0.000000 6 C 2.632698 3.842602 2.884737 2.432042 1.411847 7 C 3.691575 4.906915 4.151699 2.810015 2.436139 8 C 4.705226 6.047959 4.828244 2.426111 2.797668 9 C 4.919023 6.327070 4.550464 1.398523 2.418504 10 H 4.860344 6.162117 3.773104 1.089256 2.161567 11 H 4.043099 5.071984 4.855018 3.898049 3.424262 12 H 5.606828 6.921473 5.861303 3.411623 3.887056 13 H 5.922778 7.350289 5.451436 2.157928 3.404630 14 C 2.720892 3.696673 1.435041 2.545608 1.503962 15 H 3.587049 4.517498 1.996442 2.707807 2.197833 16 H 3.093675 3.726738 2.083377 3.309118 2.187449 17 C 1.849417 2.642785 2.707037 3.761883 2.473444 18 H 2.473862 2.849560 2.974994 4.185838 2.841892 19 H 2.449013 2.939718 3.687740 4.602839 3.432745 6 7 8 9 10 6 C 0.000000 7 C 1.400579 0.000000 8 C 2.417747 1.396850 0.000000 9 C 2.796138 2.425721 1.399119 0.000000 10 H 3.421911 3.899251 3.412318 2.160050 0.000000 11 H 2.163370 1.088092 2.159213 3.411685 4.987262 12 H 3.405014 2.156325 1.089567 2.159454 4.309264 13 H 3.884813 3.410275 2.159077 1.088841 2.484935 14 C 2.487635 3.782941 4.292255 3.812243 2.779431 15 H 3.441652 4.616032 4.865408 4.089329 2.489159 16 H 2.858323 4.208355 4.882731 4.525817 3.551209 17 C 1.479987 2.520013 3.785110 4.268469 4.632026 18 H 2.168760 3.291040 4.503631 4.860194 4.939158 19 H 2.180083 2.684693 4.070234 4.851314 5.557352 11 12 13 14 15 11 H 0.000000 12 H 2.484529 0.000000 13 H 4.308051 2.484464 0.000000 14 C 4.648100 5.379874 4.693278 0.000000 15 H 5.566407 5.934380 4.782057 1.108201 0.000000 16 H 4.957099 5.960787 5.436876 1.105911 1.802836 17 C 2.755271 4.666734 5.355639 2.781620 3.879465 18 H 3.533434 5.415692 5.937190 2.803172 3.888444 19 H 2.461268 4.763632 5.921004 3.881846 4.975615 16 17 18 19 16 H 0.000000 17 C 2.811253 0.000000 18 H 2.393431 1.105733 0.000000 19 H 3.873123 1.102565 1.748744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297912 0.7325354 0.6034031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0494905442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 0.000103 -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) = -0.738738716076E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001158911 -0.000754346 0.000197951 2 8 -0.000376896 0.002791702 0.001947510 3 8 -0.001831946 0.000091838 0.000800044 4 6 -0.000055045 -0.000104441 -0.000382251 5 6 -0.000349854 -0.000380000 -0.001503365 6 6 0.000123128 -0.000494843 -0.001430554 7 6 0.000760200 -0.000149005 -0.000415310 8 6 0.001346604 0.000171089 0.001421431 9 6 0.000946857 0.000276391 0.001507093 10 1 -0.000036188 -0.000006731 -0.000051485 11 1 0.000079159 -0.000015969 -0.000056214 12 1 0.000154154 0.000052230 0.000247407 13 1 0.000090943 0.000044427 0.000268320 14 6 -0.000185155 -0.000240956 -0.000947782 15 1 -0.000017064 -0.000033945 -0.000113652 16 1 0.000089107 0.000006887 -0.000061875 17 6 0.000296057 -0.001011261 -0.001193441 18 1 0.000076680 -0.000159604 -0.000070966 19 1 0.000048171 -0.000083463 -0.000162860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791702 RMS 0.000776462 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007329032 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 6.45373 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.808412 -0.280230 -0.478974 2 8 0 -3.186300 -0.473136 -0.045115 3 8 0 -1.337624 1.348768 -0.312610 4 6 0 2.121914 1.193787 -0.104887 5 6 0 0.876507 0.757893 0.355593 6 6 0 0.618166 -0.624162 0.484265 7 6 0 1.607165 -1.556820 0.147287 8 6 0 2.834737 -1.112240 -0.349557 9 6 0 3.092779 0.257138 -0.473808 10 1 0 2.328349 2.258921 -0.202031 11 1 0 1.414550 -2.622387 0.254240 12 1 0 3.593401 -1.836523 -0.644515 13 1 0 4.050827 0.595590 -0.865191 14 6 0 -0.275101 1.697670 0.585176 15 1 0 -0.055373 2.747426 0.305538 16 1 0 -0.649804 1.672863 1.625628 17 6 0 -0.758352 -1.034064 0.841832 18 1 0 -1.068044 -0.687440 1.845345 19 1 0 -0.917306 -2.125028 0.860862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457403 0.000000 3 O 1.703806 2.609309 0.000000 4 C 4.214276 5.564112 3.469232 0.000000 5 C 2.997163 4.264082 2.387049 1.397528 0.000000 6 C 2.633325 3.844088 2.890083 2.431727 1.411868 7 C 3.699737 4.918200 4.162419 2.809697 2.436216 8 C 4.718879 6.062510 4.844226 2.426055 2.798089 9 C 4.930564 6.335922 4.565754 1.398569 2.418785 10 H 4.861766 6.156306 3.778883 1.089294 2.161452 11 H 4.051023 5.086916 4.864756 3.897758 3.424332 12 H 5.623969 6.941358 5.879732 3.411635 3.887509 13 H 5.936911 7.361434 5.468823 2.157918 3.404845 14 C 2.719476 3.685749 1.434123 2.544752 1.504024 15 H 3.585429 4.505294 1.995624 2.706071 2.197532 16 H 3.096173 3.718938 2.082042 3.302517 2.186272 17 C 1.848085 2.645041 2.710384 3.762384 2.473925 18 H 2.473140 2.847240 2.979193 4.185481 2.844227 19 H 2.447961 2.949216 3.690660 4.602615 3.432826 6 7 8 9 10 6 C 0.000000 7 C 1.400544 0.000000 8 C 2.417988 1.396939 0.000000 9 C 2.796122 2.425541 1.399006 0.000000 10 H 3.421679 3.898975 3.412172 2.159942 0.000000 11 H 2.163340 1.088105 2.159177 3.411475 4.987020 12 H 3.405288 2.156460 1.089567 2.159439 4.309154 13 H 3.884841 3.410200 2.159036 1.088847 2.484629 14 C 2.489782 3.785020 4.294230 3.813029 2.777165 15 H 3.442848 4.616883 4.866098 4.088982 2.485638 16 H 2.861255 4.208355 4.878543 4.518720 3.543049 17 C 1.480094 2.520186 3.786266 4.269581 4.632615 18 H 2.167913 3.285721 4.497750 4.856248 4.940473 19 H 2.179931 2.684214 4.070465 4.851477 5.557250 11 12 13 14 15 11 H 0.000000 12 H 2.484499 0.000000 13 H 4.307953 2.484575 0.000000 14 C 4.650519 5.382190 4.693804 0.000000 15 H 5.567602 5.935380 4.781410 1.108361 0.000000 16 H 4.958975 5.956016 5.427765 1.106146 1.802962 17 C 2.754911 4.668075 5.357043 2.785997 3.883485 18 H 3.526883 5.408222 5.932623 2.811679 3.898053 19 H 2.460266 4.764018 5.921433 3.886059 4.979169 16 17 18 19 16 H 0.000000 17 C 2.820208 0.000000 18 H 2.407121 1.105937 0.000000 19 H 3.883349 1.102647 1.748882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396279 0.7306058 0.6014790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9869200275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742863279343E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.91D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001650997 -0.000363686 0.000203662 2 8 -0.000494304 0.002152365 0.001872179 3 8 -0.001309829 -0.000004255 0.000495007 4 6 0.000047198 -0.000085615 -0.000293296 5 6 -0.000200186 -0.000338942 -0.001268040 6 6 0.000144320 -0.000434495 -0.001289209 7 6 0.000749520 -0.000098475 -0.000317252 8 6 0.001237352 0.000180937 0.001308522 9 6 0.000883573 0.000277354 0.001323108 10 1 -0.000024341 -0.000005888 -0.000040024 11 1 0.000078572 -0.000011105 -0.000043462 12 1 0.000134361 0.000052350 0.000226886 13 1 0.000078489 0.000041808 0.000231297 14 6 -0.000084747 -0.000256604 -0.000813914 15 1 -0.000010332 -0.000031309 -0.000093185 16 1 0.000074515 -0.000003454 -0.000056216 17 6 0.000239127 -0.000856916 -0.001202194 18 1 0.000067984 -0.000147369 -0.000077600 19 1 0.000039727 -0.000066699 -0.000166270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152365 RMS 0.000684793 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008105604 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.72257 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.814117 -0.280887 -0.478424 2 8 0 -3.190164 -0.460836 -0.032799 3 8 0 -1.344959 1.348521 -0.310389 4 6 0 2.122433 1.193510 -0.106947 5 6 0 0.875017 0.755067 0.345478 6 6 0 0.619225 -0.627497 0.473602 7 6 0 1.613284 -1.557781 0.144953 8 6 0 2.845254 -1.110559 -0.338704 9 6 0 3.100416 0.259272 -0.462987 10 1 0 2.326202 2.259060 -0.205484 11 1 0 1.422290 -2.623807 0.250325 12 1 0 3.609500 -1.833154 -0.623198 13 1 0 4.061781 0.600041 -0.844079 14 6 0 -0.275408 1.695436 0.578565 15 1 0 -0.055886 2.744762 0.296631 16 1 0 -0.643161 1.672245 1.621737 17 6 0 -0.756366 -1.041009 0.831235 18 1 0 -1.061955 -0.701789 1.838762 19 1 0 -0.913464 -2.132434 0.843589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457555 0.000000 3 O 1.703912 2.599155 0.000000 4 C 4.219985 5.564715 3.476813 0.000000 5 C 2.997242 4.259954 2.389695 1.397487 0.000000 6 C 2.635840 3.846514 2.894359 2.431612 1.411852 7 C 3.710275 4.930314 4.171946 2.809322 2.436086 8 C 4.734725 6.077992 4.858577 2.425885 2.798303 9 C 4.944153 6.346260 4.579422 1.398576 2.419055 10 H 4.864984 6.152882 3.783849 1.089324 2.161364 11 H 4.061365 5.102287 4.873547 3.897404 3.424230 12 H 5.643236 6.961843 5.896403 3.411536 3.887752 13 H 5.952808 7.373896 5.484331 2.157925 3.405077 14 C 2.718585 3.676830 1.433363 2.543914 1.504028 15 H 3.584221 4.495340 1.994912 2.704502 2.197238 16 H 3.097829 3.711435 2.080969 3.296369 2.185158 17 C 1.847115 2.646985 2.712859 3.763077 2.474522 18 H 2.472299 2.844306 2.983742 4.185484 2.846785 19 H 2.446860 2.957307 3.692547 4.602401 3.432847 6 7 8 9 10 6 C 0.000000 7 C 1.400568 0.000000 8 C 2.418345 1.397026 0.000000 9 C 2.796402 2.425455 1.398925 0.000000 10 H 3.421570 3.898632 3.411964 2.159830 0.000000 11 H 2.163335 1.088115 2.159098 3.411315 4.986704 12 H 3.405630 2.156563 1.089565 2.159417 4.309008 13 H 3.885141 3.410207 2.159049 1.088842 2.484428 14 C 2.491466 3.786634 4.295756 3.813604 2.775028 15 H 3.443723 4.617468 4.866597 4.088633 2.482412 16 H 2.863678 4.207791 4.874051 4.511866 3.535563 17 C 1.480252 2.520571 3.787514 4.270891 4.633300 18 H 2.166922 3.280033 4.491629 4.852527 4.942184 19 H 2.179647 2.683798 4.070627 4.851662 5.557087 11 12 13 14 15 11 H 0.000000 12 H 2.484364 0.000000 13 H 4.307880 2.484710 0.000000 14 C 4.652503 5.384021 4.694146 0.000000 15 H 5.568545 5.936199 4.780819 1.108496 0.000000 16 H 4.960134 5.950856 5.419073 1.106340 1.803078 17 C 2.754859 4.669438 5.358569 2.789856 3.886971 18 H 3.519767 5.400345 5.928328 2.820185 3.907565 19 H 2.459503 4.764266 5.921799 3.889723 4.982133 16 17 18 19 16 H 0.000000 17 C 2.828332 0.000000 18 H 2.420440 1.106149 0.000000 19 H 3.892835 1.102742 1.749047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498037 0.7283266 0.5993419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9100839743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 0.000113 -0.000055 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) = -0.746516202196E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.85D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001919386 -0.000086625 0.000186987 2 8 -0.000525137 0.001644448 0.001843997 3 8 -0.000917959 -0.000056097 0.000227153 4 6 0.000116995 -0.000068837 -0.000200158 5 6 -0.000098180 -0.000294323 -0.001071188 6 6 0.000150600 -0.000375113 -0.001166575 7 6 0.000706605 -0.000060954 -0.000249374 8 6 0.001114251 0.000177049 0.001194697 9 6 0.000811907 0.000263992 0.001177570 10 1 -0.000014323 -0.000004707 -0.000027472 11 1 0.000073951 -0.000007372 -0.000034545 12 1 0.000115495 0.000050380 0.000205921 13 1 0.000068555 0.000038188 0.000201372 14 6 -0.000023084 -0.000252631 -0.000710136 15 1 -0.000005620 -0.000027494 -0.000076894 16 1 0.000059856 -0.000010124 -0.000050626 17 6 0.000192411 -0.000738610 -0.001198892 18 1 0.000059540 -0.000138801 -0.000083410 19 1 0.000033523 -0.000052367 -0.000168428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919386 RMS 0.000621089 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008694996 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 6.99150 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.821124 -0.280792 -0.477910 2 8 0 -3.194389 -0.450404 -0.019279 3 8 0 -1.350610 1.347967 -0.309675 4 6 0 2.123576 1.193332 -0.108359 5 6 0 0.874146 0.752367 0.336013 6 6 0 0.620397 -0.630637 0.462906 7 6 0 1.619564 -1.558552 0.142878 8 6 0 2.855707 -1.108763 -0.327782 9 6 0 3.108158 0.261501 -0.452231 10 1 0 2.324873 2.259282 -0.207892 11 1 0 1.430200 -2.625023 0.246776 12 1 0 3.625249 -1.829717 -0.601953 13 1 0 4.072542 0.604483 -0.823554 14 6 0 -0.275352 1.693065 0.572096 15 1 0 -0.056075 2.742108 0.288488 16 1 0 -0.637322 1.670930 1.617480 17 6 0 -0.754549 -1.047688 0.819604 18 1 0 -1.056201 -0.716692 1.831284 19 1 0 -0.909850 -2.139542 0.824384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457726 0.000000 3 O 1.703685 2.591908 0.000000 4 C 4.227324 5.566915 3.483447 0.000000 5 C 2.999062 4.257448 2.391901 1.397494 0.000000 6 C 2.639801 3.849360 2.897692 2.431615 1.411804 7 C 3.722416 4.942512 4.180261 2.808916 2.435836 8 C 4.751928 6.093625 4.871237 2.425655 2.798395 9 C 4.959089 6.357386 4.591442 1.398556 2.419316 10 H 4.869721 6.151441 3.788143 1.089347 2.161304 11 H 4.073291 5.117282 4.881310 3.897015 3.424022 12 H 5.663703 6.982082 5.911199 3.411375 3.887866 13 H 5.969797 7.387010 5.497946 2.157942 3.405319 14 C 2.718094 3.669462 1.432757 2.543149 1.503993 15 H 3.583391 4.487301 1.994305 2.703160 2.196961 16 H 3.098591 3.703731 2.080147 3.290771 2.184137 17 C 1.846416 2.648261 2.714723 3.763893 2.475219 18 H 2.471334 2.840306 2.988845 4.185855 2.849598 19 H 2.445678 2.963794 3.693653 4.602144 3.432825 6 7 8 9 10 6 C 0.000000 7 C 1.400636 0.000000 8 C 2.418761 1.397097 0.000000 9 C 2.796845 2.425419 1.398872 0.000000 10 H 3.421526 3.898250 3.411728 2.159715 0.000000 11 H 2.163347 1.088124 2.158988 3.411184 4.986341 12 H 3.406003 2.156635 1.089559 2.159396 4.308848 13 H 3.885590 3.410251 2.159095 1.088831 2.484300 14 C 2.492765 3.787869 4.296924 3.814022 2.773113 15 H 3.444335 4.617862 4.866978 4.088331 2.479602 16 H 2.865677 4.206845 4.869496 4.505421 3.528844 17 C 1.480419 2.520983 3.788690 4.272242 4.634074 18 H 2.165835 3.274013 4.485343 4.849040 4.944322 19 H 2.179247 2.683270 4.070554 4.851715 5.556859 11 12 13 14 15 11 H 0.000000 12 H 2.484168 0.000000 13 H 4.307817 2.484856 0.000000 14 C 4.654098 5.385450 4.694362 0.000000 15 H 5.569278 5.936886 4.780330 1.108607 0.000000 16 H 4.960715 5.945580 5.410986 1.106498 1.803189 17 C 2.754859 4.670656 5.360079 2.793316 3.890052 18 H 3.512062 5.392165 5.924328 2.828817 3.917112 19 H 2.458690 4.764195 5.921959 3.892957 4.984639 16 17 18 19 16 H 0.000000 17 C 2.835707 0.000000 18 H 2.433497 1.106367 0.000000 19 H 3.901663 1.102854 1.749220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600030 0.7258582 0.5970997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8251330994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 0.000117 -0.000055 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) = -0.749813886864E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002026949 0.000092586 0.000160330 2 8 -0.000493908 0.001266793 0.001835426 3 8 -0.000633686 -0.000085863 0.000001425 4 6 0.000158679 -0.000054000 -0.000110890 5 6 -0.000033376 -0.000252133 -0.000907639 6 6 0.000147409 -0.000321448 -0.001057617 7 6 0.000646487 -0.000034903 -0.000208758 8 6 0.000989534 0.000166628 0.001081658 9 6 0.000738611 0.000244877 0.001065673 10 1 -0.000006706 -0.000003359 -0.000015358 11 1 0.000067211 -0.000004721 -0.000029479 12 1 0.000098801 0.000046902 0.000184809 13 1 0.000060369 0.000034350 0.000178254 14 6 0.000008092 -0.000238606 -0.000632674 15 1 -0.000002717 -0.000023615 -0.000064477 16 1 0.000045967 -0.000013980 -0.000045926 17 6 0.000155414 -0.000647524 -0.001179227 18 1 0.000051743 -0.000131742 -0.000087604 19 1 0.000029022 -0.000040241 -0.000167928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026949 RMS 0.000573842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009181719 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 7.26052 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.828988 -0.280141 -0.477470 2 8 0 -3.198598 -0.441540 -0.004567 3 8 0 -1.354814 1.347180 -0.310479 4 6 0 2.125191 1.193248 -0.109019 5 6 0 0.873721 0.749848 0.327251 6 6 0 0.621611 -0.633546 0.452308 7 6 0 1.625762 -1.559164 0.140911 8 6 0 2.865835 -1.106920 -0.317031 9 6 0 3.115826 0.263761 -0.441513 10 1 0 2.324282 2.259582 -0.209077 11 1 0 1.437938 -2.626060 0.243326 12 1 0 3.640309 -1.826291 -0.581258 13 1 0 4.082987 0.608843 -0.803506 14 6 0 -0.275124 1.690653 0.565726 15 1 0 -0.056077 2.739537 0.280997 16 1 0 -0.632499 1.669108 1.612834 17 6 0 -0.752893 -1.054120 0.807196 18 1 0 -1.050876 -0.732030 1.823072 19 1 0 -0.906435 -2.146354 0.803669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457916 0.000000 3 O 1.703203 2.587014 0.000000 4 C 4.235818 5.570114 3.489229 0.000000 5 C 3.002180 4.255971 2.393716 1.397538 0.000000 6 C 2.644772 3.852220 2.900238 2.431670 1.411729 7 C 3.735451 4.954261 4.187413 2.808499 2.435534 8 C 4.769766 6.108823 4.882268 2.425407 2.798430 9 C 4.974766 6.368698 4.601912 1.398519 2.419569 10 H 4.875641 6.151430 3.791901 1.089365 2.161267 11 H 4.086036 5.131379 4.888026 3.896611 3.423761 12 H 5.684590 7.001483 5.924146 3.411189 3.887916 13 H 5.987323 7.400209 5.509801 2.157964 3.405567 14 C 2.717863 3.663084 1.432285 2.542480 1.503938 15 H 3.582867 4.480651 1.993795 2.702045 2.196707 16 H 3.098471 3.695359 2.079545 3.285739 2.183223 17 C 1.845912 2.648714 2.716201 3.764768 2.475988 18 H 2.470254 2.835023 2.994584 4.186535 2.852633 19 H 2.444417 2.968779 3.694205 4.601815 3.432771 6 7 8 9 10 6 C 0.000000 7 C 1.400734 0.000000 8 C 2.419195 1.397146 0.000000 9 C 2.797352 2.425399 1.398841 0.000000 10 H 3.421507 3.897851 3.411491 2.159599 0.000000 11 H 2.163371 1.088133 2.158859 3.411066 4.985957 12 H 3.406382 2.156684 1.089550 2.159381 4.308689 13 H 3.886093 3.410298 2.159157 1.088817 2.484216 14 C 2.493773 3.788819 4.297825 3.814327 2.771446 15 H 3.444749 4.618120 4.867283 4.088087 2.477224 16 H 2.867374 4.205715 4.865086 4.499476 3.522865 17 C 1.480570 2.521310 3.789705 4.273530 4.634915 18 H 2.164696 3.267753 4.478974 4.845755 4.946824 19 H 2.178754 2.682548 4.070186 4.851568 5.556570 11 12 13 14 15 11 H 0.000000 12 H 2.483950 0.000000 13 H 4.307753 2.485002 0.000000 14 C 4.655377 5.386566 4.694491 0.000000 15 H 5.569841 5.937469 4.779943 1.108696 0.000000 16 H 4.960920 5.940434 5.403580 1.106624 1.803294 17 C 2.754757 4.671646 5.361487 2.796489 3.892848 18 H 3.503875 5.383812 5.920592 2.837623 3.926754 19 H 2.457680 4.763754 5.921863 3.895870 4.986805 16 17 18 19 16 H 0.000000 17 C 2.842449 0.000000 18 H 2.446365 1.106589 0.000000 19 H 3.909929 1.102980 1.749388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700194 0.7233325 0.5948435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7377216529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 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) = -0.752834232795E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002031453 0.000194249 0.000135762 2 8 -0.000426707 0.001001148 0.001826168 3 8 -0.000428453 -0.000107131 -0.000183815 4 6 0.000179229 -0.000040652 -0.000029541 5 6 0.000005372 -0.000215148 -0.000771731 6 6 0.000138388 -0.000275386 -0.000960586 7 6 0.000580486 -0.000017401 -0.000189480 8 6 0.000871037 0.000154768 0.000972179 9 6 0.000667648 0.000225742 0.000979362 10 1 -0.000001354 -0.000002028 -0.000004302 11 1 0.000059827 -0.000002919 -0.000027507 12 1 0.000084576 0.000042706 0.000164280 13 1 0.000053234 0.000030786 0.000160652 14 6 0.000018746 -0.000220647 -0.000575447 15 1 -0.000001204 -0.000020221 -0.000055250 16 1 0.000033438 -0.000015833 -0.000042428 17 6 0.000126506 -0.000576609 -0.001143831 18 1 0.000044942 -0.000125173 -0.000089859 19 1 0.000025743 -0.000030252 -0.000164626 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031453 RMS 0.000535579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009661795 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 7.52961 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.837359 -0.279130 -0.477104 2 8 0 -3.202536 -0.433840 0.011241 3 8 0 -1.357811 1.346178 -0.312744 4 6 0 2.127136 1.193262 -0.108880 5 6 0 0.873591 0.747522 0.319198 6 6 0 0.622820 -0.636231 0.441885 7 6 0 1.631726 -1.559647 0.138904 8 6 0 2.875490 -1.105060 -0.306624 9 6 0 3.123301 0.266032 -0.430787 10 1 0 2.324302 2.259964 -0.208959 11 1 0 1.445299 -2.626950 0.239705 12 1 0 3.654505 -1.822904 -0.561440 13 1 0 4.093056 0.613112 -0.783778 14 6 0 -0.274869 1.688257 0.559397 15 1 0 -0.056008 2.737073 0.274001 16 1 0 -0.628798 1.666949 1.607784 17 6 0 -0.751375 -1.060342 0.794261 18 1 0 -1.045991 -0.747680 1.814303 19 1 0 -0.903180 -2.152892 0.781879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458123 0.000000 3 O 1.702530 2.583881 0.000000 4 C 4.245086 5.573804 3.494253 0.000000 5 C 3.006220 4.255028 2.395181 1.397609 0.000000 6 C 2.650386 3.854837 2.902122 2.431738 1.411634 7 C 3.748833 4.965262 4.193464 2.808084 2.435222 8 C 4.787710 6.123232 4.891773 2.425164 2.798449 9 C 4.990741 6.379767 4.610967 1.398472 2.419815 10 H 4.882451 6.152317 3.795225 1.089378 2.161248 11 H 4.099014 5.144346 4.893707 3.896207 3.423482 12 H 5.705342 7.019720 5.935339 3.411000 3.887943 13 H 6.004995 7.413084 5.520073 2.157985 3.405815 14 C 2.717779 3.657185 1.431926 2.541898 1.503874 15 H 3.582576 4.474860 1.993377 2.701124 2.196477 16 H 3.097516 3.685972 2.079131 3.281233 2.182423 17 C 1.845541 2.648360 2.717455 3.765663 2.476806 18 H 2.469078 2.828464 3.000967 4.187436 2.855829 19 H 2.443094 2.972551 3.694371 4.601414 3.432694 6 7 8 9 10 6 C 0.000000 7 C 1.400852 0.000000 8 C 2.419625 1.397173 0.000000 9 C 2.797863 2.425376 1.398829 0.000000 10 H 3.421488 3.897448 3.411266 2.159484 0.000000 11 H 2.163403 1.088141 2.158719 3.410952 4.985567 12 H 3.406753 2.156715 1.089539 2.159376 4.308538 13 H 3.886597 3.410332 2.159226 1.088802 2.484156 14 C 2.494574 3.789565 4.298532 3.814544 2.770002 15 H 3.445021 4.618279 4.867524 4.087881 2.475228 16 H 2.868886 4.204581 4.860970 4.494061 3.517531 17 C 1.480693 2.521502 3.790527 4.274707 4.635803 18 H 2.163535 3.261353 4.472590 4.842627 4.949585 19 H 2.178196 2.681624 4.069538 4.851217 5.556231 11 12 13 14 15 11 H 0.000000 12 H 2.483730 0.000000 13 H 4.307682 2.485142 0.000000 14 C 4.656414 5.387440 4.694552 0.000000 15 H 5.570264 5.937951 4.779627 1.108768 0.000000 16 H 4.960956 5.935595 5.396855 1.106723 1.803395 17 C 2.754482 4.672388 5.362757 2.799466 3.895454 18 H 3.495360 5.375400 5.917058 2.846613 3.936509 19 H 2.456428 4.762971 5.921523 3.898551 4.988727 16 17 18 19 16 H 0.000000 17 C 2.848677 0.000000 18 H 2.459092 1.106816 0.000000 19 H 3.917728 1.103116 1.749547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797441 0.7208402 0.5926375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6520865235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000121 -0.000051 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) = -0.755627867861E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.17D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001976117 0.000239276 0.000119710 2 8 -0.000344368 0.000822924 0.001805711 3 8 -0.000278102 -0.000126679 -0.000333408 4 6 0.000185413 -0.000028493 0.000042345 5 6 0.000027273 -0.000183944 -0.000657974 6 6 0.000126325 -0.000236847 -0.000874229 7 6 0.000515734 -0.000005637 -0.000185026 8 6 0.000762789 0.000144124 0.000868438 9 6 0.000601236 0.000209188 0.000910916 10 1 0.000002153 -0.000000830 0.000005499 11 1 0.000052696 -0.000001672 -0.000027680 12 1 0.000072631 0.000038414 0.000144927 13 1 0.000046770 0.000027694 0.000147089 14 6 0.000017211 -0.000202330 -0.000532440 15 1 -0.000000653 -0.000017464 -0.000048456 16 1 0.000022496 -0.000016380 -0.000040043 17 6 0.000103940 -0.000520390 -0.001096025 18 1 0.000039262 -0.000118737 -0.000090315 19 1 0.000023311 -0.000022217 -0.000159038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976117 RMS 0.000502435 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010194534 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 7.79876 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.845995 -0.277934 -0.476785 2 8 0 -3.206055 -0.426905 0.027998 3 8 0 -1.359795 1.344942 -0.316386 4 6 0 2.129296 1.193375 -0.107928 5 6 0 0.873644 0.745380 0.311830 6 6 0 0.623991 -0.638713 0.431678 7 6 0 1.637375 -1.560024 0.136733 8 6 0 2.884601 -1.103188 -0.296672 9 6 0 3.130517 0.268321 -0.420014 10 1 0 2.324797 2.260441 -0.207515 11 1 0 1.452185 -2.627723 0.235691 12 1 0 3.667773 -1.819554 -0.542698 13 1 0 4.102720 0.617316 -0.764228 14 6 0 -0.274689 1.685899 0.553059 15 1 0 -0.055956 2.734716 0.267349 16 1 0 -0.626248 1.664586 1.602323 17 6 0 -0.749975 -1.066394 0.781013 18 1 0 -1.041507 -0.763534 1.805139 19 1 0 -0.900044 -2.159185 0.759394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458342 0.000000 3 O 1.701718 2.581998 0.000000 4 C 4.254850 5.577611 3.498597 0.000000 5 C 3.010901 4.254263 2.396326 1.397697 0.000000 6 C 2.656369 3.857080 2.903427 2.431803 1.411525 7 C 3.762184 4.975399 4.198473 2.807678 2.434920 8 C 4.805416 6.136681 4.899859 2.424936 2.798468 9 C 5.006725 6.390321 4.618740 1.398417 2.420053 10 H 4.889925 6.153667 3.798185 1.089388 2.161244 11 H 4.111827 5.156155 4.898375 3.895811 3.423204 12 H 5.725607 7.036667 5.944888 3.410819 3.887964 13 H 6.022567 7.425376 5.528930 2.158003 3.406058 14 C 2.717761 3.651374 1.431657 2.541383 1.503808 15 H 3.582463 4.469481 1.993042 2.700349 2.196268 16 H 3.095782 3.675355 2.078872 3.277197 2.181740 17 C 1.845260 2.647320 2.718585 3.766560 2.477659 18 H 2.467830 2.820783 3.007963 4.188473 2.859125 19 H 2.441734 2.975469 3.694262 4.600957 3.432605 6 7 8 9 10 6 C 0.000000 7 C 1.400984 0.000000 8 C 2.420039 1.397180 0.000000 9 C 2.798350 2.425343 1.398829 0.000000 10 H 3.421462 3.897052 3.411059 2.159371 0.000000 11 H 2.163441 1.088149 2.158572 3.410838 4.985181 12 H 3.407111 2.156734 1.089527 2.159379 4.308398 13 H 3.887076 3.410348 2.159296 1.088788 2.484109 14 C 2.495232 3.790164 4.299089 3.814687 2.768736 15 H 3.445193 4.618357 4.867699 4.087687 2.473543 16 H 2.870313 4.203577 4.857243 4.489175 3.512723 17 C 1.480787 2.521549 3.791161 4.275764 4.636728 18 H 2.162373 3.254902 4.466240 4.839609 4.952495 19 H 2.177594 2.680521 4.068653 4.850692 5.555862 11 12 13 14 15 11 H 0.000000 12 H 2.483517 0.000000 13 H 4.307604 2.485275 0.000000 14 C 4.657269 5.388126 4.694553 0.000000 15 H 5.570569 5.938325 4.779343 1.108824 0.000000 16 H 4.960996 5.931186 5.390777 1.106798 1.803488 17 C 2.754021 4.672897 5.363889 2.802316 3.897942 18 H 3.486670 5.367014 5.913668 2.855772 3.946373 19 H 2.454949 4.761906 5.920982 3.901066 4.990477 16 17 18 19 16 H 0.000000 17 C 2.854489 0.000000 18 H 2.471708 1.107045 0.000000 19 H 3.925139 1.103259 1.749696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891322 0.7184354 0.5905218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5709668341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 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) = -0.758228905461E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001889354 0.000246173 0.000113421 2 8 -0.000260172 0.000708377 0.001771095 3 8 -0.000165464 -0.000146951 -0.000452728 4 6 0.000182527 -0.000017404 0.000104521 5 6 0.000038800 -0.000158104 -0.000561831 6 6 0.000113130 -0.000204823 -0.000797277 7 6 0.000456020 0.000002477 -0.000189688 8 6 0.000666258 0.000135545 0.000771827 9 6 0.000540351 0.000195753 0.000854431 10 1 0.000004267 0.000000164 0.000014018 11 1 0.000046259 -0.000000747 -0.000029142 12 1 0.000062638 0.000034385 0.000127079 13 1 0.000040841 0.000025082 0.000136310 14 6 0.000009197 -0.000185451 -0.000498933 15 1 -0.000000722 -0.000015307 -0.000043409 16 1 0.000013143 -0.000016143 -0.000038518 17 6 0.000086188 -0.000474813 -0.001039963 18 1 0.000034647 -0.000112365 -0.000089333 19 1 0.000021447 -0.000015849 -0.000151880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889354 RMS 0.000472683 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010794853 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.06794 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.854733 -0.276689 -0.476480 2 8 0 -3.209083 -0.420393 0.045543 3 8 0 -1.360916 1.343440 -0.321307 4 6 0 2.131581 1.193593 -0.106176 5 6 0 0.873804 0.743403 0.305117 6 6 0 0.625103 -0.641020 0.421709 7 6 0 1.642675 -1.560311 0.134309 8 6 0 2.893148 -1.101296 -0.287246 9 6 0 3.137440 0.270641 -0.409171 10 1 0 2.325649 2.261021 -0.204761 11 1 0 1.458566 -2.628400 0.231126 12 1 0 3.680114 -1.816227 -0.525149 13 1 0 4.111973 0.621493 -0.744756 14 6 0 -0.274648 1.683588 0.546679 15 1 0 -0.055982 2.732450 0.260918 16 1 0 -0.624833 1.662115 1.596457 17 6 0 -0.748674 -1.072311 0.767626 18 1 0 -1.037366 -0.779502 1.795721 19 1 0 -0.896991 -2.165260 0.736521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458569 0.000000 3 O 1.700808 2.580970 0.000000 4 C 4.264921 5.581278 3.502324 0.000000 5 C 3.016022 4.253441 2.397170 1.397797 0.000000 6 C 2.662530 3.858906 2.904208 2.431860 1.411408 7 C 3.775264 4.984662 4.202489 2.807285 2.434633 8 C 4.822671 6.149114 4.906623 2.424724 2.798492 9 C 5.022538 6.400207 4.625346 1.398356 2.420281 10 H 4.897897 6.155152 3.800830 1.089396 2.161249 11 H 4.124222 5.166884 4.902058 3.895428 3.422934 12 H 5.745179 7.052310 5.952901 3.410647 3.887985 13 H 6.039891 7.436932 5.536518 2.158016 3.406294 14 C 2.717757 3.645378 1.431460 2.540916 1.503742 15 H 3.582481 4.464173 1.992784 2.699680 2.196079 16 H 3.093328 3.663402 2.078747 3.273575 2.181170 17 C 1.845042 2.645753 2.719645 3.767456 2.478541 18 H 2.466537 2.812194 3.015521 4.189575 2.862465 19 H 2.440357 2.977882 3.693941 4.600465 3.432512 6 7 8 9 10 6 C 0.000000 7 C 1.401124 0.000000 8 C 2.420434 1.397170 0.000000 9 C 2.798807 2.425299 1.398840 0.000000 10 H 3.421427 3.896666 3.410870 2.159260 0.000000 11 H 2.163484 1.088156 2.158421 3.410724 4.984804 12 H 3.407455 2.156742 1.089514 2.159389 4.308268 13 H 3.887524 3.410345 2.159364 1.088774 2.484069 14 C 2.495790 3.790654 4.299528 3.814762 2.767605 15 H 3.445290 4.618361 4.867798 4.087477 2.472099 16 H 2.871725 4.202797 4.853964 4.484801 3.508336 17 C 1.480856 2.521465 3.791631 4.276711 4.637683 18 H 2.161223 3.248472 4.459960 4.836667 4.955459 19 H 2.176967 2.679277 4.067587 4.850036 5.555482 11 12 13 14 15 11 H 0.000000 12 H 2.483315 0.000000 13 H 4.307519 2.485399 0.000000 14 C 4.657987 5.388661 4.694496 0.000000 15 H 5.570768 5.938584 4.779055 1.108867 0.000000 16 H 4.961170 5.927280 5.385305 1.106854 1.803572 17 C 2.753390 4.673205 5.364901 2.805084 3.900357 18 H 3.477939 5.358718 5.910372 2.865075 3.956328 19 H 2.453278 4.760623 5.920295 3.903457 4.992099 16 17 18 19 16 H 0.000000 17 C 2.859962 0.000000 18 H 2.484226 1.107276 0.000000 19 H 3.932220 1.103404 1.749838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981724 0.7161465 0.5885191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4959322679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000049 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) = -0.760662104998E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001788227 0.000229610 0.000115140 2 8 -0.000181005 0.000637821 0.001723634 3 8 -0.000079426 -0.000168055 -0.000546359 4 6 0.000174127 -0.000007437 0.000157316 5 6 0.000044055 -0.000136781 -0.000479910 6 6 0.000100055 -0.000178207 -0.000728557 7 6 0.000402752 0.000008265 -0.000198991 8 6 0.000581459 0.000129050 0.000683067 9 6 0.000485239 0.000184870 0.000805846 10 1 0.000005375 0.000000932 0.000021311 11 1 0.000040671 0.000000034 -0.000031209 12 1 0.000054290 0.000030762 0.000110874 13 1 0.000035398 0.000022866 0.000127407 14 6 -0.000001755 -0.000170660 -0.000471654 15 1 -0.000001157 -0.000013654 -0.000039592 16 1 0.000005267 -0.000015481 -0.000037613 17 6 0.000071994 -0.000436984 -0.000979575 18 1 0.000030925 -0.000106113 -0.000087308 19 1 0.000019964 -0.000010839 -0.000143827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788227 RMS 0.000445587 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011444285 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.33713 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.863466 -0.275490 -0.476154 2 8 0 -3.211592 -0.414041 0.063717 3 8 0 -1.361294 1.341642 -0.327401 4 6 0 2.133926 1.193916 -0.103653 5 6 0 0.874017 0.741571 0.299025 6 6 0 0.626146 -0.643177 0.411990 7 6 0 1.647623 -1.560517 0.131578 8 6 0 2.901138 -1.099376 -0.278386 9 6 0 3.144051 0.273006 -0.398252 10 1 0 2.326759 2.261712 -0.200736 11 1 0 1.464457 -2.628998 0.225917 12 1 0 3.691563 -1.812906 -0.508849 13 1 0 4.120812 0.625674 -0.725308 14 6 0 -0.274782 1.681319 0.540235 15 1 0 -0.056130 2.730255 0.254617 16 1 0 -0.624511 1.659602 1.590200 17 6 0 -0.747457 -1.078122 0.754229 18 1 0 -1.033509 -0.795513 1.786159 19 1 0 -0.893993 -2.171140 0.713498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458801 0.000000 3 O 1.699830 2.580503 0.000000 4 C 4.275167 5.584631 3.505488 0.000000 5 C 3.021445 4.252412 2.397730 1.397904 0.000000 6 C 2.668738 3.860315 2.904500 2.431912 1.411286 7 C 3.787925 4.993094 4.205564 2.806907 2.434362 8 C 4.839354 6.160534 4.912158 2.424528 2.798519 9 C 5.038070 6.409341 4.630890 1.398291 2.420497 10 H 4.906244 6.156534 3.803197 1.089402 2.161261 11 H 4.136057 5.176657 4.904794 3.895058 3.422674 12 H 5.763946 7.066697 5.959486 3.410484 3.888005 13 H 6.056876 7.447665 5.542962 2.158025 3.406518 14 C 2.717732 3.639019 1.431322 2.540477 1.503677 15 H 3.582596 4.458697 1.992597 2.699081 2.195908 16 H 3.090212 3.650087 2.078735 3.270316 2.180710 17 C 1.844868 2.643818 2.720658 3.768353 2.479449 18 H 2.465220 2.802922 3.023576 4.190687 2.865807 19 H 2.438983 2.980081 3.693437 4.599960 3.432424 6 7 8 9 10 6 C 0.000000 7 C 1.401271 0.000000 8 C 2.420810 1.397147 0.000000 9 C 2.799237 2.425247 1.398859 0.000000 10 H 3.421387 3.896292 3.410696 2.159150 0.000000 11 H 2.163533 1.088164 2.158267 3.410608 4.984439 12 H 3.407784 2.156742 1.089501 2.159405 4.308148 13 H 3.887944 3.410329 2.159430 1.088761 2.484033 14 C 2.496277 3.791061 4.299868 3.814776 2.766569 15 H 3.445332 4.618295 4.867813 4.087233 2.470838 16 H 2.873171 4.202301 4.851161 4.480920 3.504280 17 C 1.480908 2.521271 3.791964 4.277568 4.638669 18 H 2.160093 3.242120 4.453776 4.833776 4.958404 19 H 2.176328 2.677929 4.066390 4.849292 5.555109 11 12 13 14 15 11 H 0.000000 12 H 2.483121 0.000000 13 H 4.307428 2.485514 0.000000 14 C 4.658602 5.389070 4.694382 0.000000 15 H 5.570871 5.938721 4.778740 1.108897 0.000000 16 H 4.961566 5.923919 5.380396 1.106891 1.803645 17 C 2.752615 4.673347 5.365816 2.807798 3.902728 18 H 3.469273 5.350557 5.907136 2.874490 3.966350 19 H 2.451459 4.759179 5.919509 3.905750 4.993622 16 17 18 19 16 H 0.000000 17 C 2.865152 0.000000 18 H 2.496652 1.107507 0.000000 19 H 3.939012 1.103549 1.749976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068673 0.7139863 0.5866407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4277636106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000153 0.000121 -0.000048 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) = -0.762946798795E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001682523 0.000200510 0.000122232 2 8 -0.000109537 0.000596101 0.001666215 3 8 -0.000012975 -0.000189093 -0.000617970 4 6 0.000162559 0.000001296 0.000201234 5 6 0.000045468 -0.000119205 -0.000409811 6 6 0.000087715 -0.000155942 -0.000667050 7 6 0.000356175 0.000012524 -0.000209789 8 6 0.000507645 0.000124176 0.000602555 9 6 0.000435616 0.000175758 0.000762591 10 1 0.000005765 0.000001452 0.000027429 11 1 0.000035920 0.000000756 -0.000033409 12 1 0.000047305 0.000027588 0.000096349 13 1 0.000030433 0.000020946 0.000119764 14 6 -0.000013609 -0.000157982 -0.000448510 15 1 -0.000001789 -0.000012399 -0.000036633 16 1 -0.000001260 -0.000014606 -0.000037136 17 6 0.000060447 -0.000404923 -0.000918039 18 1 0.000027915 -0.000100055 -0.000084599 19 1 0.000018729 -0.000006900 -0.000135423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682523 RMS 0.000420790 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012123700 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.60634 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.872124 -0.274404 -0.475781 2 8 0 -3.213577 -0.407659 0.082372 3 8 0 -1.361029 1.339528 -0.334556 4 6 0 2.136279 1.194341 -0.100401 5 6 0 0.874247 0.739865 0.293518 6 6 0 0.627116 -0.645207 0.402525 7 6 0 1.652230 -1.560651 0.128514 8 6 0 2.908593 -1.097420 -0.270107 9 6 0 3.150345 0.275425 -0.387262 10 1 0 2.328041 2.262512 -0.195507 11 1 0 1.469888 -2.629526 0.220023 12 1 0 3.702172 -1.809581 -0.493807 13 1 0 4.129238 0.629878 -0.705859 14 6 0 -0.275108 1.679088 0.533718 15 1 0 -0.056426 2.728115 0.248377 16 1 0 -0.625214 1.657094 1.583575 17 6 0 -0.746310 -1.083846 0.740920 18 1 0 -1.029886 -0.811515 1.776538 19 1 0 -0.891032 -2.176845 0.690496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459036 0.000000 3 O 1.698805 2.580392 0.000000 4 C 4.285488 5.587554 3.508143 0.000000 5 C 3.027063 4.251081 2.398026 1.398015 0.000000 6 C 2.674904 3.861327 2.904338 2.431963 1.411162 7 C 3.800089 5.000759 4.207755 2.806544 2.434103 8 C 4.855400 6.170978 4.916557 2.424343 2.798545 9 C 5.053250 6.417683 4.635470 1.398223 2.420700 10 H 4.914863 6.157641 3.805321 1.089406 2.161276 11 H 4.147263 5.185604 4.906632 3.894702 3.422424 12 H 5.781857 7.079898 5.964751 3.410329 3.888023 13 H 6.073467 7.457527 5.548378 2.158028 3.406732 14 C 2.717660 3.632192 1.431232 2.540054 1.503613 15 H 3.582775 4.452890 1.992479 2.698529 2.195752 16 H 3.086489 3.635442 2.078821 3.267378 2.180353 17 C 1.844726 2.641650 2.721630 3.769254 2.480382 18 H 2.463898 2.793171 3.032055 4.191773 2.869120 19 H 2.437627 2.982289 3.692764 4.599459 3.432346 6 7 8 9 10 6 C 0.000000 7 C 1.401421 0.000000 8 C 2.421171 1.397115 0.000000 9 C 2.799645 2.425190 1.398883 0.000000 10 H 3.421347 3.895932 3.410535 2.159043 0.000000 11 H 2.163584 1.088171 2.158112 3.410494 4.984087 12 H 3.408101 2.156737 1.089488 2.159425 4.308035 13 H 3.888344 3.410302 2.159494 1.088748 2.484002 14 C 2.496711 3.791402 4.300126 3.814735 2.765599 15 H 3.445328 4.618158 4.867739 4.086943 2.469717 16 H 2.874682 4.202123 4.848843 4.477505 3.500482 17 C 1.480951 2.520988 3.792187 4.278356 4.639681 18 H 2.158987 3.235882 4.447709 4.830921 4.961277 19 H 2.175688 2.676509 4.065104 4.848496 5.554757 11 12 13 14 15 11 H 0.000000 12 H 2.482933 0.000000 13 H 4.307332 2.485621 0.000000 14 C 4.659139 5.389377 4.694216 0.000000 15 H 5.570885 5.938736 4.778383 1.108918 0.000000 16 H 4.962242 5.921117 5.376011 1.106913 1.803707 17 C 2.751726 4.673354 5.366656 2.810475 3.905071 18 H 3.460748 5.342563 5.903937 2.883989 3.976416 19 H 2.449533 4.757624 5.918667 3.907961 4.995064 16 17 18 19 16 H 0.000000 17 C 2.870102 0.000000 18 H 2.508990 1.107738 0.000000 19 H 3.945547 1.103691 1.750112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152232 0.7119585 0.5848911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3667399995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 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) = -0.765098758096E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001577599 0.000166392 0.000132256 2 8 -0.000046155 0.000572213 0.001601828 3 8 0.000038279 -0.000208912 -0.000670403 4 6 0.000149285 0.000008668 0.000236807 5 6 0.000044462 -0.000104693 -0.000349834 6 6 0.000076426 -0.000137211 -0.000611897 7 6 0.000315872 0.000015720 -0.000220005 8 6 0.000443751 0.000120404 0.000530399 9 6 0.000391022 0.000167678 0.000723080 10 1 0.000005654 0.000001724 0.000032436 11 1 0.000031925 0.000001467 -0.000035431 12 1 0.000041442 0.000024848 0.000083483 13 1 0.000025933 0.000019237 0.000112990 14 6 -0.000025188 -0.000147137 -0.000428209 15 1 -0.000002502 -0.000011444 -0.000034291 16 1 -0.000006567 -0.000013636 -0.000036943 17 6 0.000050854 -0.000377266 -0.000857706 18 1 0.000025449 -0.000094265 -0.000081499 19 1 0.000017656 -0.000003788 -0.000127062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601828 RMS 0.000398023 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012816431 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.87556 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.880660 -0.273464 -0.475344 2 8 0 -3.215040 -0.401121 0.101380 3 8 0 -1.360209 1.337090 -0.342654 4 6 0 2.138600 1.194861 -0.096473 5 6 0 0.874467 0.738266 0.288554 6 6 0 0.628009 -0.647128 0.393314 7 6 0 1.656518 -1.560719 0.125117 8 6 0 2.915544 -1.095426 -0.262402 9 6 0 3.156320 0.277900 -0.376216 10 1 0 2.329425 2.263415 -0.189157 11 1 0 1.474906 -2.629992 0.213449 12 1 0 3.712004 -1.806244 -0.479994 13 1 0 4.137257 0.634116 -0.686408 14 6 0 -0.275634 1.676889 0.527126 15 1 0 -0.056883 2.726012 0.242145 16 1 0 -0.626863 1.654629 1.576611 17 6 0 -0.745228 -1.089499 0.727761 18 1 0 -1.026457 -0.827472 1.766916 19 1 0 -0.888098 -2.182390 0.667628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459273 0.000000 3 O 1.697752 2.580492 0.000000 4 C 4.295809 5.589970 3.510342 0.000000 5 C 3.032797 4.249388 2.398080 1.398127 0.000000 6 C 2.680972 3.861965 2.903753 2.432016 1.411040 7 C 3.811719 5.007725 4.209126 2.806194 2.433854 8 C 4.870784 6.180491 4.919923 2.424167 2.798567 9 C 5.068036 6.425216 4.639186 1.398151 2.420890 10 H 4.923665 6.158349 3.807236 1.089410 2.161295 11 H 4.157821 5.193844 4.907633 3.894360 3.422182 12 H 5.798907 7.091989 5.968815 3.410178 3.888035 13 H 6.089628 7.466498 5.552879 2.158028 3.406934 14 C 2.717523 3.624844 1.431182 2.539637 1.503550 15 H 3.582989 4.446654 1.992423 2.698006 2.195610 16 H 3.082219 3.619541 2.078991 3.264718 2.180092 17 C 1.844609 2.639355 2.722559 3.770163 2.481338 18 H 2.462584 2.783107 3.040889 4.192808 2.872386 19 H 2.436301 2.984664 3.691923 4.598975 3.432282 6 7 8 9 10 6 C 0.000000 7 C 1.401573 0.000000 8 C 2.421519 1.397074 0.000000 9 C 2.800038 2.425130 1.398910 0.000000 10 H 3.421309 3.895584 3.410384 2.158939 0.000000 11 H 2.163639 1.088178 2.157955 3.410380 4.983747 12 H 3.408408 2.156725 1.089475 2.159447 4.307927 13 H 3.888728 3.410269 2.159555 1.088736 2.483974 14 C 2.497105 3.791692 4.300315 3.814644 2.764672 15 H 3.445288 4.617954 4.867575 4.086600 2.468701 16 H 2.876279 4.202276 4.847001 4.474526 3.496884 17 C 1.480988 2.520637 3.792323 4.279091 4.640718 18 H 2.157907 3.229785 4.441769 4.828093 4.964046 19 H 2.175053 2.675045 4.063760 4.847675 5.554433 11 12 13 14 15 11 H 0.000000 12 H 2.482747 0.000000 13 H 4.307233 2.485720 0.000000 14 C 4.659615 5.389598 4.694001 0.000000 15 H 5.570815 5.938631 4.777976 1.108930 0.000000 16 H 4.963226 5.918870 5.372107 1.106921 1.803757 17 C 2.750750 4.673255 5.367437 2.813126 3.907399 18 H 3.452412 5.334755 5.900761 2.893552 3.986509 19 H 2.447532 4.755992 5.917796 3.910101 4.996435 16 17 18 19 16 H 0.000000 17 C 2.874856 0.000000 18 H 2.521253 1.107967 0.000000 19 H 3.951861 1.103829 1.750251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232464 0.7100618 0.5832702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3128248990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000119 -0.000047 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) = -0.767130966099E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-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 16 -0.001476039 0.000132112 0.000143231 2 8 0.000009491 0.000558461 0.001533019 3 8 0.000077167 -0.000226480 -0.000705960 4 6 0.000135210 0.000014592 0.000264616 5 6 0.000041892 -0.000092642 -0.000298713 6 6 0.000066273 -0.000121405 -0.000562453 7 6 0.000281153 0.000018130 -0.000228355 8 6 0.000388642 0.000117296 0.000466491 9 6 0.000350958 0.000160055 0.000686321 10 1 0.000005199 0.000001770 0.000036390 11 1 0.000028584 0.000002183 -0.000037081 12 1 0.000036498 0.000022508 0.000072214 13 1 0.000021866 0.000017668 0.000106835 14 6 -0.000035781 -0.000137744 -0.000409942 15 1 -0.000003212 -0.000010713 -0.000032408 16 1 -0.000010771 -0.000012624 -0.000036915 17 6 0.000042783 -0.000353065 -0.000800046 18 1 0.000023397 -0.000088810 -0.000078238 19 1 0.000016688 -0.000001292 -0.000119005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533019 RMS 0.000376997 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013517273 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.14479 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.889043 -0.272687 -0.474833 2 8 0 -3.215991 -0.394349 0.120634 3 8 0 -1.358921 1.334333 -0.351568 4 6 0 2.140859 1.195464 -0.091933 5 6 0 0.874657 0.736757 0.284085 6 6 0 0.628827 -0.648959 0.384351 7 6 0 1.660513 -1.560726 0.121402 8 6 0 2.922029 -1.093394 -0.255248 9 6 0 3.161982 0.280427 -0.365128 10 1 0 2.330855 2.264411 -0.181788 11 1 0 1.479556 -2.630401 0.206233 12 1 0 3.721126 -1.802891 -0.467348 13 1 0 4.144875 0.638390 -0.666963 14 6 0 -0.276355 1.674720 0.520457 15 1 0 -0.057505 2.723935 0.235877 16 1 0 -0.629360 1.652236 1.569337 17 6 0 -0.744202 -1.095095 0.714789 18 1 0 -1.023189 -0.843365 1.757331 19 1 0 -0.885185 -2.187788 0.644962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459511 0.000000 3 O 1.696685 2.580703 0.000000 4 C 4.306065 5.591828 3.512144 0.000000 5 C 3.038581 4.247295 2.397920 1.398238 0.000000 6 C 2.686903 3.862253 2.902786 2.432074 1.410919 7 C 3.822812 5.014053 4.209757 2.805856 2.433611 8 C 4.885509 6.189123 4.922364 2.423998 2.798582 9 C 5.082404 6.431939 4.642140 1.398077 2.421068 10 H 4.932574 6.158569 3.808978 1.089413 2.161314 11 H 4.167749 5.201483 4.907873 3.894030 3.421946 12 H 5.815117 7.103050 5.971806 3.410032 3.888040 13 H 6.105338 7.474571 5.556580 2.158025 3.407124 14 C 2.717308 3.616956 1.431168 2.539219 1.503488 15 H 3.583209 4.439934 1.992427 2.697497 2.195479 16 H 3.077461 3.602487 2.079230 3.262296 2.179918 17 C 1.844511 2.637008 2.723439 3.771079 2.482316 18 H 2.461288 2.772865 3.050007 4.193782 2.875597 19 H 2.435012 2.987307 3.690912 4.598516 3.432235 6 7 8 9 10 6 C 0.000000 7 C 1.401727 0.000000 8 C 2.421856 1.397028 0.000000 9 C 2.800420 2.425070 1.398940 0.000000 10 H 3.421277 3.895248 3.410240 2.158837 0.000000 11 H 2.163696 1.088185 2.157796 3.410268 4.983418 12 H 3.408705 2.156710 1.089463 2.159469 4.307824 13 H 3.889103 3.410233 2.159615 1.088724 2.483950 14 C 2.497471 3.791941 4.300445 3.814509 2.763770 15 H 3.445215 4.617685 4.867322 4.086201 2.467767 16 H 2.877972 4.202756 4.845612 4.471946 3.493433 17 C 1.481025 2.520233 3.792390 4.279785 4.641778 18 H 2.156855 3.223837 4.435959 4.825288 4.966696 19 H 2.174429 2.673555 4.062383 4.846847 5.554143 11 12 13 14 15 11 H 0.000000 12 H 2.482563 0.000000 13 H 4.307132 2.485812 0.000000 14 C 4.660046 5.389749 4.693743 0.000000 15 H 5.570669 5.938412 4.777512 1.108933 0.000000 16 H 4.964531 5.917155 5.368636 1.106918 1.803794 17 C 2.749708 4.673070 5.368173 2.815763 3.909719 18 H 3.444290 5.327139 5.897600 2.903166 3.996624 19 H 2.445483 4.754312 5.916919 3.912179 4.997742 16 17 18 19 16 H 0.000000 17 C 2.879456 0.000000 18 H 2.533470 1.108195 0.000000 19 H 3.957992 1.103961 1.750395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309430 0.7082919 0.5817749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2657680510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769053922844E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001379383 0.000100502 0.000154103 2 8 0.000058449 0.000549697 0.001461432 3 8 0.000105664 -0.000241056 -0.000726619 4 6 0.000120938 0.000019045 0.000285242 5 6 0.000038325 -0.000082598 -0.000255468 6 6 0.000057249 -0.000108030 -0.000518077 7 6 0.000251325 0.000019939 -0.000234175 8 6 0.000341189 0.000114477 0.000410530 9 6 0.000314929 0.000152541 0.000651680 10 1 0.000004513 0.000001615 0.000039353 11 1 0.000025791 0.000002896 -0.000038262 12 1 0.000032294 0.000020525 0.000062455 13 1 0.000018196 0.000016197 0.000101143 14 6 -0.000044985 -0.000129429 -0.000393174 15 1 -0.000003863 -0.000010143 -0.000030887 16 1 -0.000013982 -0.000011592 -0.000036946 17 6 0.000035886 -0.000331633 -0.000745934 18 1 0.000021671 -0.000083720 -0.000074995 19 1 0.000015794 0.000000767 -0.000111401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461432 RMS 0.000357415 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014239928 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.41403 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.897257 -0.272071 -0.474243 2 8 0 -3.216441 -0.387304 0.140044 3 8 0 -1.357246 1.331273 -0.361173 4 6 0 2.143032 1.196138 -0.086849 5 6 0 0.874801 0.735322 0.280058 6 6 0 0.629571 -0.650712 0.375621 7 6 0 1.664245 -1.560680 0.117398 8 6 0 2.928088 -1.091325 -0.248604 9 6 0 3.167341 0.282999 -0.354013 10 1 0 2.332282 2.265483 -0.173508 11 1 0 1.483889 -2.630757 0.198430 12 1 0 3.729611 -1.799523 -0.455779 13 1 0 4.152106 0.642693 -0.647532 14 6 0 -0.277260 1.672579 0.513711 15 1 0 -0.058287 2.721874 0.229534 16 1 0 -0.632603 1.649942 1.561786 17 6 0 -0.743228 -1.100647 0.702018 18 1 0 -1.020055 -0.859193 1.747800 19 1 0 -0.882289 -2.193051 0.622521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459750 0.000000 3 O 1.695615 2.580955 0.000000 4 C 4.316208 5.593095 3.513611 0.000000 5 C 3.044359 4.244779 2.397576 1.398349 0.000000 6 C 2.692675 3.862213 2.901478 2.432139 1.410802 7 C 3.833386 5.019802 4.209730 2.805530 2.433373 8 C 4.899596 6.196928 4.923997 2.423833 2.798591 9 C 5.096344 6.437862 4.644440 1.398002 2.421236 10 H 4.941520 6.158239 3.810588 1.089415 2.161334 11 H 4.177085 5.208608 4.907433 3.893710 3.421717 12 H 5.830532 7.113157 5.973856 3.409887 3.888038 13 H 6.120590 7.481754 5.559596 2.158019 3.407306 14 C 2.717004 3.608535 1.431182 2.538795 1.503425 15 H 3.583409 4.432711 1.992486 2.696994 2.195357 16 H 3.072279 3.584402 2.079526 3.260073 2.179821 17 C 1.844427 2.634664 2.724267 3.772005 2.483314 18 H 2.460015 2.762548 3.059348 4.194692 2.878755 19 H 2.433765 2.990279 3.689729 4.598084 3.432203 6 7 8 9 10 6 C 0.000000 7 C 1.401880 0.000000 8 C 2.422184 1.396979 0.000000 9 C 2.800797 2.425011 1.398972 0.000000 10 H 3.421252 3.894922 3.410101 2.158738 0.000000 11 H 2.163755 1.088191 2.157637 3.410159 4.983099 12 H 3.408994 2.156691 1.089452 2.159492 4.307723 13 H 3.889472 3.410194 2.159672 1.088712 2.483930 14 C 2.497818 3.792158 4.300528 3.814335 2.762881 15 H 3.445117 4.617354 4.866985 4.085746 2.466892 16 H 2.879771 4.203553 4.844644 4.469719 3.490082 17 C 1.481064 2.519788 3.792403 4.280447 4.642858 18 H 2.155831 3.218037 4.430276 4.822501 4.969224 19 H 2.173819 2.672055 4.060989 4.846024 5.553887 11 12 13 14 15 11 H 0.000000 12 H 2.482379 0.000000 13 H 4.307030 2.485898 0.000000 14 C 4.660445 5.389844 4.693445 0.000000 15 H 5.570452 5.938086 4.776992 1.108930 0.000000 16 H 4.966152 5.915935 5.365545 1.106906 1.803821 17 C 2.748616 4.672816 5.368874 2.818397 3.912039 18 H 3.436382 5.319710 5.894449 2.912832 4.006766 19 H 2.443408 4.752602 5.916047 3.914204 4.998991 16 17 18 19 16 H 0.000000 17 C 2.883952 0.000000 18 H 2.545679 1.108420 0.000000 19 H 3.963983 1.104086 1.750546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383189 0.7066426 0.5803996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2251813817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770875837521E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001287896 0.000072994 0.000164111 2 8 0.000101273 0.000542522 0.001388312 3 8 0.000125294 -0.000252142 -0.000734172 4 6 0.000106890 0.000022074 0.000299239 5 6 0.000034171 -0.000074244 -0.000219212 6 6 0.000049296 -0.000096642 -0.000478196 7 6 0.000225758 0.000021286 -0.000237197 8 6 0.000300304 0.000111625 0.000362040 9 6 0.000282458 0.000144983 0.000618734 10 1 0.000003683 0.000001294 0.000041407 11 1 0.000023453 0.000003589 -0.000038942 12 1 0.000028685 0.000018847 0.000054101 13 1 0.000014886 0.000014796 0.000095812 14 6 -0.000052590 -0.000121871 -0.000377529 15 1 -0.000004421 -0.000009676 -0.000029648 16 1 -0.000016303 -0.000010547 -0.000036933 17 6 0.000029907 -0.000312428 -0.000695717 18 1 0.000020200 -0.000078998 -0.000071893 19 1 0.000014952 0.000002538 -0.000104316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388312 RMS 0.000338955 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014991962 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.68327 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.905294 -0.271606 -0.473572 2 8 0 -3.216399 -0.379971 0.159541 3 8 0 -1.355264 1.327933 -0.371345 4 6 0 2.145099 1.196868 -0.081290 5 6 0 0.874887 0.733948 0.276415 6 6 0 0.630245 -0.652403 0.367106 7 6 0 1.667744 -1.560585 0.113138 8 6 0 2.933763 -1.089226 -0.242419 9 6 0 3.172410 0.285608 -0.342879 10 1 0 2.333665 2.266615 -0.164433 11 1 0 1.487954 -2.631064 0.190111 12 1 0 3.737533 -1.796140 -0.445175 13 1 0 4.158965 0.647018 -0.628120 14 6 0 -0.278334 1.670465 0.506886 15 1 0 -0.059219 2.719821 0.223079 16 1 0 -0.636480 1.647772 1.553984 17 6 0 -0.742300 -1.106166 0.689441 18 1 0 -1.017033 -0.874969 1.738325 19 1 0 -0.879411 -2.198193 0.600297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459990 0.000000 3 O 1.694552 2.581201 0.000000 4 C 4.326197 5.593754 3.514805 0.000000 5 C 3.050086 4.241827 2.397078 1.398458 0.000000 6 C 2.698277 3.861861 2.899876 2.432210 1.410689 7 C 3.843474 5.025023 4.209137 2.805213 2.433139 8 C 4.913085 6.203959 4.924940 2.423671 2.798593 9 C 5.109858 6.443004 4.646191 1.397925 2.421394 10 H 4.950445 6.157320 3.812104 1.089416 2.161353 11 H 4.185886 5.215293 4.906401 3.893400 3.421492 12 H 5.845211 7.122386 5.975103 3.409744 3.888030 13 H 6.135388 7.488064 5.562041 2.158012 3.407478 14 C 2.716604 3.599606 1.431222 2.538360 1.503363 15 H 3.583567 4.424990 1.992593 2.696487 2.195242 16 H 3.066738 3.565417 2.079865 3.258008 2.179790 17 C 1.844354 2.632359 2.725037 3.772939 2.484332 18 H 2.458768 2.752234 3.068857 4.195544 2.881867 19 H 2.432564 2.993611 3.688372 4.597680 3.432187 6 7 8 9 10 6 C 0.000000 7 C 1.402034 0.000000 8 C 2.422505 1.396927 0.000000 9 C 2.801169 2.424953 1.399004 0.000000 10 H 3.421233 3.894606 3.409966 2.158640 0.000000 11 H 2.163814 1.088198 2.157478 3.410050 4.982789 12 H 3.409277 2.156670 1.089441 2.159513 4.307625 13 H 3.889837 3.410155 2.159728 1.088701 2.483912 14 C 2.498153 3.792353 4.300572 3.814128 2.761993 15 H 3.444996 4.616964 4.866566 4.085233 2.466061 16 H 2.881679 4.204645 4.844054 4.467799 3.486787 17 C 1.481108 2.519312 3.792373 4.281084 4.643954 18 H 2.154833 3.212371 4.424709 4.819729 4.971641 19 H 2.173224 2.670555 4.059590 4.845214 5.553663 11 12 13 14 15 11 H 0.000000 12 H 2.482195 0.000000 13 H 4.306927 2.485979 0.000000 14 C 4.660823 5.389894 4.693112 0.000000 15 H 5.570170 5.937658 4.776413 1.108921 0.000000 16 H 4.968079 5.915163 5.362777 1.106886 1.803837 17 C 2.747486 4.672507 5.369546 2.821040 3.914367 18 H 3.428673 5.312450 5.891304 2.922559 4.016951 19 H 2.441320 4.750876 5.915189 3.916188 5.000187 16 17 18 19 16 H 0.000000 17 C 2.888392 0.000000 18 H 2.557934 1.108643 0.000000 19 H 3.969884 1.104205 1.750705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453809 0.7051066 0.5791373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1905814528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772602850840E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001201653 0.000050127 0.000172980 2 8 0.000138674 0.000534812 0.001314327 3 8 0.000137304 -0.000259529 -0.000730331 4 6 0.000093269 0.000023785 0.000307260 5 6 0.000029777 -0.000067213 -0.000189151 6 6 0.000042335 -0.000086955 -0.000442286 7 6 0.000203789 0.000022265 -0.000237389 8 6 0.000265048 0.000108599 0.000320412 9 6 0.000253169 0.000137237 0.000587134 10 1 0.000002770 0.000000846 0.000042626 11 1 0.000021493 0.000004248 -0.000039121 12 1 0.000025556 0.000017421 0.000047022 13 1 0.000011883 0.000013443 0.000090766 14 6 -0.000058488 -0.000114819 -0.000362672 15 1 -0.000004859 -0.000009276 -0.000028629 16 1 -0.000017839 -0.000009492 -0.000036799 17 6 0.000024675 -0.000295011 -0.000649370 18 1 0.000018941 -0.000074630 -0.000069022 19 1 0.000014154 0.000004143 -0.000097756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314327 RMS 0.000321331 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015800680 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.95253 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.913152 -0.271275 -0.472819 2 8 0 -3.215878 -0.372355 0.179072 3 8 0 -1.353050 1.324339 -0.381967 4 6 0 2.147048 1.197640 -0.075326 5 6 0 0.874906 0.732621 0.273096 6 6 0 0.630852 -0.654041 0.358781 7 6 0 1.671041 -1.560448 0.108659 8 6 0 2.939098 -1.087100 -0.236636 9 6 0 3.177206 0.288241 -0.331732 10 1 0 2.334974 2.267788 -0.154678 11 1 0 1.491796 -2.631324 0.181348 12 1 0 3.744962 -1.792743 -0.435415 13 1 0 4.165471 0.651354 -0.608727 14 6 0 -0.279560 1.668380 0.499978 15 1 0 -0.060284 2.717770 0.216475 16 1 0 -0.640882 1.645748 1.545958 17 6 0 -0.741416 -1.111666 0.677039 18 1 0 -1.014103 -0.890717 1.728896 19 1 0 -0.876547 -2.203224 0.578258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460231 0.000000 3 O 1.693504 2.581408 0.000000 4 C 4.336005 5.593798 3.515788 0.000000 5 C 3.055726 4.238434 2.396461 1.398566 0.000000 6 C 2.703705 3.861214 2.898027 2.432287 1.410580 7 C 3.853118 5.029761 4.208068 2.804903 2.432907 8 C 4.926021 6.210266 4.925312 2.423510 2.798590 9 C 5.122959 6.447389 4.647498 1.397847 2.421544 10 H 4.959297 6.155786 3.813565 1.089417 2.161372 11 H 4.194214 5.221603 4.904869 3.893096 3.421271 12 H 5.859224 7.130805 5.975682 3.409601 3.888016 13 H 6.149745 7.493525 5.564027 2.158003 3.407644 14 C 2.716103 3.590200 1.431283 2.537912 1.503300 15 H 3.583663 4.416792 1.992743 2.695971 2.195132 16 H 3.060901 3.545663 2.080236 3.256058 2.179814 17 C 1.844288 2.630117 2.725750 3.773880 2.485369 18 H 2.457549 2.741982 3.078490 4.196346 2.884949 19 H 2.431407 2.997315 3.686840 4.597300 3.432185 6 7 8 9 10 6 C 0.000000 7 C 1.402186 0.000000 8 C 2.422821 1.396873 0.000000 9 C 2.801539 2.424897 1.399036 0.000000 10 H 3.421222 3.894296 3.409832 2.158543 0.000000 11 H 2.163874 1.088204 2.157318 3.409944 4.982485 12 H 3.409555 2.156647 1.089431 2.159535 4.307527 13 H 3.890200 3.410116 2.159783 1.088689 2.483896 14 C 2.498485 3.792533 4.300585 3.813890 2.761097 15 H 3.444856 4.616520 4.866070 4.084664 2.465258 16 H 2.883701 4.206009 4.843796 4.466133 3.483506 17 C 1.481158 2.518811 3.792307 4.281700 4.645066 18 H 2.153859 3.206822 4.419240 4.816970 4.973964 19 H 2.172645 2.669062 4.058193 4.844419 5.553468 11 12 13 14 15 11 H 0.000000 12 H 2.482010 0.000000 13 H 4.306823 2.486055 0.000000 14 C 4.661188 5.389908 4.692747 0.000000 15 H 5.569829 5.937136 4.775776 1.108908 0.000000 16 H 4.970294 5.914785 5.360272 1.106861 1.803844 17 C 2.746326 4.672152 5.370193 2.823706 3.916713 18 H 3.421132 5.305336 5.888162 2.932365 4.027203 19 H 2.439232 4.749144 5.914346 3.918142 5.001335 16 17 18 19 16 H 0.000000 17 C 2.892829 0.000000 18 H 2.570294 1.108864 0.000000 19 H 3.975747 1.104318 1.750876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521362 0.7036758 0.5779798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1614309319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774239326773E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001120406 0.000031898 0.000180624 2 8 0.000171163 0.000525265 0.001239885 3 8 0.000142824 -0.000263201 -0.000716748 4 6 0.000080264 0.000024318 0.000309929 5 6 0.000025390 -0.000061265 -0.000164506 6 6 0.000036261 -0.000078647 -0.000409821 7 6 0.000184907 0.000022943 -0.000234898 8 6 0.000234523 0.000105239 0.000284963 9 6 0.000226682 0.000129312 0.000556596 10 1 0.000001822 0.000000310 0.000043093 11 1 0.000019839 0.000004856 -0.000038828 12 1 0.000022812 0.000016193 0.000041081 13 1 0.000009145 0.000012124 0.000085950 14 6 -0.000062671 -0.000108089 -0.000348312 15 1 -0.000005169 -0.000008913 -0.000027770 16 1 -0.000018691 -0.000008433 -0.000036477 17 6 0.000020052 -0.000279003 -0.000606644 18 1 0.000017862 -0.000070585 -0.000066432 19 1 0.000013389 0.000005678 -0.000091686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239885 RMS 0.000304296 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016691996 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.22179 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.920837 -0.271058 -0.471988 2 8 0 -3.214890 -0.364470 0.198597 3 8 0 -1.350673 1.320525 -0.392931 4 6 0 2.148870 1.198438 -0.069023 5 6 0 0.874850 0.731328 0.270043 6 6 0 0.631396 -0.655639 0.350618 7 6 0 1.674165 -1.560274 0.103997 8 6 0 2.944135 -1.084954 -0.231192 9 6 0 3.181745 0.290889 -0.320574 10 1 0 2.336183 2.268985 -0.144352 11 1 0 1.495457 -2.631540 0.172215 12 1 0 3.751967 -1.789335 -0.426370 13 1 0 4.171645 0.655689 -0.589346 14 6 0 -0.280920 1.666325 0.492981 15 1 0 -0.061465 2.715717 0.209690 16 1 0 -0.645702 1.643889 1.537734 17 6 0 -0.740570 -1.117159 0.664785 18 1 0 -1.011245 -0.906469 1.719493 19 1 0 -0.873698 -2.208154 0.556352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460473 0.000000 3 O 1.692475 2.581553 0.000000 4 C 4.345608 5.593229 3.516620 0.000000 5 C 3.061250 4.234601 2.395754 1.398672 0.000000 6 C 2.708962 3.860286 2.895978 2.432370 1.410475 7 C 3.862366 5.034059 4.206612 2.804598 2.432677 8 C 4.938457 6.215899 4.925226 2.423350 2.798581 9 C 5.135664 6.451044 4.648461 1.397768 2.421689 10 H 4.968036 6.153625 3.815006 1.089418 2.161390 11 H 4.202135 5.227588 4.902924 3.892798 3.421053 12 H 5.872644 7.138481 5.975724 3.409458 3.887999 13 H 6.163681 7.498165 5.565661 2.157993 3.407804 14 C 2.715501 3.580359 1.431360 2.537448 1.503238 15 H 3.583682 4.408147 1.992931 2.695440 2.195024 16 H 3.054828 3.525268 2.080629 3.254186 2.179883 17 C 1.844225 2.627951 2.726406 3.774828 2.486425 18 H 2.456357 2.731838 3.088211 4.197112 2.888017 19 H 2.430293 3.001390 3.685135 4.596943 3.432194 6 7 8 9 10 6 C 0.000000 7 C 1.402338 0.000000 8 C 2.423133 1.396819 0.000000 9 C 2.801909 2.424842 1.399068 0.000000 10 H 3.421216 3.893991 3.409700 2.158447 0.000000 11 H 2.163935 1.088210 2.157158 3.409838 4.982186 12 H 3.409829 2.156622 1.089422 2.159555 4.307428 13 H 3.890562 3.410077 2.159837 1.088678 2.483881 14 C 2.498821 3.792704 4.300574 3.813626 2.760185 15 H 3.444701 4.616025 4.865502 4.084040 2.464474 16 H 2.885837 4.207618 4.843822 4.464669 3.480201 17 C 1.481214 2.518289 3.792211 4.282299 4.646190 18 H 2.152907 3.201362 4.413849 4.814219 4.976214 19 H 2.172082 2.667580 4.056803 4.843639 5.553296 11 12 13 14 15 11 H 0.000000 12 H 2.481824 0.000000 13 H 4.306720 2.486128 0.000000 14 C 4.661550 5.389895 4.692350 0.000000 15 H 5.569432 5.936525 4.775080 1.108891 0.000000 16 H 4.972776 5.914746 5.357970 1.106832 1.803843 17 C 2.745140 4.671759 5.370819 2.826407 3.919086 18 H 3.413722 5.298337 5.885018 2.942274 4.037551 19 H 2.437153 4.747413 5.913520 3.920075 5.002440 16 17 18 19 16 H 0.000000 17 C 2.897313 0.000000 18 H 2.582825 1.109083 0.000000 19 H 3.981624 1.104424 1.751058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585922 0.7023418 0.5769187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1371696474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775788188932E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001043763 0.000017990 0.000187051 2 8 0.000199139 0.000513138 0.001165241 3 8 0.000142904 -0.000263293 -0.000695003 4 6 0.000067962 0.000023840 0.000307889 5 6 0.000021212 -0.000056162 -0.000144518 6 6 0.000030981 -0.000071469 -0.000380294 7 6 0.000168612 0.000023369 -0.000229944 8 6 0.000207960 0.000101488 0.000254950 9 6 0.000202677 0.000121203 0.000526870 10 1 0.000000872 -0.000000280 0.000042893 11 1 0.000018438 0.000005403 -0.000038102 12 1 0.000020380 0.000015112 0.000036135 13 1 0.000006629 0.000010831 0.000081312 14 6 -0.000065204 -0.000101553 -0.000334180 15 1 -0.000005347 -0.000008566 -0.000027016 16 1 -0.000018963 -0.000007378 -0.000035927 17 6 0.000015922 -0.000264076 -0.000567159 18 1 0.000016935 -0.000066817 -0.000064150 19 1 0.000012654 0.000007218 -0.000086050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165241 RMS 0.000287656 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017692704 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.49106 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.928356 -0.270934 -0.471077 2 8 0 -3.213445 -0.356337 0.218086 3 8 0 -1.348196 1.316520 -0.404142 4 6 0 2.150558 1.199250 -0.062445 5 6 0 0.874716 0.730060 0.267196 6 6 0 0.631883 -0.657205 0.342590 7 6 0 1.677144 -1.560068 0.099188 8 6 0 2.948912 -1.082792 -0.226025 9 6 0 3.186046 0.293541 -0.309403 10 1 0 2.337272 2.270191 -0.133559 11 1 0 1.498978 -2.631715 0.162783 12 1 0 3.758611 -1.785918 -0.417911 13 1 0 4.177509 0.660015 -0.569967 14 6 0 -0.282393 1.664302 0.485892 15 1 0 -0.062742 2.713659 0.202695 16 1 0 -0.650842 1.642212 1.529332 17 6 0 -0.739759 -1.122656 0.652643 18 1 0 -1.008444 -0.922263 1.710092 19 1 0 -0.870862 -2.212993 0.534519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460716 0.000000 3 O 1.691472 2.581622 0.000000 4 C 4.354993 5.592054 3.517355 0.000000 5 C 3.066635 4.230334 2.394988 1.398776 0.000000 6 C 2.714053 3.859089 2.893772 2.432458 1.410374 7 C 3.871266 5.037952 4.204853 2.804297 2.432448 8 C 4.950445 6.220901 4.924791 2.423189 2.798569 9 C 5.147998 6.453996 4.649173 1.397688 2.421830 10 H 4.976627 6.150834 3.816461 1.089419 2.161407 11 H 4.209713 5.233291 4.900650 3.892503 3.420838 12 H 5.885542 7.145471 5.975349 3.409314 3.887978 13 H 6.177219 7.502013 5.567039 2.157982 3.407960 14 C 2.714798 3.570122 1.431450 2.536965 1.503176 15 H 3.583613 4.399095 1.993148 2.694890 2.194916 16 H 3.048575 3.504354 2.081033 3.252354 2.179985 17 C 1.844164 2.625872 2.727008 3.775782 2.487500 18 H 2.455191 2.721834 3.097994 4.197856 2.891091 19 H 2.429219 3.005826 3.683259 4.596601 3.432209 6 7 8 9 10 6 C 0.000000 7 C 1.402489 0.000000 8 C 2.423442 1.396764 0.000000 9 C 2.802277 2.424788 1.399099 0.000000 10 H 3.421216 3.893690 3.409567 2.158352 0.000000 11 H 2.163995 1.088216 2.156998 3.409733 4.981891 12 H 3.410100 2.156596 1.089413 2.159573 4.307329 13 H 3.890924 3.410039 2.159889 1.088667 2.483867 14 C 2.499167 3.792873 4.300545 3.813338 2.759250 15 H 3.444532 4.615481 4.864865 4.083362 2.463696 16 H 2.888090 4.209445 4.844085 4.463358 3.476836 17 C 1.481276 2.517749 3.792089 4.282883 4.647326 18 H 2.151974 3.195965 4.408513 4.811474 4.978416 19 H 2.171533 2.666113 4.055423 4.842873 5.553142 11 12 13 14 15 11 H 0.000000 12 H 2.481636 0.000000 13 H 4.306615 2.486199 0.000000 14 C 4.661914 5.389861 4.691925 0.000000 15 H 5.568985 5.935832 4.774327 1.108872 0.000000 16 H 4.975504 5.914991 5.355814 1.106802 1.803836 17 C 2.743933 4.671332 5.371426 2.829157 3.921495 18 H 3.406400 5.291419 5.881869 2.952310 4.048027 19 H 2.435089 4.745687 5.912708 3.921999 5.003505 16 17 18 19 16 H 0.000000 17 C 2.901894 0.000000 18 H 2.595590 1.109300 0.000000 19 H 3.987564 1.104525 1.751252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647559 0.7010967 0.5759453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1172408953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777251264032E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-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 16 -0.000971283 0.000007931 0.000192316 2 8 0.000222915 0.000498055 0.001090563 3 8 0.000138546 -0.000260035 -0.000666593 4 6 0.000056427 0.000022522 0.000301768 5 6 0.000017400 -0.000051708 -0.000128456 6 6 0.000026397 -0.000065199 -0.000353226 7 6 0.000154474 0.000023584 -0.000222792 8 6 0.000184673 0.000097306 0.000229627 9 6 0.000180853 0.000112951 0.000497729 10 1 -0.000000055 -0.000000894 0.000042111 11 1 0.000017238 0.000005882 -0.000036994 12 1 0.000018199 0.000014136 0.000032042 13 1 0.000004301 0.000009557 0.000076811 14 6 -0.000066202 -0.000095123 -0.000320035 15 1 -0.000005400 -0.000008220 -0.000026314 16 1 -0.000018753 -0.000006339 -0.000035128 17 6 0.000012190 -0.000249944 -0.000530472 18 1 0.000016136 -0.000063278 -0.000062179 19 1 0.000011942 0.000008818 -0.000080779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090563 RMS 0.000271267 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018833149 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.76033 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.935721 -0.270883 -0.470089 2 8 0 -3.211554 -0.347984 0.237522 3 8 0 -1.345677 1.312359 -0.415513 4 6 0 2.152109 1.200064 -0.055647 5 6 0 0.874500 0.728806 0.264503 6 6 0 0.632317 -0.658748 0.334666 7 6 0 1.680002 -1.559836 0.094267 8 6 0 2.953466 -1.080621 -0.221073 9 6 0 3.190126 0.296188 -0.298214 10 1 0 2.338226 2.271390 -0.122394 11 1 0 1.502392 -2.631852 0.153118 12 1 0 3.764952 -1.782497 -0.409913 13 1 0 4.183084 0.664319 -0.550576 14 6 0 -0.283960 1.662315 0.478704 15 1 0 -0.064097 2.711594 0.195466 16 1 0 -0.656210 1.640731 1.520773 17 6 0 -0.738978 -1.128169 0.640576 18 1 0 -1.005684 -0.938139 1.700662 19 1 0 -0.868038 -2.217745 0.512689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460961 0.000000 3 O 1.690499 2.581606 0.000000 4 C 4.364149 5.590284 3.518042 0.000000 5 C 3.071864 4.225641 2.394190 1.398879 0.000000 6 C 2.718987 3.857635 2.891452 2.432548 1.410277 7 C 3.879865 5.041471 4.202870 2.803998 2.432220 8 C 4.962040 6.225314 4.924103 2.423027 2.798555 9 C 5.159982 6.456274 4.649718 1.397608 2.421968 10 H 4.985044 6.147415 3.817958 1.089420 2.161423 11 H 4.217012 5.238746 4.898127 3.892209 3.420625 12 H 5.897990 7.151827 5.974672 3.409170 3.887955 13 H 6.190384 7.505100 5.568249 2.157971 3.408114 14 C 2.713996 3.559533 1.431550 2.536462 1.503114 15 H 3.583449 4.389678 1.993389 2.694318 2.194807 16 H 3.042195 3.483031 2.081441 3.250529 2.180113 17 C 1.844101 2.623884 2.727560 3.776742 2.488594 18 H 2.454050 2.711996 3.107818 4.198593 2.894192 19 H 2.428183 3.010612 3.681214 4.596271 3.432229 6 7 8 9 10 6 C 0.000000 7 C 1.402639 0.000000 8 C 2.423749 1.396709 0.000000 9 C 2.802646 2.424734 1.399128 0.000000 10 H 3.421219 3.893391 3.409433 2.158256 0.000000 11 H 2.164054 1.088222 2.156838 3.409628 4.981597 12 H 3.410369 2.156570 1.089404 2.159591 4.307229 13 H 3.891286 3.410000 2.159941 1.088657 2.483852 14 C 2.499528 3.793046 4.300501 3.813027 2.758288 15 H 3.444354 4.614893 4.864163 4.082630 2.462919 16 H 2.890459 4.211465 4.844537 4.462152 3.473380 17 C 1.481346 2.517193 3.791945 4.283454 4.648474 18 H 2.151057 3.190599 4.403207 4.808730 4.980596 19 H 2.170997 2.664664 4.054054 4.842119 5.552999 11 12 13 14 15 11 H 0.000000 12 H 2.481448 0.000000 13 H 4.306511 2.486268 0.000000 14 C 4.662288 5.389811 4.691471 0.000000 15 H 5.568491 5.935062 4.773516 1.108851 0.000000 16 H 4.978454 5.915464 5.353749 1.106772 1.803825 17 C 2.742703 4.670874 5.372016 2.831968 3.923948 18 H 3.399117 5.284547 5.878712 2.962503 4.058663 19 H 2.433047 4.743969 5.911908 3.923922 5.004531 16 17 18 19 16 H 0.000000 17 C 2.906614 0.000000 18 H 2.608651 1.109516 0.000000 19 H 3.993612 1.104621 1.751461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706330 0.6999328 0.5750513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011093571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778629600412E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000902529 0.000001174 0.000196484 2 8 0.000242761 0.000479904 0.001015985 3 8 0.000130699 -0.000253738 -0.000632901 4 6 0.000045691 0.000020541 0.000292170 5 6 0.000014069 -0.000047733 -0.000115614 6 6 0.000022427 -0.000059655 -0.000328169 7 6 0.000142101 0.000023620 -0.000213728 8 6 0.000164086 0.000092696 0.000208251 9 6 0.000160945 0.000104596 0.000468987 10 1 -0.000000940 -0.000001510 0.000040826 11 1 0.000016196 0.000006290 -0.000035553 12 1 0.000016218 0.000013229 0.000028668 13 1 0.000002133 0.000008301 0.000072409 14 6 -0.000065829 -0.000088748 -0.000305684 15 1 -0.000005340 -0.000007870 -0.000025616 16 1 -0.000018151 -0.000005329 -0.000034080 17 6 0.000008768 -0.000236367 -0.000496125 18 1 0.000015445 -0.000059916 -0.000060511 19 1 0.000011251 0.000010516 -0.000075798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015985 RMS 0.000255038 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020147526 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.02961 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.942943 -0.270883 -0.469024 2 8 0 -3.209226 -0.339442 0.256891 3 8 0 -1.343166 1.308073 -0.426973 4 6 0 2.153521 1.200868 -0.048682 5 6 0 0.874201 0.727560 0.261913 6 6 0 0.632701 -0.660273 0.326821 7 6 0 1.682762 -1.559581 0.089263 8 6 0 2.957829 -1.078445 -0.216280 9 6 0 3.194001 0.298821 -0.287003 10 1 0 2.339033 2.272571 -0.110945 11 1 0 1.505730 -2.631953 0.143282 12 1 0 3.771040 -1.779074 -0.402261 13 1 0 4.188388 0.668592 -0.531161 14 6 0 -0.285605 1.660365 0.471412 15 1 0 -0.065509 2.709520 0.187981 16 1 0 -0.661724 1.639457 1.512074 17 6 0 -0.738226 -1.133707 0.628544 18 1 0 -1.002951 -0.954138 1.691171 19 1 0 -0.865224 -2.222415 0.490794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461207 0.000000 3 O 1.689557 2.581502 0.000000 4 C 4.373072 5.587931 3.518724 0.000000 5 C 3.076923 4.220532 2.393382 1.398982 0.000000 6 C 2.723773 3.855934 2.889056 2.432641 1.410183 7 C 3.888209 5.044639 4.200736 2.803698 2.431993 8 C 4.973289 6.229171 4.923253 2.422864 2.798540 9 C 5.171643 6.457903 4.650168 1.397528 2.422106 10 H 4.993265 6.143377 3.819518 1.089421 2.161438 11 H 4.224088 5.243979 4.895427 3.891915 3.420413 12 H 5.910051 7.157593 5.973792 3.409024 3.887932 13 H 6.203201 7.507453 5.569370 2.157959 3.408267 14 C 2.713100 3.548634 1.431657 2.535936 1.503052 15 H 3.583186 4.379940 1.993648 2.693721 2.194696 16 H 3.035732 3.461399 2.081845 3.248681 2.180258 17 C 1.844035 2.621989 2.728068 3.777707 2.489708 18 H 2.452930 2.702343 3.117672 4.199340 2.897341 19 H 2.427181 3.015732 3.679004 4.595946 3.432249 6 7 8 9 10 6 C 0.000000 7 C 1.402789 0.000000 8 C 2.424055 1.396654 0.000000 9 C 2.803016 2.424681 1.399157 0.000000 10 H 3.421225 3.893091 3.409298 2.158160 0.000000 11 H 2.164113 1.088228 2.156679 3.409522 4.981303 12 H 3.410637 2.156543 1.089396 2.159608 4.307126 13 H 3.891648 3.409962 2.159992 1.088646 2.483836 14 C 2.499911 3.793226 4.300449 3.812697 2.757292 15 H 3.444167 4.614263 4.863402 4.081849 2.462134 16 H 2.892943 4.213651 4.845138 4.461009 3.469808 17 C 1.481423 2.516620 3.791780 4.284013 4.649633 18 H 2.150155 3.185235 4.397908 4.805984 4.982783 19 H 2.170473 2.663233 4.052697 4.841375 5.552859 11 12 13 14 15 11 H 0.000000 12 H 2.481260 0.000000 13 H 4.306405 2.486336 0.000000 14 C 4.662676 5.389751 4.690989 0.000000 15 H 5.567955 5.934221 4.772651 1.108829 0.000000 16 H 4.981605 5.916116 5.351727 1.106743 1.803810 17 C 2.741452 4.670389 5.372589 2.834853 3.926453 18 H 3.391829 5.277685 5.875543 2.972881 4.069493 19 H 2.431031 4.742262 5.911118 3.925852 5.005519 16 17 18 19 16 H 0.000000 17 C 2.911514 0.000000 18 H 2.622069 1.109730 0.000000 19 H 3.999809 1.104712 1.751684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762278 0.6988431 0.5742292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0882751679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779923742537E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000837060 -0.000002843 0.000199588 2 8 0.000258860 0.000458761 0.000941650 3 8 0.000120232 -0.000244756 -0.000595193 4 6 0.000035800 0.000018058 0.000279664 5 6 0.000011255 -0.000044112 -0.000105347 6 6 0.000018980 -0.000054656 -0.000304712 7 6 0.000131192 0.000023499 -0.000203037 8 6 0.000145669 0.000087660 0.000190145 9 6 0.000142714 0.000096212 0.000440473 10 1 -0.000001766 -0.000002106 0.000039131 11 1 0.000015277 0.000006625 -0.000033834 12 1 0.000014397 0.000012365 0.000025877 13 1 0.000000101 0.000007063 0.000068069 14 6 -0.000064254 -0.000082405 -0.000290961 15 1 -0.000005181 -0.000007512 -0.000024882 16 1 -0.000017245 -0.000004361 -0.000032795 17 6 0.000005606 -0.000223150 -0.000463664 18 1 0.000014844 -0.000056685 -0.000059132 19 1 0.000010576 0.000012343 -0.000071038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941650 RMS 0.000238915 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021672444 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.29888 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.950034 -0.270917 -0.467883 2 8 0 -3.206469 -0.330740 0.276185 3 8 0 -1.340706 1.303692 -0.438459 4 6 0 2.154794 1.201654 -0.041596 5 6 0 0.873818 0.726314 0.259383 6 6 0 0.633041 -0.661787 0.319029 7 6 0 1.685443 -1.559308 0.084206 8 6 0 2.962027 -1.076271 -0.211591 9 6 0 3.197685 0.301431 -0.275766 10 1 0 2.339685 2.273721 -0.099289 11 1 0 1.509016 -2.632022 0.133331 12 1 0 3.776917 -1.775655 -0.394845 13 1 0 4.193438 0.672825 -0.511709 14 6 0 -0.287311 1.658456 0.464014 15 1 0 -0.066960 2.707439 0.180228 16 1 0 -0.667315 1.638398 1.503253 17 6 0 -0.737497 -1.139277 0.616509 18 1 0 -1.000234 -0.970301 1.681587 19 1 0 -0.862420 -2.227003 0.468764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461453 0.000000 3 O 1.688650 2.581309 0.000000 4 C 4.381757 5.585011 3.519436 0.000000 5 C 3.081805 4.215019 2.392586 1.399084 0.000000 6 C 2.728421 3.853993 2.886620 2.432734 1.410091 7 C 3.896337 5.047478 4.198515 2.803396 2.431767 8 C 4.984237 6.232502 4.922317 2.422698 2.798526 9 C 5.183001 6.458907 4.650591 1.397447 2.422245 10 H 5.001272 6.138731 3.821161 1.089422 2.161453 11 H 4.230992 5.249009 4.892617 3.891619 3.420202 12 H 5.921784 7.162802 5.972800 3.408876 3.887910 13 H 6.215691 7.509097 5.570468 2.157947 3.408419 14 C 2.712113 3.537465 1.431767 2.535387 1.502991 15 H 3.582823 4.369926 1.993918 2.693099 2.194580 16 H 3.029229 3.439549 2.082241 3.246783 2.180412 17 C 1.843963 2.620186 2.728537 3.778678 2.490844 18 H 2.451832 2.692891 3.127548 4.200113 2.900558 19 H 2.426208 3.021169 3.676631 4.595621 3.432265 6 7 8 9 10 6 C 0.000000 7 C 1.402938 0.000000 8 C 2.424362 1.396599 0.000000 9 C 2.803386 2.424626 1.399185 0.000000 10 H 3.421232 3.892790 3.409159 2.158063 0.000000 11 H 2.164172 1.088234 2.156518 3.409415 4.981007 12 H 3.410905 2.156516 1.089388 2.159624 4.307021 13 H 3.892010 3.409924 2.160043 1.088635 2.483819 14 C 2.500319 3.793418 4.300392 3.812347 2.756260 15 H 3.443973 4.613596 4.862586 4.081018 2.461337 16 H 2.895541 4.215980 4.845847 4.459889 3.466096 17 C 1.481508 2.516030 3.791595 4.284560 4.650803 18 H 2.149263 3.179845 4.392592 4.803234 4.985003 19 H 2.169959 2.661823 4.051352 4.840636 5.552717 11 12 13 14 15 11 H 0.000000 12 H 2.481070 0.000000 13 H 4.306300 2.486404 0.000000 14 C 4.663082 5.389685 4.690482 0.000000 15 H 5.567381 5.933315 4.771731 1.108808 0.000000 16 H 4.984935 5.916902 5.349703 1.106717 1.803793 17 C 2.740177 4.669876 5.373147 2.837821 3.929018 18 H 3.384486 5.270800 5.872363 2.983472 4.080545 19 H 2.429045 4.740567 5.910332 3.927793 5.006468 16 17 18 19 16 H 0.000000 17 C 2.916627 0.000000 18 H 2.635896 1.109943 0.000000 19 H 4.006189 1.104799 1.751922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815425 0.6978214 0.5734718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782809583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781133954274E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000774480 -0.000004647 0.000201622 2 8 0.000271370 0.000434830 0.000867720 3 8 0.000107952 -0.000233481 -0.000554587 4 6 0.000026730 0.000015225 0.000264813 5 6 0.000009027 -0.000040719 -0.000097069 6 6 0.000015989 -0.000050094 -0.000282503 7 6 0.000121421 0.000023251 -0.000191016 8 6 0.000129028 0.000082251 0.000174640 9 6 0.000125965 0.000087841 0.000412060 10 1 -0.000002522 -0.000002668 0.000037092 11 1 0.000014450 0.000006888 -0.000031878 12 1 0.000012701 0.000011526 0.000023564 13 1 -0.000001804 0.000005849 0.000063773 14 6 -0.000061671 -0.000076091 -0.000275756 15 1 -0.000004939 -0.000007145 -0.000024079 16 1 -0.000016111 -0.000003446 -0.000031298 17 6 0.000002660 -0.000210147 -0.000432649 18 1 0.000014314 -0.000053538 -0.000058021 19 1 0.000009918 0.000014315 -0.000066427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867720 RMS 0.000222876 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023454147 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.56816 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.957003 -0.270967 -0.466666 2 8 0 -3.203290 -0.321913 0.295399 3 8 0 -1.338334 1.299245 -0.449920 4 6 0 2.155928 1.202413 -0.034431 5 6 0 0.873353 0.725065 0.256874 6 6 0 0.633340 -0.663293 0.311268 7 6 0 1.688060 -1.559022 0.079125 8 6 0 2.966084 -1.074105 -0.206959 9 6 0 3.201192 0.304011 -0.264498 10 1 0 2.340176 2.274831 -0.087499 11 1 0 1.512271 -2.632060 0.123318 12 1 0 3.782618 -1.772245 -0.387571 13 1 0 4.198248 0.677010 -0.492213 14 6 0 -0.289062 1.656590 0.456508 15 1 0 -0.068431 2.705350 0.172195 16 1 0 -0.672919 1.637561 1.494324 17 6 0 -0.736790 -1.144886 0.604435 18 1 0 -0.997524 -0.986664 1.671876 19 1 0 -0.859623 -2.231507 0.446531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461701 0.000000 3 O 1.687779 2.581030 0.000000 4 C 4.390202 5.581538 3.520209 0.000000 5 C 3.086503 4.209116 2.391819 1.399185 0.000000 6 C 2.732943 3.851820 2.884174 2.432826 1.410000 7 C 3.904287 5.050001 4.196264 2.803091 2.431541 8 C 4.994924 6.235329 4.921365 2.422530 2.798513 9 C 5.194078 6.459307 4.651039 1.397366 2.422385 10 H 5.009052 6.133490 3.822898 1.089424 2.161467 11 H 4.237772 5.253847 4.889756 3.891320 3.419992 12 H 5.933241 7.167484 5.971774 3.408727 3.887890 13 H 6.227875 7.510056 5.571598 2.157935 3.408573 14 C 2.711043 3.526067 1.431878 2.534813 1.502931 15 H 3.582361 4.359683 1.994194 2.692450 2.194461 16 H 3.022719 3.417562 2.082623 3.244815 2.180571 17 C 1.843885 2.618474 2.728973 3.779654 2.492002 18 H 2.450752 2.683651 3.137443 4.200929 2.903864 19 H 2.425261 3.026907 3.674099 4.595289 3.432272 6 7 8 9 10 6 C 0.000000 7 C 1.403088 0.000000 8 C 2.424669 1.396543 0.000000 9 C 2.803756 2.424569 1.399211 0.000000 10 H 3.421239 3.892486 3.409018 2.157964 0.000000 11 H 2.164230 1.088240 2.156358 3.409306 4.980709 12 H 3.411174 2.156489 1.089380 2.159640 4.306914 13 H 3.892373 3.409884 2.160093 1.088625 2.483800 14 C 2.500755 3.793625 4.300333 3.811980 2.755188 15 H 3.443774 4.612894 4.861720 4.080142 2.460523 16 H 2.898251 4.218430 4.846632 4.458760 3.462228 17 C 1.481599 2.515424 3.791391 4.285096 4.651985 18 H 2.148381 3.174399 4.387238 4.800479 4.987283 19 H 2.169454 2.660434 4.050020 4.839900 5.552566 11 12 13 14 15 11 H 0.000000 12 H 2.480880 0.000000 13 H 4.306193 2.486472 0.000000 14 C 4.663512 5.389616 4.689947 0.000000 15 H 5.566773 5.932350 4.770760 1.108787 0.000000 16 H 4.988425 5.917780 5.347641 1.106694 1.803776 17 C 2.738876 4.669337 5.373690 2.840882 3.931647 18 H 3.377045 5.263860 5.869169 2.994300 4.091849 19 H 2.427095 4.738887 5.909549 3.929751 5.007375 16 17 18 19 16 H 0.000000 17 C 2.921984 0.000000 18 H 2.650179 1.110156 0.000000 19 H 4.012781 1.104883 1.752176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865776 0.6968626 0.5727730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707153699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782260390659E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000714468 -0.000004768 0.000202660 2 8 0.000280475 0.000408429 0.000794318 3 8 0.000094560 -0.000220319 -0.000512077 4 6 0.000018506 0.000012176 0.000248111 5 6 0.000007381 -0.000037477 -0.000090245 6 6 0.000013381 -0.000045856 -0.000261235 7 6 0.000112563 0.000022895 -0.000177936 8 6 0.000113808 0.000076508 0.000161155 9 6 0.000110524 0.000079565 0.000383673 10 1 -0.000003199 -0.000003186 0.000034783 11 1 0.000013687 0.000007081 -0.000029743 12 1 0.000011100 0.000010702 0.000021622 13 1 -0.000003595 0.000004661 0.000059494 14 6 -0.000058269 -0.000069818 -0.000260000 15 1 -0.000004633 -0.000006772 -0.000023184 16 1 -0.000014816 -0.000002595 -0.000029619 17 6 -0.000000120 -0.000197234 -0.000402716 18 1 0.000013841 -0.000050435 -0.000057155 19 1 0.000009274 0.000016443 -0.000061905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794318 RMS 0.000206929 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025556317 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.83744 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.963861 -0.271017 -0.465373 2 8 0 -3.199694 -0.312992 0.314531 3 8 0 -1.336080 1.294760 -0.461312 4 6 0 2.156925 1.203140 -0.027224 5 6 0 0.872806 0.723808 0.254353 6 6 0 0.633601 -0.664793 0.303519 7 6 0 1.690627 -1.558724 0.074043 8 6 0 2.970019 -1.071952 -0.202341 9 6 0 3.204530 0.306555 -0.253197 10 1 0 2.340502 2.275895 -0.075636 11 1 0 1.515514 -2.632072 0.113292 12 1 0 3.788174 -1.768849 -0.380350 13 1 0 4.202830 0.681137 -0.472665 14 6 0 -0.290846 1.654772 0.448891 15 1 0 -0.069907 2.703256 0.163876 16 1 0 -0.678485 1.636951 1.485303 17 6 0 -0.736104 -1.150538 0.592288 18 1 0 -0.994815 -1.003264 1.662005 19 1 0 -0.856833 -2.235923 0.424032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461949 0.000000 3 O 1.686945 2.580669 0.000000 4 C 4.398407 5.577528 3.521066 0.000000 5 C 3.091013 4.202836 2.391096 1.399288 0.000000 6 C 2.737346 3.849421 2.881746 2.432916 1.409911 7 C 3.912089 5.052220 4.194035 2.802781 2.431316 8 C 5.005382 6.237671 4.920455 2.422360 2.798504 9 C 5.204889 6.459121 4.651559 1.397285 2.422528 10 H 5.016592 6.127670 3.824739 1.089425 2.161481 11 H 4.244465 5.258500 4.886897 3.891016 3.419781 12 H 5.944463 7.171659 5.970782 3.408576 3.887874 13 H 6.239770 7.510348 5.572808 2.157923 3.408729 14 C 2.709893 3.514477 1.431989 2.534214 1.502872 15 H 3.581804 4.349255 1.994471 2.691774 2.194335 16 H 3.016235 3.395510 2.082988 3.242758 2.180727 17 C 1.843798 2.616852 2.729382 3.780636 2.493183 18 H 2.449688 2.674632 3.147356 4.201806 2.907279 19 H 2.424337 3.032929 3.671408 4.594945 3.432266 6 7 8 9 10 6 C 0.000000 7 C 1.403238 0.000000 8 C 2.424978 1.396488 0.000000 9 C 2.804126 2.424510 1.399236 0.000000 10 H 3.421245 3.892177 3.408874 2.157863 0.000000 11 H 2.164288 1.088247 2.156197 3.409196 4.980406 12 H 3.411443 2.156462 1.089372 2.159655 4.306804 13 H 3.892735 3.409843 2.160143 1.088614 2.483778 14 C 2.501224 3.793851 4.300275 3.811597 2.754073 15 H 3.443571 4.612161 4.860808 4.079223 2.459690 16 H 2.901071 4.220982 4.847461 4.457594 3.458188 17 C 1.481697 2.514800 3.791168 4.285622 4.653178 18 H 2.147507 3.168873 4.381827 4.797720 4.989651 19 H 2.168955 2.659068 4.048699 4.839163 5.552398 11 12 13 14 15 11 H 0.000000 12 H 2.480689 0.000000 13 H 4.306085 2.486542 0.000000 14 C 4.663968 5.389548 4.689388 0.000000 15 H 5.566134 5.931332 4.769741 1.108768 0.000000 16 H 4.992054 5.918714 5.345508 1.106676 1.803758 17 C 2.737547 4.668771 5.374218 2.844043 3.934346 18 H 3.369462 5.256835 5.865964 3.005391 4.103430 19 H 2.425185 4.737222 5.908764 3.931726 5.008236 16 17 18 19 16 H 0.000000 17 C 2.927608 0.000000 18 H 2.664963 1.110367 0.000000 19 H 4.019610 1.104965 1.752445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913314 0.6959620 0.5721274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652160461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783303226277E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000656709 -0.000003697 0.000202697 2 8 0.000286285 0.000379941 0.000721622 3 8 0.000080680 -0.000205665 -0.000468505 4 6 0.000011108 0.000009033 0.000230057 5 6 0.000006315 -0.000034300 -0.000084442 6 6 0.000011101 -0.000041902 -0.000240646 7 6 0.000104366 0.000022464 -0.000164067 8 6 0.000099761 0.000070522 0.000149175 9 6 0.000096262 0.000071416 0.000355255 10 1 -0.000003792 -0.000003651 0.000032268 11 1 0.000012967 0.000007210 -0.000027473 12 1 0.000009570 0.000009885 0.000019957 13 1 -0.000005281 0.000003507 0.000055213 14 6 -0.000054236 -0.000063617 -0.000243678 15 1 -0.000004280 -0.000006395 -0.000022182 16 1 -0.000013417 -0.000001817 -0.000027793 17 6 -0.000002756 -0.000184317 -0.000373536 18 1 0.000013415 -0.000047348 -0.000056510 19 1 0.000008639 0.000018732 -0.000057411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721622 RMS 0.000191096 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028059498 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.10672 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.970616 -0.271054 -0.464004 2 8 0 -3.195688 -0.304009 0.333578 3 8 0 -1.333971 1.290260 -0.472601 4 6 0 2.157786 1.203829 -0.020007 5 6 0 0.872180 0.722543 0.251792 6 6 0 0.633828 -0.666290 0.295767 7 6 0 1.693155 -1.558419 0.068984 8 6 0 2.973846 -1.069817 -0.197698 9 6 0 3.207708 0.309055 -0.241862 10 1 0 2.340661 2.276906 -0.063757 11 1 0 1.518756 -2.632059 0.103297 12 1 0 3.793606 -1.765475 -0.373107 13 1 0 4.207192 0.685199 -0.453063 14 6 0 -0.292650 1.653005 0.441165 15 1 0 -0.071372 2.701159 0.155268 16 1 0 -0.683967 1.636574 1.476203 17 6 0 -0.735435 -1.156235 0.580037 18 1 0 -0.992100 -1.020133 1.651942 19 1 0 -0.854049 -2.240243 0.401210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462198 0.000000 3 O 1.686148 2.580234 0.000000 4 C 4.406372 5.572995 3.522027 0.000000 5 C 3.095333 4.196194 2.390429 1.399391 0.000000 6 C 2.741640 3.846800 2.879359 2.433003 1.409823 7 C 3.919771 5.054141 4.191871 2.802465 2.431091 8 C 5.015641 6.239541 4.919637 2.422188 2.798499 9 C 5.215449 6.458363 4.652188 1.397203 2.422676 10 H 5.023884 6.121288 3.826689 1.089428 2.161494 11 H 4.251105 5.262967 4.884086 3.890707 3.419571 12 H 5.955486 7.175341 5.969880 3.408424 3.887861 13 H 6.251388 7.509991 5.574134 2.157911 3.408889 14 C 2.708672 3.502729 1.432097 2.533589 1.502814 15 H 3.581156 4.338684 1.994746 2.691071 2.194204 16 H 3.009803 3.373454 2.083333 3.240598 2.180878 17 C 1.843702 2.615315 2.729768 3.781624 2.494389 18 H 2.448640 2.665843 3.157289 4.202761 2.910820 19 H 2.423432 3.039219 3.668559 4.594584 3.432243 6 7 8 9 10 6 C 0.000000 7 C 1.403389 0.000000 8 C 2.425289 1.396431 0.000000 9 C 2.804496 2.424449 1.399260 0.000000 10 H 3.421248 3.891864 3.408727 2.157760 0.000000 11 H 2.164346 1.088254 2.156035 3.409083 4.980098 12 H 3.411715 2.156435 1.089364 2.159670 4.306691 13 H 3.893096 3.409799 2.160192 1.088604 2.483753 14 C 2.501726 3.794099 4.300222 3.811199 2.752913 15 H 3.443365 4.611400 4.859856 4.078265 2.458835 16 H 2.903996 4.223619 4.848309 4.456365 3.453966 17 C 1.481802 2.514156 3.790925 4.286137 4.654385 18 H 2.146639 3.163243 4.376342 4.794958 4.992132 19 H 2.168462 2.657726 4.047391 4.838422 5.552207 11 12 13 14 15 11 H 0.000000 12 H 2.480499 0.000000 13 H 4.305975 2.486613 0.000000 14 C 4.664453 5.389484 4.688803 0.000000 15 H 5.565468 5.930267 4.768676 1.108750 0.000000 16 H 4.995807 5.919675 5.343278 1.106663 1.803742 17 C 2.736186 4.668177 5.374731 2.847311 3.937118 18 H 3.361697 5.249700 5.862750 3.016766 4.115311 19 H 2.423319 4.735575 5.907973 3.933720 5.009045 16 17 18 19 16 H 0.000000 17 C 2.933521 0.000000 18 H 2.680283 1.110577 0.000000 19 H 4.026692 1.105044 1.752730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958008 0.6951160 0.5715305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614681696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784262744943E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000601017 -0.000001813 0.000201826 2 8 0.000288979 0.000349787 0.000649749 3 8 0.000066808 -0.000189958 -0.000424630 4 6 0.000004559 0.000005879 0.000211060 5 6 0.000005784 -0.000031169 -0.000079267 6 6 0.000009107 -0.000038127 -0.000220562 7 6 0.000096718 0.000021962 -0.000149679 8 6 0.000086635 0.000064328 0.000138232 9 6 0.000083047 0.000063511 0.000326800 10 1 -0.000004294 -0.000004057 0.000029601 11 1 0.000012273 0.000007276 -0.000025105 12 1 0.000008098 0.000009073 0.000018490 13 1 -0.000006855 0.000002394 0.000050940 14 6 -0.000049713 -0.000057508 -0.000226766 15 1 -0.000003898 -0.000006018 -0.000021065 16 1 -0.000011971 -0.000001119 -0.000025849 17 6 -0.000005310 -0.000171389 -0.000344815 18 1 0.000013026 -0.000044232 -0.000056061 19 1 0.000008024 0.000021180 -0.000052901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649749 RMS 0.000175415 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031067453 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.37601 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.977275 -0.271066 -0.462558 2 8 0 -3.191274 -0.294998 0.352539 3 8 0 -1.332027 1.285770 -0.483757 4 6 0 2.158512 1.204475 -0.012808 5 6 0 0.871476 0.721266 0.249168 6 6 0 0.634023 -0.667783 0.288000 7 6 0 1.695652 -1.558109 0.063971 8 6 0 2.977579 -1.067706 -0.192997 9 6 0 3.210732 0.311506 -0.230494 10 1 0 2.340653 2.277859 -0.051911 11 1 0 1.522008 -2.632025 0.093374 12 1 0 3.798933 -1.762129 -0.365778 13 1 0 4.211340 0.689189 -0.433409 14 6 0 -0.294464 1.651293 0.433332 15 1 0 -0.072814 2.699062 0.146373 16 1 0 -0.689331 1.636431 1.467037 17 6 0 -0.734784 -1.161980 0.567654 18 1 0 -0.989377 -1.037298 1.641658 19 1 0 -0.851270 -2.244458 0.378010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462446 0.000000 3 O 1.685388 2.579732 0.000000 4 C 4.414095 5.567954 3.523105 0.000000 5 C 3.099462 4.189202 2.389826 1.399495 0.000000 6 C 2.745833 3.843960 2.877035 2.433085 1.409734 7 C 3.927354 5.055766 4.189809 2.802143 2.430867 8 C 5.025721 6.240948 4.918952 2.422012 2.798500 9 C 5.225770 6.457047 4.652955 1.397121 2.422829 10 H 5.030920 6.114359 3.828748 1.089430 2.161507 11 H 4.257719 5.267247 4.881364 3.890391 3.419360 12 H 5.966340 7.178541 5.969117 3.408270 3.887854 13 H 6.262739 7.508997 5.575604 2.157899 3.409052 14 C 2.707386 3.490857 1.432200 2.532939 1.502758 15 H 3.580424 4.328012 1.995013 2.690343 2.194067 16 H 3.003445 3.351454 2.083655 3.238323 2.181020 17 C 1.843597 2.613863 2.730136 3.782619 2.495620 18 H 2.447607 2.657289 3.167245 4.203809 2.914507 19 H 2.422544 3.045762 3.665553 4.594200 3.432197 6 7 8 9 10 6 C 0.000000 7 C 1.403541 0.000000 8 C 2.425603 1.396375 0.000000 9 C 2.804866 2.424384 1.399283 0.000000 10 H 3.421248 3.891543 3.408576 2.157655 0.000000 11 H 2.164403 1.088261 2.155873 3.408966 4.979784 12 H 3.411989 2.156408 1.089357 2.159686 4.306576 13 H 3.893456 3.409754 2.160242 1.088593 2.483724 14 C 2.502264 3.794371 4.300175 3.810786 2.751706 15 H 3.443156 4.610615 4.858869 4.077270 2.457957 16 H 2.907025 4.226325 4.849154 4.455056 3.449556 17 C 1.481914 2.513490 3.790661 4.286642 4.655606 18 H 2.145777 3.157487 4.370769 4.792196 4.994752 19 H 2.167972 2.656409 4.046094 4.837674 5.551987 11 12 13 14 15 11 H 0.000000 12 H 2.480308 0.000000 13 H 4.305864 2.486687 0.000000 14 C 4.664971 5.389427 4.688193 0.000000 15 H 5.564778 5.929161 4.767569 1.108735 0.000000 16 H 4.999668 5.920636 5.340930 1.106656 1.803727 17 C 2.734791 4.667554 5.375229 2.850690 3.939966 18 H 3.353713 5.242431 5.859532 3.028445 4.127512 19 H 2.421503 4.733947 5.907174 3.935731 5.009795 16 17 18 19 16 H 0.000000 17 C 2.939738 0.000000 18 H 2.696173 1.110787 0.000000 19 H 4.034043 1.105121 1.753031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999812 0.6943216 0.5709785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592025644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000127 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785139400534E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000547237 0.000000435 0.000200007 2 8 0.000288684 0.000318427 0.000578902 3 8 0.000053388 -0.000173512 -0.000381019 4 6 -0.000001163 0.000002805 0.000191482 5 6 0.000005746 -0.000028035 -0.000074388 6 6 0.000007356 -0.000034529 -0.000200812 7 6 0.000089456 0.000021411 -0.000134993 8 6 0.000074281 0.000058017 0.000127945 9 6 0.000070812 0.000055873 0.000298343 10 1 -0.000004705 -0.000004403 0.000026857 11 1 0.000011590 0.000007291 -0.000022685 12 1 0.000006663 0.000008272 0.000017144 13 1 -0.000008324 0.000001329 0.000046666 14 6 -0.000044873 -0.000051537 -0.000209348 15 1 -0.000003501 -0.000005648 -0.000019827 16 1 -0.000010510 -0.000000509 -0.000023828 17 6 -0.000007752 -0.000158408 -0.000316330 18 1 0.000012669 -0.000041068 -0.000055795 19 1 0.000007420 0.000023791 -0.000048322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578902 RMS 0.000159935 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034723513 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.64529 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.983844 -0.271043 -0.461036 2 8 0 -3.186457 -0.285986 0.371414 3 8 0 -1.330264 1.281308 -0.494760 4 6 0 2.159107 1.205075 -0.005653 5 6 0 0.870698 0.719979 0.246464 6 6 0 0.634188 -0.669274 0.280209 7 6 0 1.698124 -1.557798 0.059023 8 6 0 2.981223 -1.065625 -0.188212 9 6 0 3.213607 0.313903 -0.219093 10 1 0 2.340477 2.278752 -0.040143 11 1 0 1.525276 -2.631971 0.083562 12 1 0 3.804165 -1.758818 -0.358307 13 1 0 4.215280 0.693100 -0.413707 14 6 0 -0.296278 1.649640 0.425392 15 1 0 -0.074220 2.696968 0.137192 16 1 0 -0.694545 1.636525 1.457815 17 6 0 -0.734148 -1.167772 0.555114 18 1 0 -0.986645 -1.054786 1.631121 19 1 0 -0.848497 -2.248556 0.354385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462694 0.000000 3 O 1.684665 2.579170 0.000000 4 C 4.421577 5.562418 3.524309 0.000000 5 C 3.103399 4.181875 2.389296 1.399600 0.000000 6 C 2.749931 3.840905 2.874791 2.433163 1.409645 7 C 3.934855 5.057096 4.187879 2.801813 2.430644 8 C 5.035641 6.241898 4.918434 2.421835 2.798507 9 C 5.235857 6.455183 4.653884 1.397038 2.422987 10 H 5.037694 6.106903 3.830916 1.089434 2.161520 11 H 4.264328 5.271331 4.878763 3.890068 3.419149 12 H 5.977046 7.181262 5.968530 3.408114 3.887854 13 H 6.273830 7.507378 5.577241 2.157886 3.409219 14 C 2.706041 3.478893 1.432297 2.532263 1.502704 15 H 3.579613 4.317279 1.995270 2.689591 2.193923 16 H 2.997182 3.329556 2.083955 3.235926 2.181150 17 C 1.843481 2.612491 2.730492 3.783622 2.496878 18 H 2.446585 2.648979 3.177228 4.204968 2.918353 19 H 2.421669 3.052544 3.662388 4.593787 3.432124 6 7 8 9 10 6 C 0.000000 7 C 1.403694 0.000000 8 C 2.425920 1.396317 0.000000 9 C 2.805236 2.424315 1.399305 0.000000 10 H 3.421243 3.891216 3.408422 2.157547 0.000000 11 H 2.164460 1.088268 2.155709 3.408847 4.979464 12 H 3.412267 2.156382 1.089350 2.159702 4.306458 13 H 3.893816 3.409705 2.160291 1.088583 2.483692 14 C 2.502840 3.794670 4.300138 3.810361 2.750451 15 H 3.442947 4.609809 4.857852 4.076242 2.457054 16 H 2.910154 4.229087 4.849978 4.453651 3.444951 17 C 1.482031 2.512802 3.790376 4.287136 4.656842 18 H 2.144920 3.151586 4.365096 4.789439 4.997533 19 H 2.167484 2.655120 4.044810 4.836917 5.551732 11 12 13 14 15 11 H 0.000000 12 H 2.480117 0.000000 13 H 4.305751 2.486762 0.000000 14 C 4.665523 5.389379 4.687559 0.000000 15 H 5.564068 5.928020 4.766422 1.108723 0.000000 16 H 5.003623 5.921574 5.338447 1.106655 1.803715 17 C 2.733357 4.666901 5.375714 2.854184 3.942890 18 H 3.345475 5.235011 5.856317 3.040445 4.140048 19 H 2.419742 4.732339 5.906364 3.937756 5.010478 16 17 18 19 16 H 0.000000 17 C 2.946272 0.000000 18 H 2.712658 1.110995 0.000000 19 H 4.041672 1.105198 1.753347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038672 0.6935765 0.5704683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581943545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785933855125E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000495204 0.000002741 0.000197245 2 8 0.000285490 0.000286311 0.000509278 3 8 0.000040764 -0.000156686 -0.000338182 4 6 -0.000006074 -0.000000117 0.000171686 5 6 0.000006168 -0.000024897 -0.000069585 6 6 0.000005793 -0.000031082 -0.000181306 7 6 0.000082479 0.000020837 -0.000120258 8 6 0.000062591 0.000051666 0.000118012 9 6 0.000059483 0.000048556 0.000269922 10 1 -0.000005024 -0.000004689 0.000024081 11 1 0.000010907 0.000007253 -0.000020253 12 1 0.000005261 0.000007486 0.000015868 13 1 -0.000009684 0.000000319 0.000042394 14 6 -0.000039852 -0.000045745 -0.000191473 15 1 -0.000003103 -0.000005288 -0.000018474 16 1 -0.000009069 0.000000012 -0.000021757 17 6 -0.000010093 -0.000145389 -0.000287871 18 1 0.000012335 -0.000037835 -0.000055683 19 1 0.000006833 0.000026547 -0.000043644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509278 RMS 0.000144706 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039207283 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.91457 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.990326 -0.270976 -0.459437 2 8 0 -3.181240 -0.277004 0.390201 3 8 0 -1.328695 1.276895 -0.505590 4 6 0 2.159573 1.205628 0.001438 5 6 0 0.869848 0.718681 0.243664 6 6 0 0.634324 -0.670761 0.272389 7 6 0 1.700574 -1.557486 0.054160 8 6 0 2.984784 -1.063579 -0.183319 9 6 0 3.216337 0.316242 -0.207665 10 1 0 2.340137 2.279581 -0.028488 11 1 0 1.528564 -2.631901 0.073893 12 1 0 3.809310 -1.755550 -0.350650 13 1 0 4.219013 0.696927 -0.393964 14 6 0 -0.298084 1.648049 0.417351 15 1 0 -0.075579 2.694880 0.127731 16 1 0 -0.699585 1.636860 1.448549 17 6 0 -0.733529 -1.173609 0.542398 18 1 0 -0.983903 -1.072616 1.620306 19 1 0 -0.845729 -2.252522 0.330296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462941 0.000000 3 O 1.683980 2.578558 0.000000 4 C 4.428817 5.556402 3.525644 0.000000 5 C 3.107147 4.174227 2.388844 1.399708 0.000000 6 C 2.753940 3.837636 2.872640 2.433235 1.409554 7 C 3.942287 5.058128 4.186109 2.801475 2.430422 8 C 5.045412 6.242393 4.918107 2.421654 2.798521 9 C 5.245717 6.452780 4.654990 1.396955 2.423152 10 H 5.044201 6.098936 3.833189 1.089438 2.161534 11 H 4.270948 5.275210 4.876312 3.889737 3.418936 12 H 5.987618 7.183505 5.968151 3.407958 3.887861 13 H 6.284665 7.505145 5.579058 2.157873 3.409392 14 C 2.704643 3.466865 1.432388 2.531560 1.502651 15 H 3.578732 4.306520 1.995515 2.688815 2.193773 16 H 2.991029 3.307806 2.084230 3.233400 2.181266 17 C 1.843355 2.611197 2.730837 3.784632 2.498163 18 H 2.445576 2.640918 3.187243 4.206253 2.922375 19 H 2.420807 3.059554 3.659063 4.593341 3.432018 6 7 8 9 10 6 C 0.000000 7 C 1.403850 0.000000 8 C 2.426239 1.396258 0.000000 9 C 2.805604 2.424241 1.399326 0.000000 10 H 3.421234 3.890881 3.408264 2.157437 0.000000 11 H 2.164518 1.088276 2.155544 3.408724 4.979136 12 H 3.412547 2.156355 1.089342 2.159718 4.306338 13 H 3.894174 3.409653 2.160341 1.088572 2.483656 14 C 2.503454 3.794997 4.300112 3.809923 2.749148 15 H 3.442735 4.608986 4.856809 4.075184 2.456127 16 H 2.913379 4.231894 4.850767 4.452137 3.440151 17 C 1.482155 2.512089 3.790069 4.287620 4.658095 18 H 2.144068 3.145525 4.359314 4.786692 5.000499 19 H 2.166997 2.653861 4.043540 4.836147 5.551434 11 12 13 14 15 11 H 0.000000 12 H 2.479926 0.000000 13 H 4.305636 2.486840 0.000000 14 C 4.666110 5.389342 4.686901 0.000000 15 H 5.563342 5.926849 4.765239 1.108713 0.000000 16 H 5.007659 5.922474 5.335817 1.106661 1.803705 17 C 2.731882 4.666216 5.376184 2.857797 3.945891 18 H 3.336952 5.227423 5.853110 3.052781 4.152934 19 H 2.418044 4.730756 5.905540 3.939790 5.011083 16 17 18 19 16 H 0.000000 17 C 2.953133 0.000000 18 H 2.729761 1.111203 0.000000 19 H 4.049584 1.105273 1.753680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074524 0.6928791 0.5699974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582580710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786647000686E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000444871 0.000004827 0.000193594 2 8 0.000279559 0.000253884 0.000441042 3 8 0.000029198 -0.000139791 -0.000296520 4 6 -0.000010204 -0.000002843 0.000151971 5 6 0.000006998 -0.000021734 -0.000064669 6 6 0.000004397 -0.000027787 -0.000161988 7 6 0.000075707 0.000020253 -0.000105681 8 6 0.000051490 0.000045349 0.000108165 9 6 0.000049018 0.000041609 0.000241620 10 1 -0.000005252 -0.000004917 0.000021315 11 1 0.000010217 0.000007171 -0.000017839 12 1 0.000003888 0.000006719 0.000014619 13 1 -0.000010931 -0.000000630 0.000038137 14 6 -0.000034764 -0.000040174 -0.000173225 15 1 -0.000002715 -0.000004943 -0.000017011 16 1 -0.000007675 0.000000441 -0.000019668 17 6 -0.000012346 -0.000132356 -0.000259317 18 1 0.000012023 -0.000034516 -0.000055709 19 1 0.000006263 0.000029439 -0.000038836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444871 RMS 0.000129792 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044790612 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.18385 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.996723 -0.270858 -0.457760 2 8 0 -3.175626 -0.268077 0.408897 3 8 0 -1.327329 1.272545 -0.516235 4 6 0 2.159911 1.206132 0.008447 5 6 0 0.868929 0.717373 0.240760 6 6 0 0.634434 -0.672242 0.264535 7 6 0 1.703003 -1.557177 0.049397 8 6 0 2.988266 -1.061572 -0.178300 9 6 0 3.218922 0.318518 -0.196213 10 1 0 2.339634 2.280347 -0.016978 11 1 0 1.531872 -2.631817 0.064399 12 1 0 3.814371 -1.752332 -0.342771 13 1 0 4.222542 0.700664 -0.374192 14 6 0 -0.299877 1.646526 0.409211 15 1 0 -0.076883 2.692802 0.117994 16 1 0 -0.704434 1.637436 1.439248 17 6 0 -0.732925 -1.179488 0.529487 18 1 0 -0.981153 -1.090807 1.609185 19 1 0 -0.842965 -2.256339 0.305708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463186 0.000000 3 O 1.683330 2.577903 0.000000 4 C 4.435815 5.549919 3.527115 0.000000 5 C 3.110706 4.166270 2.388473 1.399817 0.000000 6 C 2.757863 3.834155 2.870594 2.433300 1.409462 7 C 3.949658 5.058858 4.184516 2.801128 2.430201 8 C 5.055041 6.242435 4.917993 2.421472 2.798543 9 C 5.255352 6.449844 4.656283 1.396871 2.423324 10 H 5.050438 6.090477 3.835562 1.089442 2.161547 11 H 4.277588 5.278871 4.874034 3.889398 3.418724 12 H 5.998067 7.185268 5.968002 3.407800 3.887876 13 H 6.295244 7.502304 5.581065 2.157860 3.409570 14 C 2.703200 3.454799 1.432470 2.530833 1.502600 15 H 3.577787 4.295769 1.995743 2.688017 2.193616 16 H 2.985002 3.286242 2.084480 3.230741 2.181366 17 C 1.843217 2.609980 2.731175 3.785652 2.499476 18 H 2.444578 2.633114 3.197292 4.207680 2.926586 19 H 2.419954 3.066780 3.655574 4.592857 3.431875 6 7 8 9 10 6 C 0.000000 7 C 1.404007 0.000000 8 C 2.426562 1.396198 0.000000 9 C 2.805971 2.424163 1.399347 0.000000 10 H 3.421218 3.890539 3.408103 2.157323 0.000000 11 H 2.164575 1.088284 2.155378 3.408597 4.978800 12 H 3.412831 2.156329 1.089335 2.159736 4.306215 13 H 3.894530 3.409597 2.160390 1.088561 2.483615 14 C 2.504107 3.795353 4.300098 3.809473 2.747796 15 H 3.442523 4.608148 4.855744 4.074099 2.455176 16 H 2.916698 4.234736 4.851509 4.450505 3.435153 17 C 1.482285 2.511351 3.789740 4.288095 4.659366 18 H 2.143222 3.139289 4.353417 4.783961 5.003669 19 H 2.166510 2.652636 4.042284 4.835364 5.551088 11 12 13 14 15 11 H 0.000000 12 H 2.479735 0.000000 13 H 4.305519 2.486921 0.000000 14 C 4.666735 5.389318 4.686219 0.000000 15 H 5.562602 5.925654 4.764023 1.108705 0.000000 16 H 5.011766 5.923320 5.333029 1.106673 1.803699 17 C 2.730362 4.665500 5.376640 2.861529 3.948968 18 H 3.328118 5.219655 5.849922 3.065463 4.166179 19 H 2.416416 4.729200 5.904701 3.941829 5.011598 16 17 18 19 16 H 0.000000 17 C 2.960327 0.000000 18 H 2.747501 1.111409 0.000000 19 H 4.057781 1.105348 1.754028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107303 0.6922281 0.5695640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592458393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787279967241E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000396212 0.000006478 0.000189083 2 8 0.000271034 0.000221563 0.000374383 3 8 0.000018872 -0.000123099 -0.000256358 4 6 -0.000013561 -0.000005336 0.000132580 5 6 0.000008173 -0.000018576 -0.000059498 6 6 0.000003133 -0.000024625 -0.000142834 7 6 0.000069114 0.000019668 -0.000091452 8 6 0.000040921 0.000039126 0.000098219 9 6 0.000039379 0.000035082 0.000213541 10 1 -0.000005394 -0.000005088 0.000018592 11 1 0.000009519 0.000007050 -0.000015482 12 1 0.000002543 0.000005978 0.000013360 13 1 -0.000012059 -0.000001514 0.000033909 14 6 -0.000029701 -0.000034870 -0.000154697 15 1 -0.000002347 -0.000004616 -0.000015449 16 1 -0.000006350 0.000000778 -0.000017586 17 6 -0.000014505 -0.000119352 -0.000230580 18 1 0.000011731 -0.000031098 -0.000055853 19 1 0.000005710 0.000032450 -0.000033878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396212 RMS 0.000115262 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 21 Maximum DWI gradient std dev = 0.051858038 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.45313 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.003037 -0.270685 -0.456006 2 8 0 -3.169618 -0.259229 0.427500 3 8 0 -1.326170 1.268272 -0.526686 4 6 0 2.160125 1.206585 0.015359 5 6 0 0.867944 0.716058 0.237745 6 6 0 0.634517 -0.673715 0.256648 7 6 0 1.705413 -1.556872 0.044750 8 6 0 2.991667 -1.059609 -0.173141 9 6 0 3.221364 0.320730 -0.184744 10 1 0 2.338972 2.281047 -0.005640 11 1 0 1.535200 -2.631721 0.055107 12 1 0 3.819349 -1.749170 -0.334643 13 1 0 4.225867 0.704306 -0.354402 14 6 0 -0.301649 1.645073 0.400977 15 1 0 -0.078124 2.690737 0.107989 16 1 0 -0.709078 1.638256 1.429919 17 6 0 -0.732337 -1.185405 0.516367 18 1 0 -0.978397 -1.109370 1.597735 19 1 0 -0.840206 -2.259991 0.280592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463429 0.000000 3 O 1.682716 2.577214 0.000000 4 C 4.442570 5.542980 3.528720 0.000000 5 C 3.114079 4.158017 2.388186 1.399929 0.000000 6 C 2.761703 3.830461 2.868662 2.433358 1.409367 7 C 3.956973 5.059279 4.183117 2.800772 2.429982 8 C 5.064532 6.242020 4.918103 2.421287 2.798575 9 C 5.264762 6.446382 4.657770 1.396786 2.423502 10 H 5.056403 6.081544 3.838029 1.089447 2.161561 11 H 4.284256 5.282301 4.871947 3.889050 3.418511 12 H 6.008396 7.186546 5.968098 3.407641 3.887900 13 H 6.305567 7.498865 5.583266 2.157846 3.409754 14 C 2.701717 3.442720 1.432543 2.530079 1.502552 15 H 3.576787 4.285058 1.995955 2.687200 2.193454 16 H 2.979111 3.264897 2.084705 3.227947 2.181451 17 C 1.843068 2.608839 2.731507 3.786682 2.500819 18 H 2.443590 2.625574 3.207381 4.209261 2.930996 19 H 2.419110 3.074214 3.651917 4.592329 3.431688 6 7 8 9 10 6 C 0.000000 7 C 1.404167 0.000000 8 C 2.426889 1.396137 0.000000 9 C 2.806336 2.424080 1.399367 0.000000 10 H 3.421196 3.890187 3.407939 2.157206 0.000000 11 H 2.164633 1.088293 2.155211 3.408467 4.978457 12 H 3.413119 2.156303 1.089327 2.159755 4.306090 13 H 3.894884 3.409536 2.160440 1.088550 2.483570 14 C 2.504799 3.795741 4.300099 3.809012 2.746394 15 H 3.442310 4.607297 4.854663 4.072990 2.454203 16 H 2.920107 4.237606 4.852194 4.448751 3.429959 17 C 1.482421 2.510585 3.789387 4.288560 4.660657 18 H 2.142382 3.132867 4.347400 4.781256 5.007063 19 H 2.166022 2.651447 4.041045 4.834564 5.550687 11 12 13 14 15 11 H 0.000000 12 H 2.479544 0.000000 13 H 4.305400 2.487005 0.000000 14 C 4.667399 5.389308 4.685514 0.000000 15 H 5.561850 5.924440 4.762778 1.108701 0.000000 16 H 5.015934 5.924102 5.330079 1.106692 1.803696 17 C 2.728794 4.664750 5.377085 2.865382 3.952119 18 H 3.318949 5.211698 5.846762 3.078502 4.179791 19 H 2.414866 4.727674 5.903844 3.943864 5.012013 16 17 18 19 16 H 0.000000 17 C 2.967858 0.000000 18 H 2.765889 1.111613 0.000000 19 H 4.066261 1.105423 1.754392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136945 0.6916228 0.5691666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610437041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 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) = -0.787834127725E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000349253 0.000007534 0.000183752 2 8 0.000260090 0.000189731 0.000309483 3 8 0.000009911 -0.000106841 -0.000217934 4 6 -0.000016196 -0.000007572 0.000113732 5 6 0.000009649 -0.000015418 -0.000053999 6 6 0.000001984 -0.000021617 -0.000123854 7 6 0.000062658 0.000019097 -0.000077735 8 6 0.000030877 0.000033071 0.000088033 9 6 0.000030552 0.000028991 0.000185796 10 1 -0.000005451 -0.000005206 0.000015947 11 1 0.000008809 0.000006897 -0.000013207 12 1 0.000001229 0.000005269 0.000012068 13 1 -0.000013068 -0.000002328 0.000029728 14 6 -0.000024747 -0.000029867 -0.000135998 15 1 -0.000002005 -0.000004314 -0.000013801 16 1 -0.000005106 0.000001021 -0.000015536 17 6 -0.000016565 -0.000106435 -0.000201619 18 1 0.000011457 -0.000027574 -0.000056099 19 1 0.000005175 0.000035562 -0.000028756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349253 RMS 0.000101195 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060987349 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.72241 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.009268 -0.270454 -0.454173 2 8 0 -3.163221 -0.250483 0.446007 3 8 0 -1.325222 1.264088 -0.536935 4 6 0 2.160217 1.206989 0.022163 5 6 0 0.866897 0.714738 0.234614 6 6 0 0.634574 -0.675179 0.248729 7 6 0 1.707801 -1.556572 0.040231 8 6 0 2.994988 -1.057694 -0.167832 9 6 0 3.223663 0.322873 -0.173263 10 1 0 2.338156 2.281683 0.005504 11 1 0 1.538543 -2.631616 0.046040 12 1 0 3.824240 -1.746071 -0.326247 13 1 0 4.228988 0.707851 -0.334608 14 6 0 -0.303396 1.643695 0.392653 15 1 0 -0.079297 2.688688 0.097721 16 1 0 -0.713506 1.639321 1.420571 17 6 0 -0.731765 -1.191356 0.503028 18 1 0 -0.975638 -1.128315 1.585934 19 1 0 -0.837451 -2.263458 0.254928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463670 0.000000 3 O 1.682137 2.576497 0.000000 4 C 4.449083 5.535599 3.530459 0.000000 5 C 3.117268 4.149481 2.387983 1.400044 0.000000 6 C 2.765462 3.826556 2.866850 2.433408 1.409270 7 C 3.964233 5.059385 4.181923 2.800407 2.429764 8 C 5.073886 6.241147 4.918447 2.421101 2.798615 9 C 5.273947 6.442400 4.659453 1.396700 2.423689 10 H 5.062095 6.072154 3.840583 1.089453 2.161576 11 H 4.290952 5.285485 4.870064 3.888694 3.418297 12 H 6.018607 7.187334 5.968451 3.407481 3.887933 13 H 6.315633 7.494832 5.585659 2.157832 3.409944 14 C 2.700200 3.430649 1.432608 2.529301 1.502506 15 H 3.575738 4.274415 1.996148 2.686366 2.193285 16 H 2.973366 3.243800 2.084905 3.225018 2.181519 17 C 1.842908 2.607771 2.731834 3.787724 2.502191 18 H 2.442612 2.618309 3.217511 4.211011 2.935616 19 H 2.418273 3.081847 3.648088 4.591753 3.431452 6 7 8 9 10 6 C 0.000000 7 C 1.404329 0.000000 8 C 2.427219 1.396073 0.000000 9 C 2.806700 2.423991 1.399388 0.000000 10 H 3.421167 3.889828 3.407772 2.157086 0.000000 11 H 2.164691 1.088302 2.155042 3.408332 4.978106 12 H 3.413411 2.156277 1.089320 2.159774 4.305962 13 H 3.895236 3.409472 2.160490 1.088539 2.483520 14 C 2.505530 3.796160 4.300114 3.808540 2.744943 15 H 3.442095 4.606437 4.853567 4.071861 2.453208 16 H 2.923602 4.240496 4.852818 4.446869 3.424571 17 C 1.482562 2.509791 3.789011 4.289017 4.661968 18 H 2.141549 3.126251 4.341261 4.778582 5.010696 19 H 2.165532 2.650300 4.039825 4.833746 5.550225 11 12 13 14 15 11 H 0.000000 12 H 2.479354 0.000000 13 H 4.305279 2.487091 0.000000 14 C 4.668101 5.389315 4.684786 0.000000 15 H 5.561089 5.923211 4.761506 1.108700 0.000000 16 H 5.020156 5.924812 5.326963 1.106718 1.803698 17 C 2.727176 4.663967 5.377517 2.869354 3.955341 18 H 3.309425 5.203545 5.843639 3.091904 4.193771 19 H 2.413405 4.726184 5.902968 3.945887 5.012311 16 17 18 19 16 H 0.000000 17 C 2.975727 0.000000 18 H 2.784936 1.111815 0.000000 19 H 4.075018 1.105498 1.754770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163389 0.6910629 0.5688043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635683687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 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) = -0.788311093580E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000304042 0.000007892 0.000177651 2 8 0.000246897 0.000158726 0.000246525 3 8 0.000002382 -0.000091209 -0.000181432 4 6 -0.000018151 -0.000009533 0.000095601 5 6 0.000011376 -0.000012276 -0.000048134 6 6 0.000000936 -0.000018779 -0.000105095 7 6 0.000056331 0.000018547 -0.000064672 8 6 0.000021367 0.000027248 0.000077524 9 6 0.000022525 0.000023350 0.000158503 10 1 -0.000005431 -0.000005277 0.000013405 11 1 0.000008091 0.000006719 -0.000011035 12 1 -0.000000049 0.000004598 0.000010726 13 1 -0.000013953 -0.000003069 0.000025612 14 6 -0.000019967 -0.000025207 -0.000117234 15 1 -0.000001698 -0.000004040 -0.000012079 16 1 -0.000003954 0.000001172 -0.000013536 17 6 -0.000018523 -0.000093673 -0.000172437 18 1 0.000011202 -0.000023941 -0.000056431 19 1 0.000004661 0.000038752 -0.000023462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304042 RMS 0.000087689 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073071104 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.99169 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.015415 -0.270162 -0.452262 2 8 0 -3.156437 -0.241859 0.464413 3 8 0 -1.324487 1.260001 -0.546980 4 6 0 2.160190 1.207343 0.028850 5 6 0 0.865790 0.713414 0.231368 6 6 0 0.634606 -0.676631 0.240780 7 6 0 1.710165 -1.556280 0.035853 8 6 0 2.998224 -1.055830 -0.162366 9 6 0 3.225819 0.324946 -0.161778 10 1 0 2.337190 2.282257 0.016440 11 1 0 1.541897 -2.631504 0.037220 12 1 0 3.829039 -1.743041 -0.317570 13 1 0 4.231903 0.711293 -0.314825 14 6 0 -0.305116 1.642394 0.384244 15 1 0 -0.080395 2.686657 0.087199 16 1 0 -0.717714 1.640634 1.411209 17 6 0 -0.731210 -1.197333 0.489462 18 1 0 -0.972880 -1.147648 1.573760 19 1 0 -0.834701 -2.266719 0.228700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463907 0.000000 3 O 1.681593 2.575760 0.000000 4 C 4.455353 5.527787 3.532326 0.000000 5 C 3.120275 4.140672 2.387863 1.400162 0.000000 6 C 2.769140 3.822440 2.865162 2.433451 1.409170 7 C 3.971436 5.059168 4.180938 2.800033 2.429549 8 C 5.083099 6.239812 4.919027 2.420912 2.798665 9 C 5.282903 6.437901 4.661329 1.396613 2.423883 10 H 5.067514 6.062325 3.843218 1.089459 2.161592 11 H 4.297673 5.288407 4.868393 3.888329 3.418083 12 H 6.028695 7.187623 5.969063 3.407320 3.887975 13 H 6.325436 7.490213 5.588242 2.157817 3.410140 14 C 2.698655 3.418607 1.432662 2.528499 1.502463 15 H 3.574648 4.263864 1.996321 2.685516 2.193112 16 H 2.967776 3.222976 2.085080 3.221954 2.181569 17 C 1.842735 2.606777 2.732157 3.788777 2.503593 18 H 2.441644 2.611327 3.227683 4.212939 2.940455 19 H 2.417444 3.089673 3.644081 4.591125 3.431162 6 7 8 9 10 6 C 0.000000 7 C 1.404494 0.000000 8 C 2.427552 1.396007 0.000000 9 C 2.807061 2.423896 1.399407 0.000000 10 H 3.421131 3.889460 3.407603 2.156962 0.000000 11 H 2.164750 1.088312 2.154871 3.408194 4.977747 12 H 3.413706 2.156250 1.089312 2.159796 4.305833 13 H 3.895585 3.409402 2.160540 1.088528 2.483466 14 C 2.506300 3.796610 4.300145 3.808058 2.743444 15 H 3.441878 4.605568 4.852462 4.070715 2.452196 16 H 2.927181 4.243401 4.853375 4.444859 3.418991 17 C 1.482709 2.508967 3.788612 4.289466 4.663301 18 H 2.140725 3.119434 4.335001 4.775949 5.014584 19 H 2.165038 2.649200 4.038626 4.832910 5.549696 11 12 13 14 15 11 H 0.000000 12 H 2.479165 0.000000 13 H 4.305155 2.487180 0.000000 14 C 4.668842 5.389337 4.684036 0.000000 15 H 5.560321 5.921971 4.760210 1.108702 0.000000 16 H 5.024425 5.925445 5.323681 1.106751 1.803703 17 C 2.725506 4.663150 5.377939 2.873444 3.958631 18 H 3.299528 5.195195 5.840564 3.105671 4.208122 19 H 2.412043 4.724735 5.902072 3.947889 5.012479 16 17 18 19 16 H 0.000000 17 C 2.983933 0.000000 18 H 2.804647 1.112014 0.000000 19 H 4.084045 1.105574 1.755164 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186578 0.6905481 0.5684767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667630038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 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) = -0.788712708379E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000260582 0.000007530 0.000170816 2 8 0.000231617 0.000128841 0.000185714 3 8 -0.000003720 -0.000076393 -0.000146967 4 6 -0.000019466 -0.000011219 0.000078316 5 6 0.000013301 -0.000009174 -0.000041900 6 6 -0.000000021 -0.000016120 -0.000086601 7 6 0.000050150 0.000018024 -0.000052378 8 6 0.000012399 0.000021704 0.000066672 9 6 0.000015294 0.000018174 0.000131772 10 1 -0.000005341 -0.000005303 0.000010976 11 1 0.000007365 0.000006520 -0.000008991 12 1 -0.000001284 0.000003968 0.000009319 13 1 -0.000014715 -0.000003738 0.000021605 14 6 -0.000015420 -0.000020923 -0.000098531 15 1 -0.000001428 -0.000003795 -0.000010295 16 1 -0.000002896 0.000001227 -0.000011601 17 6 -0.000020389 -0.000081125 -0.000143098 18 1 0.000010970 -0.000020196 -0.000056833 19 1 0.000004165 0.000041998 -0.000017996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260582 RMS 0.000074864 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089574600 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 14.26098 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001354 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.942473 -0.165572 -0.591626 2 8 0 -3.208359 -0.653128 -0.150395 3 8 0 -1.424284 1.184716 -0.548300 4 6 0 2.180774 1.198882 -0.125868 5 6 0 0.934222 0.819758 0.535304 6 6 0 0.631991 -0.606589 0.667680 7 6 0 1.614040 -1.555140 0.141637 8 6 0 2.765882 -1.139748 -0.433587 9 6 0 3.058446 0.273184 -0.575722 10 1 0 2.378079 2.266435 -0.230892 11 1 0 1.384733 -2.614254 0.252863 12 1 0 3.505477 -1.848129 -0.807128 13 1 0 3.995324 0.552688 -1.052513 14 6 0 0.021065 1.772342 0.884821 15 1 0 0.134795 2.813612 0.607994 16 1 0 -0.820908 1.595876 1.544106 17 6 0 -0.573461 -1.047250 1.138201 18 1 0 -1.201699 -0.464587 1.803847 19 1 0 -0.834525 -2.097525 1.157542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426486 0.000000 3 O 1.446953 2.592088 0.000000 4 C 4.368046 5.698534 3.629751 0.000000 5 C 3.242872 4.449780 2.621057 1.461087 0.000000 6 C 2.899692 3.926792 2.985908 2.507623 1.464013 7 C 3.888105 4.914716 4.149004 2.824426 2.501453 8 C 4.810676 6.000713 4.793098 2.430274 2.851911 9 C 5.020155 6.349158 4.574551 1.352625 2.458750 10 H 4.971113 6.303857 3.965959 1.090702 2.182810 11 H 4.216575 5.010501 4.792140 3.913709 3.474934 12 H 5.705927 6.850906 5.793762 3.391641 3.940951 13 H 5.998812 7.359405 5.479584 2.137482 3.458733 14 C 3.129040 4.169383 2.118531 2.452486 1.365076 15 H 3.824875 4.875460 2.533978 2.707754 2.149377 16 H 2.986965 3.691784 2.216140 3.457818 2.168068 17 C 2.375679 2.959476 2.924013 3.772106 2.474330 18 H 2.525162 2.807363 2.881377 4.234625 2.796587 19 H 2.831887 3.071167 3.745773 4.648168 3.467879 6 7 8 9 10 6 C 0.000000 7 C 1.463178 0.000000 8 C 2.459784 1.352839 0.000000 9 C 2.864915 2.437967 1.449888 0.000000 10 H 3.480019 3.914968 3.434176 2.134211 0.000000 11 H 2.183898 1.089346 2.133765 3.438774 5.004186 12 H 3.460260 2.136242 1.090108 2.180219 4.304963 13 H 3.951581 3.396976 2.181499 1.087746 2.495489 14 C 2.465703 3.763247 4.213370 3.688677 2.654140 15 H 3.456667 4.635909 4.861745 4.050024 2.456717 16 H 2.780268 4.221941 4.925441 4.614387 3.719380 17 C 1.366998 2.456878 3.691921 4.227508 4.643976 18 H 2.161818 3.446830 4.604743 4.935129 4.940998 19 H 2.147911 2.705867 4.051168 4.876443 5.593990 11 12 13 14 15 11 H 0.000000 12 H 2.491602 0.000000 13 H 4.306821 2.462537 0.000000 14 C 4.636936 5.302039 4.586452 0.000000 15 H 5.581235 5.924178 4.772079 1.083426 0.000000 16 H 4.925175 6.008916 5.570166 1.083843 1.809021 17 C 2.659670 4.589492 5.313456 2.892708 3.960934 18 H 3.703545 5.557776 6.016867 2.709910 3.736693 19 H 2.451644 4.770507 5.935942 3.972692 5.035956 16 17 18 19 16 H 0.000000 17 C 2.685535 0.000000 18 H 2.111392 1.085018 0.000000 19 H 3.713600 1.082408 1.794161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973221 0.6882096 0.5905304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9625984791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= -0.008558 0.007191 0.006251 Rot= 0.999979 0.005717 -0.002459 0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387166449804E-02 A.U. after 19 cycles NFock= 18 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-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 16 -0.001742150 0.000015650 -0.001569550 2 8 -0.000162047 -0.000419236 -0.000114848 3 8 -0.001256110 0.000169940 -0.001504757 4 6 0.000124245 0.000082077 0.000059904 5 6 0.000483922 -0.000072572 0.000211933 6 6 0.000393539 0.000073247 0.000134081 7 6 -0.000057516 -0.000053831 -0.000015398 8 6 0.000078856 0.000010444 -0.000124723 9 6 0.000090378 -0.000130566 -0.000125644 10 1 0.000022704 0.000002606 -0.000011657 11 1 0.000000809 -0.000007314 -0.000016174 12 1 -0.000001338 -0.000001541 -0.000015692 13 1 -0.000001331 -0.000012165 -0.000024919 14 6 0.000919479 0.000626431 0.001404919 15 1 0.000208030 0.000049423 0.000265214 16 1 0.000163930 0.000090630 -0.000071715 17 6 0.000565608 -0.000327264 0.001379557 18 1 0.000081223 -0.000062027 -0.000017251 19 1 0.000087769 -0.000033932 0.000156721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742150 RMS 0.000527938 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 = 0.000003553 at pt 17 Maximum DWI gradient std dev = 0.072230505 at pt 20 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.26920 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.949318 -0.164004 -0.598224 2 8 0 -3.209807 -0.656854 -0.151437 3 8 0 -1.436164 1.183194 -0.560894 4 6 0 2.183845 1.199163 -0.125938 5 6 0 0.936475 0.822337 0.538803 6 6 0 0.632779 -0.607392 0.670762 7 6 0 1.614894 -1.555859 0.140570 8 6 0 2.765736 -1.140847 -0.434676 9 6 0 3.059068 0.273241 -0.576959 10 1 0 2.381290 2.266677 -0.231568 11 1 0 1.384741 -2.614936 0.251069 12 1 0 3.505260 -1.848638 -0.809328 13 1 0 3.995447 0.551232 -1.055766 14 6 0 0.036301 1.777476 0.900056 15 1 0 0.157348 2.820886 0.635617 16 1 0 -0.819766 1.599021 1.539521 17 6 0 -0.563190 -1.050506 1.152987 18 1 0 -1.201337 -0.462193 1.803352 19 1 0 -0.825340 -2.100295 1.174081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425256 0.000000 3 O 1.442103 2.588289 0.000000 4 C 4.377707 5.704116 3.646082 0.000000 5 C 3.254765 4.456018 2.639881 1.462809 0.000000 6 C 2.911038 3.929876 3.000617 2.510812 1.467573 7 C 3.897010 4.916424 4.159738 2.825752 2.504927 8 C 4.817957 6.001799 4.803443 2.430959 2.854462 9 C 5.027481 6.351767 4.586435 1.351579 2.460047 10 H 4.979639 6.309819 3.981877 1.090747 2.183364 11 H 4.224253 5.010586 4.800269 3.915105 3.478301 12 H 5.712703 6.851664 5.802706 3.391497 3.943377 13 H 6.005093 7.361588 5.490599 2.136889 3.460269 14 C 3.155450 4.191518 2.157707 2.449297 1.361289 15 H 3.856160 4.904270 2.579332 2.704929 2.147233 16 H 2.992339 3.696026 2.228139 3.457646 2.165423 17 C 2.402909 2.976754 2.947692 3.773972 2.476642 18 H 2.532973 2.809456 2.890000 4.235767 2.796308 19 H 2.855453 3.086455 3.763581 4.650986 3.471217 6 7 8 9 10 6 C 0.000000 7 C 1.464664 0.000000 8 C 2.460909 1.351880 0.000000 9 C 2.866915 2.438461 1.451184 0.000000 10 H 3.483068 3.916328 3.435152 2.133651 0.000000 11 H 2.184449 1.089414 2.133150 3.439559 5.005616 12 H 3.461575 2.135769 1.090058 2.180700 4.304989 13 H 3.953586 3.396776 2.181988 1.087815 2.495508 14 C 2.468999 3.765620 4.212830 3.685297 2.649313 15 H 3.461266 4.639548 4.862566 4.047321 2.450525 16 H 2.780807 4.223494 4.925460 4.613299 3.718773 17 C 1.363537 2.454470 3.689253 4.226792 4.646574 18 H 2.160515 3.448493 4.605107 4.935362 4.941947 19 H 2.146672 2.705420 4.050243 4.877339 5.597210 11 12 13 14 15 11 H 0.000000 12 H 2.491637 0.000000 13 H 4.306764 2.461786 0.000000 14 C 4.640340 5.301356 4.582985 0.000000 15 H 5.585922 5.924596 4.768973 1.083183 0.000000 16 H 4.927209 6.009101 5.569529 1.083334 1.806861 17 C 2.656188 4.586936 5.312751 2.901869 3.971715 18 H 3.705629 5.558811 6.017321 2.713634 3.740085 19 H 2.449748 4.769836 5.936565 3.981786 5.047142 16 17 18 19 16 H 0.000000 17 C 2.689838 0.000000 18 H 2.112772 1.084582 0.000000 19 H 3.717326 1.082231 1.794640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828652 0.6853059 0.5889754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5796427123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000382 0.000091 0.000335 Rot= 1.000000 -0.000050 -0.000036 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) = -0.422883934851E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002647533 0.000336488 -0.002445290 2 8 -0.000259920 -0.000714143 -0.000191953 3 8 -0.002051949 -0.000007067 -0.002299385 4 6 0.000333325 0.000067152 0.000062966 5 6 0.000534890 0.000120042 0.000422982 6 6 0.000353976 0.000025690 0.000338693 7 6 0.000023007 -0.000080208 -0.000084432 8 6 0.000043336 -0.000073620 -0.000187671 9 6 0.000119384 -0.000099825 -0.000189074 10 1 0.000038681 0.000001845 -0.000009222 11 1 -0.000000502 -0.000007790 -0.000022939 12 1 -0.000004273 -0.000005090 -0.000028210 13 1 -0.000001108 -0.000018457 -0.000039039 14 6 0.001748776 0.000803547 0.002082851 15 1 0.000285346 0.000048013 0.000368896 16 1 0.000130206 0.000087361 -0.000062702 17 6 0.001163600 -0.000417419 0.002059951 18 1 0.000065427 -0.000028175 -0.000001030 19 1 0.000125332 -0.000038345 0.000224607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647533 RMS 0.000819822 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 = 0.000002065 at pt 14 Maximum DWI gradient std dev = 0.038967738 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.956469 -0.162510 -0.605005 2 8 0 -3.211377 -0.661031 -0.152497 3 8 0 -1.447840 1.182180 -0.573451 4 6 0 2.187084 1.199357 -0.125709 5 6 0 0.939167 0.824662 0.542427 6 6 0 0.633970 -0.607916 0.673907 7 6 0 1.615704 -1.556442 0.139599 8 6 0 2.765620 -1.141904 -0.435978 9 6 0 3.059810 0.273101 -0.578300 10 1 0 2.384808 2.266797 -0.231932 11 1 0 1.384585 -2.615460 0.249205 12 1 0 3.504775 -1.849287 -0.811987 13 1 0 3.995540 0.549698 -1.059319 14 6 0 0.051017 1.782308 0.915058 15 1 0 0.180351 2.827778 0.663904 16 1 0 -0.817506 1.602522 1.536416 17 6 0 -0.553073 -1.053253 1.167855 18 1 0 -1.199956 -0.459928 1.804215 19 1 0 -0.815470 -2.102754 1.191781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424106 0.000000 3 O 1.438017 2.585476 0.000000 4 C 4.387874 5.710091 3.662437 0.000000 5 C 3.267387 4.462871 2.659099 1.464275 0.000000 6 C 2.923077 3.933505 3.015673 2.513521 1.470616 7 C 3.906136 4.918108 4.170586 2.826887 2.507913 8 C 4.825548 6.003007 4.813888 2.431559 2.856676 9 C 5.035229 6.354659 4.598408 1.350718 2.461174 10 H 4.988728 6.316310 3.997777 1.090782 2.183864 11 H 4.231936 5.010392 4.808479 3.916299 3.481210 12 H 5.719550 6.852268 5.811634 3.391389 3.945477 13 H 6.011660 7.363955 5.501499 2.136398 3.461591 14 C 3.181653 4.213406 2.195993 2.446591 1.358215 15 H 3.888182 4.933773 2.624890 2.702263 2.145468 16 H 2.999710 3.702258 2.241773 3.457277 2.163094 17 C 2.430222 2.993952 2.971518 3.775715 2.478811 18 H 2.542658 2.813357 2.900217 4.236729 2.796091 19 H 2.880081 3.102583 3.782423 4.653498 3.474216 6 7 8 9 10 6 C 0.000000 7 C 1.465942 0.000000 8 C 2.461894 1.351088 0.000000 9 C 2.868608 2.438862 1.452255 0.000000 10 H 3.485678 3.917488 3.435972 2.133172 0.000000 11 H 2.184955 1.089472 2.132628 3.440193 5.006833 12 H 3.462716 2.135384 1.090011 2.181086 4.304990 13 H 3.955287 3.396594 2.182378 1.087876 2.495487 14 C 2.472075 3.767868 4.212527 3.682480 2.645165 15 H 3.465525 4.642900 4.863306 4.044840 2.444760 16 H 2.781499 4.225004 4.925546 4.612262 3.717947 17 C 1.360655 2.452366 3.686986 4.226251 4.649009 18 H 2.159348 3.449816 4.605361 4.935516 4.942819 19 H 2.145602 2.704838 4.049326 4.878080 5.600153 11 12 13 14 15 11 H 0.000000 12 H 2.491657 0.000000 13 H 4.306686 2.461129 0.000000 14 C 4.643504 5.300907 4.580038 0.000000 15 H 5.590260 5.924947 4.766006 1.082966 0.000000 16 H 4.929248 6.009334 5.568814 1.082932 1.805062 17 C 2.653098 4.584711 5.312216 2.910195 3.981744 18 H 3.707321 5.559616 6.017670 2.717196 3.743603 19 H 2.447766 4.769051 5.937067 3.990122 5.057713 16 17 18 19 16 H 0.000000 17 C 2.694235 0.000000 18 H 2.114635 1.084180 0.000000 19 H 3.721269 1.082070 1.794932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684440 0.6823039 0.5873762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1896497052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000415 0.000091 0.000381 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470563205363E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003260614 0.000466716 -0.002990425 2 8 -0.000340555 -0.000962905 -0.000237291 3 8 -0.002432981 0.000010126 -0.002717724 4 6 0.000471861 0.000048096 0.000109972 5 6 0.000627789 0.000191422 0.000556672 6 6 0.000397167 0.000034084 0.000456696 7 6 0.000059023 -0.000075195 -0.000106465 8 6 0.000030926 -0.000112449 -0.000254466 9 6 0.000154279 -0.000113506 -0.000239066 10 1 0.000051407 0.000000185 -0.000003796 11 1 -0.000003012 -0.000006187 -0.000027106 12 1 -0.000009120 -0.000008878 -0.000040708 13 1 -0.000001330 -0.000022805 -0.000050580 14 6 0.002116477 0.000856707 0.002420312 15 1 0.000329400 0.000044350 0.000427454 16 1 0.000128751 0.000088802 -0.000041908 17 6 0.001456194 -0.000391397 0.002442970 18 1 0.000072255 -0.000012427 0.000022652 19 1 0.000152082 -0.000034739 0.000272808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260614 RMS 0.000986580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001378 at pt 14 Maximum DWI gradient std dev = 0.021740077 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80761 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.963972 -0.161053 -0.611982 2 8 0 -3.213065 -0.665748 -0.153606 3 8 0 -1.459315 1.181646 -0.585920 4 6 0 2.190573 1.199450 -0.125125 5 6 0 0.942343 0.826764 0.546233 6 6 0 0.635595 -0.608153 0.677183 7 6 0 1.616485 -1.556879 0.138729 8 6 0 2.765512 -1.142943 -0.437552 9 6 0 3.060698 0.272757 -0.579760 10 1 0 2.388764 2.266785 -0.231824 11 1 0 1.384260 -2.615810 0.247311 12 1 0 3.503958 -1.850108 -0.815226 13 1 0 3.995627 0.548062 -1.063193 14 6 0 0.065189 1.786754 0.929774 15 1 0 0.203370 2.834115 0.692373 16 1 0 -0.814120 1.606179 1.534901 17 6 0 -0.543097 -1.055356 1.182785 18 1 0 -1.197507 -0.457555 1.806450 19 1 0 -0.805088 -2.104709 1.210514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423045 0.000000 3 O 1.434643 2.583679 0.000000 4 C 4.398664 5.716561 3.678904 0.000000 5 C 3.280840 4.470434 2.678745 1.465501 0.000000 6 C 2.935914 3.937729 3.031082 2.515767 1.473170 7 C 3.915554 4.919768 4.181528 2.827816 2.510434 8 C 4.833482 6.004308 4.824406 2.432072 2.858587 9 C 5.043465 6.357868 4.610492 1.350026 2.462155 10 H 4.998523 6.323476 4.013804 1.090810 2.184300 11 H 4.239679 5.009877 4.816728 3.917277 3.483671 12 H 5.726471 6.852652 5.820498 3.391316 3.947288 13 H 6.018576 7.366540 5.512314 2.136000 3.462725 14 C 3.207562 4.235023 2.233292 2.444380 1.355759 15 H 3.920427 4.963542 2.670057 2.699890 2.144038 16 H 3.009049 3.710478 2.257075 3.456775 2.161045 17 C 2.457611 3.011056 2.995322 3.777265 2.480747 18 H 2.554250 2.819155 2.911864 4.237421 2.795815 19 H 2.905564 3.119260 3.802015 4.655683 3.476826 6 7 8 9 10 6 C 0.000000 7 C 1.467023 0.000000 8 C 2.462758 1.350446 0.000000 9 C 2.870023 2.439169 1.453123 0.000000 10 H 3.487859 3.918434 3.436642 2.132768 0.000000 11 H 2.185400 1.089520 2.132189 3.440685 5.007827 12 H 3.463703 2.135080 1.089964 2.181394 4.304976 13 H 3.956710 3.396426 2.182684 1.087931 2.495433 14 C 2.474822 3.769900 4.212416 3.680211 2.641731 15 H 3.469331 4.645884 4.863979 4.042672 2.439662 16 H 2.782197 4.226354 4.925648 4.611292 3.717013 17 C 1.358286 2.450586 3.685113 4.225848 4.651188 18 H 2.158284 3.450849 4.605521 4.935551 4.943473 19 H 2.144689 2.704229 4.048493 4.878701 5.602766 11 12 13 14 15 11 H 0.000000 12 H 2.491667 0.000000 13 H 4.306594 2.460579 0.000000 14 C 4.646318 5.300653 4.577621 0.000000 15 H 5.594128 5.925258 4.763324 1.082783 0.000000 16 H 4.931121 6.009560 5.568066 1.082576 1.803598 17 C 2.650440 4.582830 5.311816 2.917467 3.990702 18 H 3.708706 5.560230 6.017870 2.720273 3.746827 19 H 2.445859 4.768262 5.937491 3.997459 5.067291 16 17 18 19 16 H 0.000000 17 C 2.698371 0.000000 18 H 2.116535 1.083779 0.000000 19 H 3.725050 1.081919 1.795063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541327 0.6791949 0.5857310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7939966909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 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) = -0.524163749060E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003613196 0.000539132 -0.003266487 2 8 -0.000384579 -0.001148738 -0.000266837 3 8 -0.002579339 0.000054862 -0.002874865 4 6 0.000571453 0.000025265 0.000166936 5 6 0.000703887 0.000221157 0.000642751 6 6 0.000442114 0.000057103 0.000535593 7 6 0.000078176 -0.000057186 -0.000107903 8 6 0.000016780 -0.000134755 -0.000314167 9 6 0.000182603 -0.000132258 -0.000271489 10 1 0.000061532 -0.000001771 0.000004210 11 1 -0.000005800 -0.000003601 -0.000028488 12 1 -0.000014964 -0.000012127 -0.000051935 13 1 -0.000001278 -0.000025628 -0.000057883 14 6 0.002242971 0.000824265 0.002522133 15 1 0.000341453 0.000033710 0.000445274 16 1 0.000127665 0.000085480 -0.000015216 17 6 0.001585485 -0.000300633 0.002594804 18 1 0.000079388 0.000001475 0.000045821 19 1 0.000165648 -0.000025751 0.000297748 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613196 RMS 0.001063110 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 = 0.000000926 at pt 33 Maximum DWI gradient std dev = 0.015059376 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.07684 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.971803 -0.159598 -0.619116 2 8 0 -3.214827 -0.670997 -0.154778 3 8 0 -1.470653 1.181484 -0.598272 4 6 0 2.194349 1.199449 -0.124183 5 6 0 0.945992 0.828692 0.550249 6 6 0 0.637627 -0.608126 0.680641 7 6 0 1.617243 -1.557181 0.137961 8 6 0 2.765368 -1.143983 -0.439416 9 6 0 3.061726 0.272229 -0.581328 10 1 0 2.393218 2.266651 -0.231160 11 1 0 1.383768 -2.615992 0.245435 12 1 0 3.502764 -1.851101 -0.819096 13 1 0 3.995737 0.546310 -1.067333 14 6 0 0.078876 1.790801 0.944178 15 1 0 0.226021 2.839800 0.720528 16 1 0 -0.809724 1.609833 1.534891 17 6 0 -0.533255 -1.056786 1.197692 18 1 0 -1.194127 -0.454923 1.809857 19 1 0 -0.794409 -2.106073 1.229946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422058 0.000000 3 O 1.431812 2.582734 0.000000 4 C 4.410078 5.723520 3.695582 0.000000 5 C 3.295095 4.478676 2.698840 1.466532 0.000000 6 C 2.949520 3.942496 3.046829 2.517628 1.475309 7 C 3.925258 4.921373 4.192544 2.828565 2.512558 8 C 4.841704 6.005620 4.834968 2.432511 2.860247 9 C 5.052159 6.361347 4.622715 1.349467 2.463016 10 H 5.009051 6.331333 4.030119 1.090831 2.184671 11 H 4.247490 5.009017 4.824975 3.918067 3.485743 12 H 5.733416 6.852736 5.829255 3.391270 3.948858 13 H 6.025839 7.369316 5.523123 2.135678 3.463705 14 C 3.233145 4.256364 2.269683 2.442605 1.353781 15 H 3.952400 4.993125 2.714397 2.697888 2.142874 16 H 3.020109 3.720441 2.273916 3.456211 2.159222 17 C 2.484986 3.028009 3.018949 3.778594 2.482414 18 H 2.567470 2.826607 2.924616 4.237833 2.795422 19 H 2.931561 3.136132 3.822004 4.657555 3.479055 6 7 8 9 10 6 C 0.000000 7 C 1.467942 0.000000 8 C 2.463524 1.349922 0.000000 9 C 2.871210 2.439396 1.453831 0.000000 10 H 3.489673 3.919193 3.437192 2.132425 0.000000 11 H 2.185785 1.089560 2.131818 3.441061 5.008626 12 H 3.464564 2.134839 1.089920 2.181646 4.304955 13 H 3.957908 3.396269 2.182928 1.087978 2.495360 14 C 2.477196 3.771676 4.212425 3.678400 2.638945 15 H 3.472636 4.648475 4.864595 4.040850 2.435354 16 H 2.782788 4.227476 4.925716 4.610390 3.716071 17 C 1.356319 2.449095 3.683563 4.225528 4.653073 18 H 2.157295 3.451668 4.605609 4.935464 4.943860 19 H 2.143900 2.703660 4.047765 4.879223 5.605043 11 12 13 14 15 11 H 0.000000 12 H 2.491671 0.000000 13 H 4.306494 2.460127 0.000000 14 C 4.648742 5.300528 4.575667 0.000000 15 H 5.597478 5.925541 4.761018 1.082623 0.000000 16 H 4.932717 6.009731 5.567325 1.082267 1.802436 17 C 2.648187 4.581246 5.311499 2.923649 3.998446 18 H 3.709876 5.560710 6.017921 2.722721 3.749488 19 H 2.444123 4.767524 5.937855 4.003737 5.075672 16 17 18 19 16 H 0.000000 17 C 2.702035 0.000000 18 H 2.118156 1.083392 0.000000 19 H 3.728428 1.081778 1.795095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400150 0.6759923 0.5840473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3956782932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579714443796E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003774559 0.000573941 -0.003351830 2 8 -0.000398201 -0.001277222 -0.000286379 3 8 -0.002585976 0.000102496 -0.002864135 4 6 0.000641601 0.000003926 0.000223494 5 6 0.000762905 0.000226628 0.000694729 6 6 0.000483477 0.000084725 0.000588038 7 6 0.000086280 -0.000035580 -0.000096926 8 6 -0.000000710 -0.000146662 -0.000365367 9 6 0.000203834 -0.000150552 -0.000289173 10 1 0.000069626 -0.000003596 0.000013360 11 1 -0.000008376 -0.000000853 -0.000027786 12 1 -0.000021164 -0.000014647 -0.000061657 13 1 -0.000000851 -0.000027428 -0.000061514 14 6 0.002223290 0.000747730 0.002478196 15 1 0.000331797 0.000022016 0.000434338 16 1 0.000126711 0.000078794 0.000011135 17 6 0.001606473 -0.000182902 0.002592881 18 1 0.000085408 0.000013429 0.000064475 19 1 0.000168435 -0.000014243 0.000304122 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774559 RMS 0.001080283 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011746462 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.34608 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.979936 -0.158125 -0.626374 2 8 0 -3.216626 -0.676765 -0.156028 3 8 0 -1.481921 1.181618 -0.610480 4 6 0 2.198445 1.199363 -0.122883 5 6 0 0.950110 0.830487 0.554498 6 6 0 0.640054 -0.607854 0.684328 7 6 0 1.617982 -1.557363 0.137302 8 6 0 2.765152 -1.145038 -0.441590 9 6 0 3.062892 0.271533 -0.582994 10 1 0 2.398226 2.266407 -0.229873 11 1 0 1.383116 -2.616018 0.243619 12 1 0 3.501151 -1.852264 -0.823648 13 1 0 3.995898 0.544425 -1.071683 14 6 0 0.092131 1.794458 0.958247 15 1 0 0.248008 2.844807 0.747952 16 1 0 -0.804412 1.613366 1.536298 17 6 0 -0.523548 -1.057533 1.212499 18 1 0 -1.189927 -0.451923 1.814262 19 1 0 -0.783638 -2.106782 1.249757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421132 0.000000 3 O 1.429400 2.582502 0.000000 4 C 4.422120 5.730964 3.712568 0.000000 5 C 3.310134 4.487577 2.719419 1.467397 0.000000 6 C 2.963873 3.947775 3.062926 2.519168 1.477097 7 C 3.935235 4.922898 4.203640 2.829164 2.514345 8 C 4.850155 6.006870 4.845563 2.432888 2.861690 9 C 5.061285 6.365054 4.635120 1.349014 2.463771 10 H 5.020346 6.339896 4.046872 1.090845 2.184982 11 H 4.255378 5.007798 4.833214 3.918700 3.487482 12 H 5.740326 6.852448 5.837883 3.391244 3.950221 13 H 6.033445 7.372260 5.534005 2.135416 3.464552 14 C 3.258384 4.277431 2.305236 2.441217 1.352177 15 H 3.983730 5.022184 2.757569 2.696302 2.141929 16 H 3.032687 3.731949 2.292178 3.455638 2.157586 17 C 2.512261 3.044752 3.042290 3.779692 2.483798 18 H 2.582080 2.835508 2.938212 4.237965 2.794878 19 H 2.957746 3.152873 3.842090 4.659137 3.480922 6 7 8 9 10 6 C 0.000000 7 C 1.468722 0.000000 8 C 2.464203 1.349491 0.000000 9 C 2.872207 2.439560 1.454414 0.000000 10 H 3.491176 3.919798 3.437647 2.132135 0.000000 11 H 2.186112 1.089594 2.131505 3.441349 5.009263 12 H 3.465317 2.134648 1.089877 2.181856 4.304935 13 H 3.958915 3.396122 2.183126 1.088019 2.495280 14 C 2.479184 3.773178 4.212508 3.676975 2.636748 15 H 3.475431 4.650680 4.865171 4.039397 2.431898 16 H 2.783192 4.228321 4.925710 4.609550 3.715200 17 C 1.354675 2.447861 3.682283 4.225253 4.654652 18 H 2.156362 3.452324 4.605641 4.935251 4.943951 19 H 2.143220 2.703182 4.047161 4.879667 5.606991 11 12 13 14 15 11 H 0.000000 12 H 2.491676 0.000000 13 H 4.306395 2.459758 0.000000 14 C 4.650766 5.300485 4.574122 0.000000 15 H 5.600306 5.925820 4.759150 1.082477 0.000000 16 H 4.933962 6.009809 5.566612 1.082001 1.801534 17 C 2.646312 4.579923 5.311228 2.928746 4.004917 18 H 3.710900 5.561092 6.017821 2.724456 3.751414 19 H 2.442633 4.766886 5.938177 4.008943 5.082749 16 17 18 19 16 H 0.000000 17 C 2.705076 0.000000 18 H 2.119270 1.083026 0.000000 19 H 3.731225 1.081646 1.795076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261437 0.6727082 0.5823294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9967521298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634698818038E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003796464 0.000583266 -0.003306337 2 8 -0.000388815 -0.001355179 -0.000299050 3 8 -0.002514866 0.000141672 -0.002749436 4 6 0.000689357 -0.000013943 0.000273558 5 6 0.000804090 0.000220044 0.000722406 6 6 0.000516711 0.000110312 0.000622120 7 6 0.000087875 -0.000015444 -0.000079317 8 6 -0.000021403 -0.000152278 -0.000406801 9 6 0.000217887 -0.000165123 -0.000294786 10 1 0.000075965 -0.000005143 0.000022521 11 1 -0.000010495 0.000001627 -0.000025651 12 1 -0.000027266 -0.000016354 -0.000069686 13 1 -0.000000113 -0.000028494 -0.000062209 14 6 0.002122180 0.000654184 0.002347695 15 1 0.000308946 0.000012137 0.000404767 16 1 0.000124485 0.000070065 0.000034147 17 6 0.001559704 -0.000062554 0.002491819 18 1 0.000089138 0.000023605 0.000077739 19 1 0.000163082 -0.000002401 0.000296499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796464 RMS 0.001059472 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= -0.0000081913 Current lowest Hessian eigenvalue = 0.0000445765 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009885707 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.61533 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.988342 -0.156630 -0.633726 2 8 0 -3.218429 -0.683031 -0.157368 3 8 0 -1.493186 1.181994 -0.622516 4 6 0 2.202888 1.199201 -0.121223 5 6 0 0.954695 0.832183 0.559000 6 6 0 0.642866 -0.607360 0.688282 7 6 0 1.618703 -1.557441 0.136760 8 6 0 2.764829 -1.146120 -0.444086 9 6 0 3.064191 0.270680 -0.584742 10 1 0 2.403837 2.266065 -0.227914 11 1 0 1.382312 -2.615902 0.241901 12 1 0 3.499083 -1.853589 -0.828922 13 1 0 3.996132 0.542393 -1.076192 14 6 0 0.105003 1.797756 0.971953 15 1 0 0.269127 2.849165 0.774308 16 1 0 -0.798270 1.616712 1.539013 17 6 0 -0.513989 -1.057612 1.227129 18 1 0 -1.185013 -0.448496 1.819509 19 1 0 -0.772959 -2.106810 1.269637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420257 0.000000 3 O 1.427312 2.582856 0.000000 4 C 4.434788 5.738883 3.729954 0.000000 5 C 3.325931 4.497113 2.740524 1.468125 0.000000 6 C 2.978945 3.953536 3.079399 2.520443 1.478593 7 C 3.945465 4.924323 4.214838 2.829647 2.515849 8 C 4.858774 6.007997 4.856196 2.433218 2.862944 9 C 5.070807 6.368951 4.647753 1.348646 2.464428 10 H 5.032432 6.349175 4.064199 1.090854 2.185238 11 H 4.263338 5.006219 4.841459 3.919211 3.488940 12 H 5.747138 6.851726 5.846376 3.391237 3.951406 13 H 6.041386 7.375351 5.545046 2.135203 3.465281 14 C 3.283279 4.298240 2.340022 2.440168 1.350866 15 H 4.014166 5.050492 2.799344 2.695141 2.141162 16 H 3.046606 3.744822 2.311730 3.455090 2.156107 17 C 2.539343 3.061231 3.065265 3.780566 2.484905 18 H 2.597861 2.845669 2.952449 4.237831 2.794167 19 H 2.983814 3.169198 3.862021 4.660458 3.482453 6 7 8 9 10 6 C 0.000000 7 C 1.469384 0.000000 8 C 2.464801 1.349136 0.000000 9 C 2.873041 2.439678 1.454897 0.000000 10 H 3.492422 3.920284 3.438031 2.131891 0.000000 11 H 2.186385 1.089622 2.131241 3.441571 5.009775 12 H 3.465973 2.134495 1.089835 2.182034 4.304919 13 H 3.959760 3.395986 2.183287 1.088055 2.495201 14 C 2.480796 3.774412 4.212629 3.675875 2.635078 15 H 3.477736 4.652526 4.865728 4.038315 2.429288 16 H 2.783364 4.228868 4.925606 4.608769 3.714456 17 C 1.353291 2.446858 3.681228 4.224998 4.655931 18 H 2.155470 3.452858 4.605625 4.934914 4.943746 19 H 2.142635 2.702826 4.046692 4.880052 5.608631 11 12 13 14 15 11 H 0.000000 12 H 2.491686 0.000000 13 H 4.306304 2.459457 0.000000 14 C 4.652405 5.300495 4.572934 0.000000 15 H 5.602642 5.926116 4.757742 1.082340 0.000000 16 H 4.934822 6.009771 5.565946 1.081775 1.800847 17 C 2.644788 4.578828 5.310979 2.932813 4.010139 18 H 3.711826 5.561404 6.017575 2.725461 3.752537 19 H 2.441436 4.766384 5.938470 4.013112 5.088515 16 17 18 19 16 H 0.000000 17 C 2.707415 0.000000 18 H 2.119748 1.082686 0.000000 19 H 3.733339 1.081522 1.795036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125509 0.6693544 0.5805793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5986594978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 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) = -0.687591308457E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003719341 0.000572803 -0.003175662 2 8 -0.000363876 -0.001390472 -0.000306420 3 8 -0.002404466 0.000170633 -0.002574642 4 6 0.000719294 -0.000028011 0.000314486 5 6 0.000828404 0.000207929 0.000732242 6 6 0.000540140 0.000131002 0.000641786 7 6 0.000085762 0.000001183 -0.000058834 8 6 -0.000043690 -0.000153850 -0.000437747 9 6 0.000225409 -0.000175073 -0.000291006 10 1 0.000080689 -0.000006426 0.000030895 11 1 -0.000012079 0.000003670 -0.000022655 12 1 -0.000032925 -0.000017255 -0.000075857 13 1 0.000000779 -0.000029004 -0.000060754 14 6 0.001980331 0.000560812 0.002170276 15 1 0.000279672 0.000005351 0.000365008 16 1 0.000120786 0.000060766 0.000052395 17 6 0.001472459 0.000045852 0.002331253 18 1 0.000090413 0.000031838 0.000085992 19 1 0.000152237 0.000008253 0.000279244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719341 RMS 0.001015361 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008544156 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88458 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.996985 -0.155118 -0.641140 2 8 0 -3.220209 -0.689764 -0.158805 3 8 0 -1.504521 1.182576 -0.634352 4 6 0 2.207692 1.198974 -0.119207 5 6 0 0.959738 0.833807 0.563766 6 6 0 0.646048 -0.606663 0.692523 7 6 0 1.619410 -1.557432 0.136339 8 6 0 2.764372 -1.147236 -0.446907 9 6 0 3.065618 0.269680 -0.586558 10 1 0 2.410084 2.265633 -0.225258 11 1 0 1.381367 -2.615662 0.240314 12 1 0 3.496531 -1.855070 -0.834938 13 1 0 3.996458 0.540203 -1.080812 14 6 0 0.117544 1.800745 0.985271 15 1 0 0.289280 2.852944 0.799357 16 1 0 -0.791385 1.619854 1.542904 17 6 0 -0.504595 -1.057055 1.241513 18 1 0 -1.179481 -0.444623 1.825458 19 1 0 -0.762530 -2.106161 1.289309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419426 0.000000 3 O 1.425480 2.583678 0.000000 4 C 4.448066 5.747261 3.747822 0.000000 5 C 3.342452 4.507254 2.762190 1.468737 0.000000 6 C 2.994691 3.959749 3.096275 2.521501 1.479843 7 C 3.955916 4.925634 4.226174 2.830044 2.517119 8 C 4.867499 6.008951 4.866888 2.433512 2.864035 9 C 5.080687 6.373000 4.660668 1.348348 2.464998 10 H 5.045320 6.359166 4.082217 1.090858 2.185449 11 H 4.271358 5.004286 4.849742 3.919632 3.490162 12 H 5.753792 6.850525 5.854745 3.391247 3.952436 13 H 6.049640 7.378564 5.556324 2.135029 3.465907 14 C 3.307846 4.318812 2.374111 2.439410 1.349787 15 H 4.043573 5.077930 2.839608 2.694380 2.140544 16 H 3.061706 3.758901 2.332427 3.454593 2.154764 17 C 2.566145 3.077394 3.087826 3.781234 2.485754 18 H 2.614618 2.856916 2.967168 4.237460 2.793296 19 H 3.009499 3.184871 3.881599 4.661551 3.483681 6 7 8 9 10 6 C 0.000000 7 C 1.469944 0.000000 8 C 2.465323 1.348842 0.000000 9 C 2.873734 2.439761 1.455301 0.000000 10 H 3.493456 3.920681 3.438360 2.131688 0.000000 11 H 2.186609 1.089645 2.131021 3.441746 5.010195 12 H 3.466542 2.134374 1.089795 2.182187 4.304912 13 H 3.960464 3.395863 2.183420 1.088087 2.495128 14 C 2.482062 3.775399 4.212769 3.675044 2.633864 15 H 3.479595 4.654058 4.866282 4.037582 2.427464 16 H 2.783296 4.229125 4.925397 4.608041 3.713869 17 C 1.352117 2.446055 3.680359 4.224747 4.656933 18 H 2.154612 3.453296 4.605571 4.934461 4.943267 19 H 2.142134 2.702607 4.046359 4.880391 5.609989 11 12 13 14 15 11 H 0.000000 12 H 2.491704 0.000000 13 H 4.306223 2.459210 0.000000 14 C 4.653692 5.300537 4.572050 0.000000 15 H 5.604537 5.926447 4.756782 1.082212 0.000000 16 H 4.935299 6.009613 5.565336 1.081585 1.800336 17 C 2.643578 4.577934 5.310735 2.935939 4.014204 18 H 3.712685 5.561668 6.017194 2.725777 3.752877 19 H 2.440548 4.766033 5.938744 4.016327 5.093043 16 17 18 19 16 H 0.000000 17 C 2.709045 0.000000 18 H 2.119556 1.082375 0.000000 19 H 3.734746 1.081405 1.794997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992531 0.6659431 0.5787980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2023602241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737538107489E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003574597 0.000546484 -0.002993770 2 8 -0.000329628 -0.001391163 -0.000309327 3 8 -0.002278161 0.000190687 -0.002369592 4 6 0.000734727 -0.000038801 0.000345515 5 6 0.000837451 0.000193782 0.000728548 6 6 0.000553189 0.000146074 0.000648911 7 6 0.000081616 0.000013984 -0.000038175 8 6 -0.000065604 -0.000152611 -0.000457769 9 6 0.000227409 -0.000180598 -0.000280298 10 1 0.000083900 -0.000007528 0.000037993 11 1 -0.000013153 0.000005258 -0.000019270 12 1 -0.000037882 -0.000017423 -0.000080043 13 1 0.000001686 -0.000029070 -0.000057865 14 6 0.001823257 0.000477414 0.001972485 15 1 0.000248798 0.000001653 0.000321453 16 1 0.000115868 0.000052101 0.000065462 17 6 0.001363354 0.000134919 0.002139511 18 1 0.000089533 0.000037961 0.000090064 19 1 0.000138238 0.000016875 0.000256168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574597 RMS 0.000958016 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007517676 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.15383 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.005826 -0.153602 -0.648588 2 8 0 -3.221944 -0.696927 -0.160345 3 8 0 -1.515992 1.183340 -0.645960 4 6 0 2.212866 1.198686 -0.116841 5 6 0 0.965222 0.835383 0.568797 6 6 0 0.649579 -0.605782 0.697057 7 6 0 1.620101 -1.557348 0.136045 8 6 0 2.763764 -1.148389 -0.450045 9 6 0 3.067165 0.268542 -0.588425 10 1 0 2.416984 2.265114 -0.221898 11 1 0 1.380289 -2.615309 0.238880 12 1 0 3.493486 -1.856693 -0.841685 13 1 0 3.996886 0.537849 -1.085504 14 6 0 0.129806 1.803486 0.998180 15 1 0 0.308458 2.856243 0.822956 16 1 0 -0.783838 1.622819 1.547818 17 6 0 -0.495386 -1.055916 1.255585 18 1 0 -1.173424 -0.440322 1.831986 19 1 0 -0.752471 -2.104869 1.308535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418635 0.000000 3 O 1.423853 2.584859 0.000000 4 C 4.461928 5.756076 3.766243 0.000000 5 C 3.359649 4.517962 2.784444 1.469253 0.000000 6 C 3.011047 3.966376 3.113575 2.522380 1.480891 7 C 3.966548 4.926822 4.237686 2.830379 2.518194 8 C 4.876270 6.009696 4.877669 2.433778 2.864986 9 C 5.090881 6.377168 4.673917 1.348104 2.465489 10 H 5.059002 6.369850 4.101020 1.090857 2.185621 11 H 4.279414 5.002011 4.858098 3.919985 3.491189 12 H 5.760230 6.848816 5.863018 3.391272 3.953335 13 H 6.058181 7.381876 5.567916 2.134886 3.466443 14 C 3.332111 4.339179 2.407578 2.438893 1.348894 15 H 4.071919 5.104473 2.878357 2.693972 2.140049 16 H 3.077844 3.774043 2.354114 3.454159 2.153543 17 C 2.592581 3.093194 3.109948 3.781721 2.486376 18 H 2.632176 2.869087 2.982255 4.236890 2.792289 19 H 3.034580 3.199719 3.900683 4.662446 3.484647 6 7 8 9 10 6 C 0.000000 7 C 1.470416 0.000000 8 C 2.465774 1.348597 0.000000 9 C 2.874305 2.439820 1.455642 0.000000 10 H 3.494316 3.921015 3.438649 2.131520 0.000000 11 H 2.186792 1.089664 2.130839 3.441886 5.010547 12 H 3.467032 2.134276 1.089757 2.182319 4.304914 13 H 3.961045 3.395753 2.183529 1.088116 2.495065 14 C 2.483025 3.776170 4.212916 3.674432 2.633035 15 H 3.481068 4.655324 4.866841 4.037159 2.426321 16 H 2.783009 4.229123 4.925092 4.607366 3.713448 17 C 1.351117 2.445422 3.679644 4.224491 4.657691 18 H 2.153783 3.453657 4.605483 4.933910 4.942555 19 H 2.141708 2.702520 4.046155 4.880692 5.611098 11 12 13 14 15 11 H 0.000000 12 H 2.491731 0.000000 13 H 4.306156 2.459002 0.000000 14 C 4.654675 5.300600 4.571421 0.000000 15 H 5.606055 5.926821 4.756224 1.082090 0.000000 16 H 4.935432 6.009345 5.564788 1.081428 1.799964 17 C 2.642641 4.577214 5.310489 2.938248 4.017253 18 H 3.713490 5.561895 6.016700 2.725493 3.752527 19 H 2.439954 4.765836 5.939005 4.018703 5.096469 16 17 18 19 16 H 0.000000 17 C 2.710023 0.000000 18 H 2.118744 1.082095 0.000000 19 H 3.735492 1.081295 1.794971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862564 0.6624867 0.5769855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8084600820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 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) = -0.784133210959E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003386674 0.000507945 -0.002785294 2 8 -0.000290819 -0.001365066 -0.000308342 3 8 -0.002149500 0.000203808 -0.002154296 4 6 0.000738277 -0.000047084 0.000366823 5 6 0.000833183 0.000179469 0.000714289 6 6 0.000555976 0.000155909 0.000644550 7 6 0.000076269 0.000023470 -0.000019302 8 6 -0.000085353 -0.000149340 -0.000466917 9 6 0.000225112 -0.000182316 -0.000264695 10 1 0.000085711 -0.000008537 0.000043566 11 1 -0.000013803 0.000006443 -0.000015868 12 1 -0.000041938 -0.000016976 -0.000082160 13 1 0.000002510 -0.000028781 -0.000054106 14 6 0.001666512 0.000408376 0.001771911 15 1 0.000219383 0.000000389 0.000278505 16 1 0.000110169 0.000044798 0.000073658 17 6 0.001245143 0.000202319 0.001936409 18 1 0.000086901 0.000041991 0.000090924 19 1 0.000122942 0.000023183 0.000230344 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386674 RMS 0.000894286 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006714252 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.42308 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.014823 -0.152100 -0.656048 2 8 0 -3.223614 -0.704478 -0.161986 3 8 0 -1.527667 1.184269 -0.657315 4 6 0 2.218408 1.198341 -0.114138 5 6 0 0.971122 0.836928 0.574083 6 6 0 0.653429 -0.604734 0.701867 7 6 0 1.620774 -1.557199 0.135874 8 6 0 2.762996 -1.149582 -0.453476 9 6 0 3.068827 0.267274 -0.590324 10 1 0 2.424540 2.264508 -0.217849 11 1 0 1.379086 -2.614857 0.237609 12 1 0 3.489955 -1.858448 -0.849119 13 1 0 3.997424 0.535329 -1.090231 14 6 0 0.141846 1.806050 1.010668 15 1 0 0.326731 2.859168 0.845052 16 1 0 -0.775708 1.625668 1.553594 17 6 0 -0.486378 -1.054256 1.269294 18 1 0 -1.166932 -0.435639 1.838987 19 1 0 -0.742867 -2.102992 1.327126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417884 0.000000 3 O 1.422394 2.586301 0.000000 4 C 4.476338 5.765294 3.785277 0.000000 5 C 3.377464 4.529188 2.807300 1.469690 0.000000 6 C 3.027933 3.973368 3.131308 2.523114 1.481771 7 C 3.977311 4.927875 4.249409 2.830666 2.519111 8 C 4.885035 6.010208 4.888579 2.434023 2.865818 9 C 5.101342 6.381426 4.687550 1.347906 2.465911 10 H 5.073456 6.381195 4.120678 1.090853 2.185764 11 H 4.287471 4.999407 4.866565 3.920288 3.492058 12 H 5.766410 6.846592 5.871239 3.391310 3.954121 13 H 6.066975 7.385266 5.579890 2.134769 3.466901 14 C 3.356116 4.359380 2.440503 2.438568 1.348148 15 H 4.099257 5.130170 2.915679 2.693852 2.139654 16 H 3.094896 3.790124 2.376635 3.453790 2.152433 17 C 2.618581 3.108596 3.131629 3.782056 2.486806 18 H 2.650379 2.882032 2.997625 4.236167 2.791180 19 H 3.058893 3.213628 3.919184 4.663174 3.485393 6 7 8 9 10 6 C 0.000000 7 C 1.470815 0.000000 8 C 2.466162 1.348391 0.000000 9 C 2.874771 2.439861 1.455933 0.000000 10 H 3.495034 3.921302 3.438908 2.131382 0.000000 11 H 2.186940 1.089680 2.130689 3.442002 5.010850 12 H 3.467455 2.134198 1.089721 2.182434 4.304925 13 H 3.961522 3.395654 2.183619 1.088141 2.495010 14 C 2.483738 3.776763 4.213065 3.673994 2.632515 15 H 3.482219 4.656370 4.867407 4.036993 2.425734 16 H 2.782546 4.228912 4.924710 4.606741 3.713181 17 C 1.350261 2.444930 3.679057 4.224229 4.658244 18 H 2.152985 3.453953 4.605370 4.933284 4.941664 19 H 2.141348 2.702549 4.046062 4.880962 5.611994 11 12 13 14 15 11 H 0.000000 12 H 2.491767 0.000000 13 H 4.306103 2.458826 0.000000 14 C 4.655405 5.300678 4.570995 0.000000 15 H 5.607262 5.927234 4.756000 1.081975 0.000000 16 H 4.935281 6.008991 5.564300 1.081300 1.799701 17 C 2.641931 4.576639 5.310237 2.939882 4.019455 18 H 3.714243 5.562094 6.016117 2.724735 3.751625 19 H 2.439618 4.765777 5.939251 4.020382 5.098968 16 17 18 19 16 H 0.000000 17 C 2.710449 0.000000 18 H 2.117426 1.081846 0.000000 19 H 3.735676 1.081193 1.794965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735601 0.6589969 0.5751417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4173095527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 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) = -0.827261219575E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-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 16 -0.003174431 0.000460932 -0.002567558 2 8 -0.000250812 -0.001319455 -0.000303957 3 8 -0.002025665 0.000211752 -0.001941808 4 6 0.000732156 -0.000053544 0.000378994 5 6 0.000817784 0.000165951 0.000691664 6 6 0.000549200 0.000161370 0.000629762 7 6 0.000070048 0.000030400 -0.000003580 8 6 -0.000101629 -0.000144581 -0.000465684 9 6 0.000219809 -0.000181003 -0.000245759 10 1 0.000086250 -0.000009512 0.000047534 11 1 -0.000014151 0.000007307 -0.000012737 12 1 -0.000044972 -0.000016060 -0.000082251 13 1 0.000003215 -0.000028216 -0.000049877 14 6 0.001518940 0.000354293 0.001579833 15 1 0.000193049 0.000000704 0.000238853 16 1 0.000104125 0.000039133 0.000077743 17 6 0.001126337 0.000249109 0.001735300 18 1 0.000083044 0.000044121 0.000089469 19 1 0.000107704 0.000027297 0.000204058 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174431 RMS 0.000828764 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006098684 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.69233 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.023934 -0.150633 -0.663496 2 8 0 -3.225205 -0.712371 -0.163724 3 8 0 -1.539604 1.185354 -0.668398 4 6 0 2.224308 1.197938 -0.111117 5 6 0 0.977407 0.838457 0.579603 6 6 0 0.657557 -0.603531 0.706923 7 6 0 1.621421 -1.556992 0.135816 8 6 0 2.762071 -1.150814 -0.457164 9 6 0 3.070600 0.265884 -0.592236 10 1 0 2.432737 2.263814 -0.213151 11 1 0 1.377758 -2.614312 0.236499 12 1 0 3.485964 -1.860321 -0.857160 13 1 0 3.998078 0.532642 -1.094957 14 6 0 0.153722 1.808506 1.022736 15 1 0 0.344219 2.861824 0.865673 16 1 0 -0.767061 1.628482 1.560077 17 6 0 -0.477588 -1.052146 1.282598 18 1 0 -1.160083 -0.430634 1.846371 19 1 0 -0.733766 -2.100599 1.344950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417172 0.000000 3 O 1.421077 2.587915 0.000000 4 C 4.491250 5.774881 3.804965 0.000000 5 C 3.395827 4.540876 2.830758 1.470062 0.000000 6 C 3.045252 3.980668 3.149466 2.523726 1.482513 7 C 3.988152 4.928782 4.261373 2.830917 2.519897 8 C 4.893748 6.010475 4.899664 2.434251 2.866550 9 C 5.112029 6.385748 4.701618 1.347743 2.466273 10 H 5.088643 6.393155 4.141235 1.090846 2.185884 11 H 4.295488 4.996482 4.875172 3.920553 3.492795 12 H 5.772306 6.843862 5.879465 3.391358 3.954814 13 H 6.075990 7.388713 5.592308 2.134671 3.467294 14 C 3.379910 4.379459 2.472975 2.438389 1.347523 15 H 4.125700 5.155125 2.951730 2.693950 2.139340 16 H 3.112757 3.807040 2.399851 3.453483 2.151427 17 C 2.644087 3.123571 3.152883 3.782270 2.487086 18 H 2.669096 2.895615 3.013223 4.235341 2.790011 19 H 3.082330 3.226537 3.937059 4.663763 3.485961 6 7 8 9 10 6 C 0.000000 7 C 1.471151 0.000000 8 C 2.466494 1.348216 0.000000 9 C 2.875148 2.439889 1.456183 0.000000 10 H 3.495636 3.921553 3.439141 2.131268 0.000000 11 H 2.187059 1.089694 2.130567 3.442099 5.011116 12 H 3.467818 2.134135 1.089687 2.182535 4.304942 13 H 3.961911 3.395566 2.183693 1.088165 2.494961 14 C 2.484253 3.777214 4.213213 3.673690 2.632229 15 H 3.483112 4.657238 4.867974 4.037023 2.425569 16 H 2.781958 4.228547 4.924278 4.606166 3.713043 17 C 1.349523 2.444549 3.678573 4.223961 4.658632 18 H 2.152220 3.454192 4.605238 4.932608 4.940652 19 H 2.141045 2.702669 4.046058 4.881202 5.612712 11 12 13 14 15 11 H 0.000000 12 H 2.491812 0.000000 13 H 4.306062 2.458674 0.000000 14 C 4.655937 5.300768 4.570724 0.000000 15 H 5.608219 5.927678 4.756032 1.081867 0.000000 16 H 4.934917 6.008578 5.563867 1.081196 1.799520 17 C 2.641401 4.576184 5.309982 2.940988 4.020989 18 H 3.714939 5.562269 6.015474 2.723639 3.750330 19 H 2.439488 4.765831 5.939483 4.021513 5.100726 16 17 18 19 16 H 0.000000 17 C 2.710453 0.000000 18 H 2.115749 1.081626 0.000000 19 H 3.735430 1.081097 1.794980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611600 0.6554851 0.5732662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0290885530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 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) = -0.866987530014E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002952139 0.000409190 -0.002352183 2 8 -0.000211790 -0.001260788 -0.000296681 3 8 -0.001909839 0.000215833 -0.001740237 4 6 0.000718261 -0.000058642 0.000382795 5 6 0.000793568 0.000153662 0.000662501 6 6 0.000534107 0.000163424 0.000605944 7 6 0.000063004 0.000035469 0.000008177 8 6 -0.000113678 -0.000138755 -0.000455085 9 6 0.000212739 -0.000177441 -0.000224619 10 1 0.000085660 -0.000010473 0.000049927 11 1 -0.000014325 0.000007932 -0.000010084 12 1 -0.000046933 -0.000014832 -0.000080488 13 1 0.000003822 -0.000027450 -0.000045431 14 6 0.001384851 0.000313439 0.001402955 15 1 0.000170392 0.000001831 0.000203848 16 1 0.000098088 0.000035017 0.000078697 17 6 0.001012382 0.000278311 0.001544633 18 1 0.000078438 0.000044689 0.000086469 19 1 0.000093390 0.000029584 0.000178863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952139 RMS 0.000764438 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005657201 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.96159 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.033120 -0.149221 -0.670918 2 8 0 -3.226704 -0.720562 -0.165552 3 8 0 -1.551854 1.186587 -0.679192 4 6 0 2.230548 1.197479 -0.107807 5 6 0 0.984040 0.839983 0.585327 6 6 0 0.661918 -0.602188 0.712176 7 6 0 1.622032 -1.556732 0.135853 8 6 0 2.760997 -1.152083 -0.461060 9 6 0 3.072484 0.264378 -0.594136 10 1 0 2.441544 2.263029 -0.207865 11 1 0 1.376302 -2.613681 0.235529 12 1 0 3.481557 -1.862301 -0.865699 13 1 0 3.998858 0.529790 -1.099644 14 6 0 0.165494 1.810916 1.034398 15 1 0 0.361073 2.864302 0.884907 16 1 0 -0.757952 1.631342 1.567132 17 6 0 -0.469026 -1.049650 1.295474 18 1 0 -1.152948 -0.425371 1.854063 19 1 0 -0.725188 -2.097764 1.361924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416498 0.000000 3 O 1.419883 2.589627 0.000000 4 C 4.506613 5.784792 3.825332 0.000000 5 C 3.414663 4.552964 2.854803 1.470381 0.000000 6 C 3.062900 3.988207 3.168029 2.524237 1.483142 7 C 3.999013 4.929530 4.273599 2.831137 2.520575 8 C 4.902381 6.010499 4.910972 2.434462 2.867199 9 C 5.122905 6.390114 4.716165 1.347609 2.466587 10 H 5.104507 6.405673 4.162704 1.090838 2.185985 11 H 4.303413 4.993238 4.883938 3.920785 3.493425 12 H 5.777910 6.840653 5.887761 3.391412 3.955427 13 H 6.085197 7.392202 5.605227 2.134588 3.467632 14 C 3.403549 4.399462 2.505087 2.438316 1.346994 15 H 4.151393 5.179464 2.986707 2.694201 2.139089 16 H 3.131345 3.824706 2.423646 3.453229 2.150518 17 C 2.669056 3.138102 3.173733 3.782391 2.487251 18 H 2.688213 2.909716 3.029013 4.234457 2.788822 19 H 3.104827 3.238433 3.954301 4.664238 3.486391 6 7 8 9 10 6 C 0.000000 7 C 1.471435 0.000000 8 C 2.466779 1.348068 0.000000 9 C 2.875451 2.439905 1.456398 0.000000 10 H 3.496142 3.921774 3.439353 2.131172 0.000000 11 H 2.187153 1.089706 2.130466 3.442180 5.011351 12 H 3.468132 2.134084 1.089655 2.182625 4.304964 13 H 3.962226 3.395486 2.183755 1.088187 2.494917 14 C 2.484620 3.777557 4.213359 3.673485 2.632114 15 H 3.483805 4.657965 4.868533 4.037192 2.425704 16 H 2.781301 4.228084 4.923822 4.605639 3.713007 17 C 1.348885 2.444253 3.678172 4.223693 4.658893 18 H 2.151490 3.454379 4.605092 4.931907 4.939576 19 H 2.140791 2.702852 4.046118 4.881414 5.613283 11 12 13 14 15 11 H 0.000000 12 H 2.491862 0.000000 13 H 4.306030 2.458542 0.000000 14 C 4.656319 5.300865 4.570568 0.000000 15 H 5.608982 5.928138 4.756245 1.081767 0.000000 16 H 4.934412 6.008131 5.563484 1.081113 1.799400 17 C 2.641005 4.575825 5.309727 2.941703 4.022020 18 H 3.715569 5.562419 6.014800 2.722338 3.748796 19 H 2.439507 4.765969 5.939695 4.022235 5.101922 16 17 18 19 16 H 0.000000 17 C 2.710165 0.000000 18 H 2.113863 1.081432 0.000000 19 H 3.734891 1.081008 1.795014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490506 0.6519610 0.5713592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6438778727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 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) = -0.903483010677E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-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 16 -0.002730248 0.000356172 -0.002146467 2 8 -0.000174978 -0.001194469 -0.000287076 3 8 -0.001802866 0.000216938 -0.001554183 4 6 0.000698231 -0.000062633 0.000379130 5 6 0.000762810 0.000142725 0.000628448 6 6 0.000512342 0.000162950 0.000574896 7 6 0.000055133 0.000039189 0.000015714 8 6 -0.000121264 -0.000132226 -0.000436588 9 6 0.000204963 -0.000172342 -0.000202096 10 1 0.000084094 -0.000011404 0.000050851 11 1 -0.000014440 0.000008385 -0.000008030 12 1 -0.000047842 -0.000013440 -0.000077162 13 1 0.000004375 -0.000026555 -0.000040923 14 6 0.001265603 0.000283004 0.001244643 15 1 0.000151356 0.000003202 0.000173907 16 1 0.000092305 0.000032148 0.000077511 17 6 0.000906475 0.000293757 0.001369197 18 1 0.000073486 0.000044096 0.000082532 19 1 0.000080464 0.000030501 0.000155694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730248 RMS 0.000703155 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005378521 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.23086 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.042349 -0.147879 -0.678298 2 8 0 -3.228099 -0.729012 -0.167460 3 8 0 -1.564457 1.187963 -0.689692 4 6 0 2.237102 1.196962 -0.104248 5 6 0 0.990979 0.841513 0.591215 6 6 0 0.666462 -0.600713 0.717573 7 6 0 1.622593 -1.556420 0.135961 8 6 0 2.759794 -1.153387 -0.465106 9 6 0 3.074480 0.262763 -0.595998 10 1 0 2.450915 2.262147 -0.202073 11 1 0 1.374702 -2.612967 0.234663 12 1 0 3.476790 -1.864376 -0.874609 13 1 0 3.999775 0.526778 -1.104250 14 6 0 0.177217 1.813332 1.045684 15 1 0 0.377447 2.866677 0.902884 16 1 0 -0.748421 1.634316 1.574656 17 6 0 -0.460694 -1.046828 1.307907 18 1 0 -1.145583 -0.419906 1.862007 19 1 0 -0.717131 -2.094554 1.378016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415865 0.000000 3 O 1.418797 2.591375 0.000000 4 C 4.522370 5.794980 3.846385 0.000000 5 C 3.433895 4.565386 2.879410 1.470658 0.000000 6 C 3.080774 3.995916 3.186967 2.524666 1.483676 7 C 4.009838 4.930099 4.286097 2.831330 2.521165 8 C 4.910913 6.010286 4.922550 2.434659 2.867777 9 C 5.133940 6.394510 4.731227 1.347497 2.466861 10 H 5.120980 6.418678 4.185075 1.090828 2.186074 11 H 4.311194 4.989666 4.892868 3.920989 3.493967 12 H 5.783234 6.837005 5.896197 3.391471 3.955974 13 H 6.094577 7.395725 5.618692 2.134518 3.467926 14 C 3.427088 4.419435 2.536935 2.438316 1.346545 15 H 4.176493 5.203323 3.020822 2.694546 2.138889 16 H 3.150597 3.843057 2.447941 3.453020 2.149699 17 C 2.693465 3.152181 3.194212 3.782444 2.487336 18 H 2.707644 2.924236 3.044974 4.233554 2.787649 19 H 3.126367 3.249332 3.970931 4.664620 3.486716 6 7 8 9 10 6 C 0.000000 7 C 1.471677 0.000000 8 C 2.467025 1.347940 0.000000 9 C 2.875693 2.439911 1.456586 0.000000 10 H 3.496568 3.921968 3.439544 2.131091 0.000000 11 H 2.187229 1.089718 2.130382 3.442247 5.011558 12 H 3.468404 2.134042 1.089625 2.182704 4.304988 13 H 3.962480 3.395413 2.183807 1.088207 2.494874 14 C 2.484881 3.777822 4.213504 3.673353 2.632116 15 H 3.484346 4.658577 4.869074 4.037450 2.426037 16 H 2.780619 4.227570 4.923361 4.605157 3.713043 17 C 1.348331 2.444019 3.677836 4.223428 4.659059 18 H 2.150797 3.454518 4.604934 4.931203 4.938485 19 H 2.140578 2.703072 4.046221 4.881597 5.613737 11 12 13 14 15 11 H 0.000000 12 H 2.491916 0.000000 13 H 4.306007 2.458428 0.000000 14 C 4.656592 5.300966 4.570491 0.000000 15 H 5.609593 5.928598 4.756572 1.081674 0.000000 16 H 4.933826 6.007674 5.563142 1.081047 1.799325 17 C 2.640705 4.575538 5.309475 2.942144 4.022692 18 H 3.716127 5.562544 6.014117 2.720944 3.747154 19 H 2.439626 4.766159 5.939885 4.022670 5.102711 16 17 18 19 16 H 0.000000 17 C 2.709700 0.000000 18 H 2.111903 1.081263 0.000000 19 H 3.734182 1.080927 1.795067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372266 0.6484333 0.5694211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2617173706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936973648186E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002515977 0.000304721 -0.001954579 2 8 -0.000140980 -0.001124782 -0.000275698 3 8 -0.001704327 0.000215742 -0.001385800 4 6 0.000673458 -0.000065629 0.000369057 5 6 0.000727595 0.000133111 0.000591103 6 6 0.000485728 0.000160649 0.000538652 7 6 0.000046484 0.000041899 0.000019269 8 6 -0.000124583 -0.000125298 -0.000411963 9 6 0.000197263 -0.000166317 -0.000178869 10 1 0.000081712 -0.000012262 0.000050477 11 1 -0.000014569 0.000008719 -0.000006603 12 1 -0.000047776 -0.000012015 -0.000072641 13 1 0.000004927 -0.000025587 -0.000036452 14 6 0.001160809 0.000259993 0.001105890 15 1 0.000135534 0.000004469 0.000148844 16 1 0.000086917 0.000030153 0.000075038 17 6 0.000810184 0.000299224 0.001211184 18 1 0.000068502 0.000042722 0.000078089 19 1 0.000069099 0.000030488 0.000135001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515977 RMS 0.000645958 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005243818 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.50012 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.051592 -0.146620 -0.685627 2 8 0 -3.229379 -0.737686 -0.169437 3 8 0 -1.577440 1.189476 -0.699896 4 6 0 2.243940 1.196387 -0.100484 5 6 0 0.998185 0.843056 0.597224 6 6 0 0.671141 -0.599117 0.723053 7 6 0 1.623089 -1.556057 0.136110 8 6 0 2.758483 -1.154722 -0.469244 9 6 0 3.076593 0.261045 -0.597795 10 1 0 2.460790 2.261168 -0.195875 11 1 0 1.372941 -2.612172 0.233852 12 1 0 3.471729 -1.866537 -0.883753 13 1 0 4.000847 0.523608 -1.108728 14 6 0 0.188939 1.815790 1.056634 15 1 0 0.393485 2.869004 0.919756 16 1 0 -0.738494 1.637455 1.582577 17 6 0 -0.452595 -1.043731 1.319899 18 1 0 -1.138033 -0.414284 1.870156 19 1 0 -0.709580 -2.091026 1.393225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415271 0.000000 3 O 1.417807 2.593114 0.000000 4 C 4.538465 5.805395 3.868111 0.000000 5 C 3.453448 4.578079 2.904543 1.470900 0.000000 6 C 3.098776 4.003723 3.206239 2.525024 1.484134 7 C 4.020578 4.930470 4.298865 2.831498 2.521681 8 C 4.919342 6.009850 4.934440 2.434842 2.868296 9 C 5.145114 6.398925 4.746833 1.347403 2.467102 10 H 5.137985 6.432095 4.208308 1.090817 2.186152 11 H 4.318775 4.985749 4.901955 3.921166 3.494436 12 H 5.788303 6.832964 5.904839 3.391531 3.956464 13 H 6.104117 7.399277 5.632744 2.134457 3.468184 14 C 3.450581 4.439413 2.568611 2.438362 1.346160 15 H 4.201148 5.226825 3.054281 2.694944 2.138728 16 H 3.170473 3.862040 2.472691 3.452846 2.148963 17 C 2.717303 3.165804 3.214353 3.782449 2.487365 18 H 2.727317 2.939091 3.061093 4.232662 2.786518 19 H 3.146957 3.259269 3.986983 4.664926 3.486963 6 7 8 9 10 6 C 0.000000 7 C 1.471884 0.000000 8 C 2.467239 1.347829 0.000000 9 C 2.875886 2.439908 1.456749 0.000000 10 H 3.496927 3.922138 3.439718 2.131020 0.000000 11 H 2.187289 1.089728 2.130313 3.442303 5.011739 12 H 3.468641 2.134007 1.089595 2.182776 4.305012 13 H 3.962685 3.395344 2.183850 1.088226 2.494833 14 C 2.485070 3.778029 4.213645 3.673270 2.632194 15 H 3.484774 4.659099 4.869591 4.037757 2.426489 16 H 2.779947 4.227040 4.922913 4.604717 3.713128 17 C 1.347846 2.443829 3.677550 4.223170 4.659156 18 H 2.150144 3.454615 4.604768 4.930510 4.937413 19 H 2.140400 2.703308 4.046346 4.881752 5.614096 11 12 13 14 15 11 H 0.000000 12 H 2.491972 0.000000 13 H 4.305988 2.458328 0.000000 14 C 4.656789 5.301070 4.570467 0.000000 15 H 5.610089 5.929046 4.756962 1.081589 0.000000 16 H 4.933209 6.007223 5.562834 1.080995 1.799283 17 C 2.640471 4.575305 5.309230 2.942403 4.023116 18 H 3.716611 5.562640 6.013442 2.719541 3.745502 19 H 2.439802 4.766379 5.940051 4.022914 5.103217 16 17 18 19 16 H 0.000000 17 C 2.709151 0.000000 18 H 2.109968 1.081116 0.000000 19 H 3.733399 1.080854 1.795133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256836 0.6449092 0.5674529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8826434945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967707954590E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002313962 0.000256974 -0.001778497 2 8 -0.000109890 -0.001054825 -0.000263118 3 8 -0.001613310 0.000212668 -0.001235565 4 6 0.000645164 -0.000067680 0.000353800 5 6 0.000689725 0.000124663 0.000551940 6 6 0.000456040 0.000157062 0.000499295 7 6 0.000037261 0.000043800 0.000019484 8 6 -0.000124132 -0.000118223 -0.000383091 9 6 0.000190094 -0.000159849 -0.000155591 10 1 0.000078674 -0.000012996 0.000049020 11 1 -0.000014747 0.000008974 -0.000005760 12 1 -0.000046868 -0.000010650 -0.000067324 13 1 0.000005506 -0.000024594 -0.000032098 14 6 0.001069109 0.000241837 0.000986070 15 1 0.000122402 0.000005458 0.000128165 16 1 0.000081987 0.000028689 0.000071926 17 6 0.000723979 0.000297899 0.001070958 18 1 0.000063693 0.000040892 0.000073486 19 1 0.000059275 0.000029903 0.000116901 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313962 RMS 0.000593329 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230067 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.76939 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.060830 -0.145451 -0.692898 2 8 0 -3.230534 -0.746555 -0.171471 3 8 0 -1.590819 1.191119 -0.709810 4 6 0 2.251027 1.195755 -0.096566 5 6 0 1.005617 0.844614 0.603312 6 6 0 0.675910 -0.597407 0.728562 7 6 0 1.623505 -1.555646 0.136270 8 6 0 2.757092 -1.156088 -0.473412 9 6 0 3.078830 0.259229 -0.599500 10 1 0 2.471100 2.260090 -0.189380 11 1 0 1.370997 -2.611299 0.233044 12 1 0 3.466443 -1.868777 -0.892999 13 1 0 4.002090 0.520286 -1.113032 14 6 0 0.200703 1.818312 1.067296 15 1 0 0.409310 2.871321 0.935683 16 1 0 -0.728185 1.640789 1.590856 17 6 0 -0.444723 -1.040398 1.331458 18 1 0 -1.130332 -0.408537 1.878477 19 1 0 -0.702510 -2.087228 1.407581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414716 0.000000 3 O 1.416903 2.594813 0.000000 4 C 4.554838 5.815986 3.890485 0.000000 5 C 3.473253 4.590979 2.930160 1.471114 0.000000 6 C 3.116819 4.011560 3.225803 2.525323 1.484527 7 C 4.031190 4.930622 4.311897 2.831643 2.522134 8 C 4.927670 6.009206 4.946676 2.435011 2.868764 9 C 5.156412 6.403349 4.763004 1.347323 2.467314 10 H 5.155438 6.445841 4.232344 1.090805 2.186223 11 H 4.326108 4.981465 4.911182 3.921320 3.494844 12 H 5.793154 6.828578 5.913748 3.391591 3.956905 13 H 6.113813 7.402856 5.647410 2.134405 3.468411 14 C 3.474072 4.459425 2.600198 2.438439 1.345830 15 H 4.225491 5.250074 3.087271 2.695363 2.138596 16 H 3.190944 3.881618 2.497880 3.452702 2.148303 17 C 2.740575 3.178975 3.234190 3.782420 2.487359 18 H 2.747182 2.954216 3.077365 4.231800 2.785446 19 H 3.166630 3.268289 4.002499 4.665170 3.487154 6 7 8 9 10 6 C 0.000000 7 C 1.472062 0.000000 8 C 2.467425 1.347731 0.000000 9 C 2.876038 2.439897 1.456892 0.000000 10 H 3.497229 3.922283 3.439874 2.130957 0.000000 11 H 2.187337 1.089738 2.130253 3.442347 5.011896 12 H 3.468849 2.133978 1.089567 2.182841 4.305035 13 H 3.962850 3.395278 2.183887 1.088244 2.494791 14 C 2.485209 3.778197 4.213783 3.673222 2.632319 15 H 3.485118 4.659546 4.870077 4.038087 2.427004 16 H 2.779309 4.226519 4.922487 4.604316 3.713246 17 C 1.347421 2.443670 3.677304 4.222920 4.659205 18 H 2.149532 3.454673 4.604594 4.929840 4.936386 19 H 2.140251 2.703545 4.046481 4.881881 5.614379 11 12 13 14 15 11 H 0.000000 12 H 2.492028 0.000000 13 H 4.305972 2.458241 0.000000 14 C 4.656933 5.301174 4.570476 0.000000 15 H 5.610496 5.929474 4.757381 1.081511 0.000000 16 H 4.932593 6.006787 5.562557 1.080954 1.799265 17 C 2.640281 4.575111 5.308994 2.942547 4.023376 18 H 3.717023 5.562708 6.012786 2.718184 3.743905 19 H 2.440004 4.766608 5.940192 4.023038 5.103532 16 17 18 19 16 H 0.000000 17 C 2.708579 0.000000 18 H 2.108123 1.080989 0.000000 19 H 3.732608 1.080788 1.795210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144176 0.6413944 0.5654561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5067106629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995936635269E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-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 16 -0.002126746 0.000214292 -0.001618769 2 8 -0.000081580 -0.000986675 -0.000249850 3 8 -0.001528787 0.000208073 -0.001102873 4 6 0.000614408 -0.000068832 0.000334679 5 6 0.000650676 0.000117187 0.000512331 6 6 0.000424878 0.000152559 0.000458750 7 6 0.000027760 0.000045033 0.000017234 8 6 -0.000120610 -0.000111189 -0.000351797 9 6 0.000183600 -0.000153296 -0.000132920 10 1 0.000075146 -0.000013561 0.000046723 11 1 -0.000014968 0.000009177 -0.000005389 12 1 -0.000045280 -0.000009405 -0.000061579 13 1 0.000006109 -0.000023604 -0.000027944 14 6 0.000988773 0.000226603 0.000883562 15 1 0.000111432 0.000006110 0.000111230 16 1 0.000077524 0.000027493 0.000068607 17 6 0.000647597 0.000292200 0.000947810 18 1 0.000059192 0.000038832 0.000068907 19 1 0.000050876 0.000029004 0.000101290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126746 RMS 0.000545375 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005307927 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 4.03866 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.070045 -0.144371 -0.700109 2 8 0 -3.231553 -0.755594 -0.173549 3 8 0 -1.604600 1.192888 -0.719445 4 6 0 2.258326 1.195066 -0.092546 5 6 0 1.013240 0.846190 0.609438 6 6 0 0.680730 -0.595592 0.734049 7 6 0 1.623827 -1.555187 0.136414 8 6 0 2.755647 -1.157480 -0.477557 9 6 0 3.081194 0.257321 -0.601088 10 1 0 2.481773 2.258915 -0.182698 11 1 0 1.368850 -2.610347 0.232188 12 1 0 3.460998 -1.871087 -0.902226 13 1 0 4.003522 0.516814 -1.117120 14 6 0 0.212539 1.820911 1.077719 15 1 0 0.425021 2.873649 0.950818 16 1 0 -0.717504 1.644327 1.599475 17 6 0 -0.437072 -1.036860 1.342601 18 1 0 -1.122502 -0.402687 1.886944 19 1 0 -0.695895 -2.083195 1.421130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414199 0.000000 3 O 1.416078 2.596452 0.000000 4 C 4.571435 5.826698 3.913465 0.000000 5 C 3.493246 4.604025 2.956216 1.471304 0.000000 6 C 3.134832 4.019365 3.245619 2.525574 1.484866 7 C 4.041641 4.930532 4.325177 2.831766 2.522534 8 C 4.935911 6.008369 4.959284 2.435167 2.869187 9 C 5.167826 6.407774 4.779745 1.347254 2.467504 10 H 5.173252 6.459833 4.257106 1.090793 2.186289 11 H 4.333153 4.976790 4.920529 3.921452 3.495201 12 H 5.797830 6.823894 5.922975 3.391651 3.957302 13 H 6.123665 7.406460 5.662707 2.134358 3.468613 14 C 3.497599 4.479489 2.631769 2.438533 1.345544 15 H 4.249630 5.273153 3.119952 2.695785 2.138488 16 H 3.211992 3.901754 2.523515 3.452584 2.147713 17 C 2.763295 3.191700 3.253757 3.782368 2.487330 18 H 2.767202 2.969558 3.093791 4.230980 2.784441 19 H 3.185433 3.276445 4.017528 4.665365 3.487303 6 7 8 9 10 6 C 0.000000 7 C 1.472217 0.000000 8 C 2.467587 1.347645 0.000000 9 C 2.876157 2.439879 1.457019 0.000000 10 H 3.497483 3.922407 3.440015 2.130900 0.000000 11 H 2.187376 1.089747 2.130203 3.442381 5.012030 12 H 3.469030 2.133954 1.089540 2.182900 4.305057 13 H 3.962981 3.395214 2.183917 1.088262 2.494751 14 C 2.485316 3.778336 4.213917 3.673199 2.632474 15 H 3.485399 4.659933 4.870531 4.038421 2.427547 16 H 2.778715 4.226023 4.922090 4.603952 3.713385 17 C 1.347047 2.443533 3.677088 4.222680 4.659219 18 H 2.148959 3.454697 4.604413 4.929196 4.935417 19 H 2.140126 2.703775 4.046616 4.881985 5.614602 11 12 13 14 15 11 H 0.000000 12 H 2.492084 0.000000 13 H 4.305957 2.458167 0.000000 14 C 4.657040 5.301274 4.570507 0.000000 15 H 5.610834 5.929877 4.757805 1.081439 0.000000 16 H 4.931998 6.006373 5.562307 1.080922 1.799264 17 C 2.640120 4.574946 5.308767 2.942620 4.023528 18 H 3.717367 5.562745 6.012155 2.716904 3.742397 19 H 2.440214 4.766836 5.940309 4.023087 5.103719 16 17 18 19 16 H 0.000000 17 C 2.708024 0.000000 18 H 2.106402 1.080879 0.000000 19 H 3.731849 1.080728 1.795295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034238 0.6378938 0.5634328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1339982389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 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) = -0.102190046114E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-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 16 -0.001955380 0.000177333 -0.001475084 2 8 -0.000055775 -0.000921536 -0.000236331 3 8 -0.001449794 0.000202258 -0.000986439 4 6 0.000582138 -0.000069161 0.000313042 5 6 0.000611574 0.000110490 0.000473417 6 6 0.000393514 0.000147419 0.000418657 7 6 0.000018407 0.000045685 0.000013489 8 6 -0.000114831 -0.000104362 -0.000319686 9 6 0.000177675 -0.000146851 -0.000111536 10 1 0.000071287 -0.000013931 0.000043845 11 1 -0.000015198 0.000009343 -0.000005350 12 1 -0.000043186 -0.000008312 -0.000055722 13 1 0.000006715 -0.000022636 -0.000024058 14 6 0.000918016 0.000212994 0.000796237 15 1 0.000102168 0.000006442 0.000097384 16 1 0.000073487 0.000026393 0.000065312 17 6 0.000580382 0.000283797 0.000840412 18 1 0.000055059 0.000036680 0.000064462 19 1 0.000043741 0.000027956 0.000087948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955380 RMS 0.000501962 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448107 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 4.30793 # 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 16 0 -2.079227 -0.143379 -0.707258 2 8 0 -3.232425 -0.764783 -0.175661 3 8 0 -1.618777 1.194775 -0.728815 4 6 0 2.265799 1.194324 -0.088471 5 6 0 1.021018 0.847785 0.615565 6 6 0 0.685568 -0.593680 0.739473 7 6 0 1.624046 -1.554681 0.136521 8 6 0 2.754172 -1.158899 -0.481631 9 6 0 3.083690 0.255324 -0.602542 10 1 0 2.492733 2.257646 -0.175933 11 1 0 1.366487 -2.609319 0.231244 12 1 0 3.455456 -1.873462 -0.911331 13 1 0 4.005151 0.513200 -1.120962 14 6 0 0.224472 1.823585 1.087951 15 1 0 0.440691 2.875998 0.965300 16 1 0 -0.706458 1.648064 1.608431 17 6 0 -0.429632 -1.033144 1.353348 18 1 0 -1.114562 -0.396750 1.895537 19 1 0 -0.689705 -2.078958 1.433927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413719 0.000000 3 O 1.415322 2.598019 0.000000 4 C 4.588202 5.837479 3.937000 0.000000 5 C 3.513372 4.617162 2.982663 1.471475 0.000000 6 C 3.152760 4.027085 3.265646 2.525783 1.485160 7 C 4.051909 4.930183 4.338689 2.831871 2.522889 8 C 4.944081 6.007353 4.972280 2.435311 2.869572 9 C 5.179348 6.412188 4.797053 1.347195 2.467673 10 H 5.191344 6.473987 4.282510 1.090781 2.186350 11 H 4.339884 4.971707 4.929974 3.921566 3.495514 12 H 5.802374 6.818953 5.932557 3.391708 3.957661 13 H 6.133670 7.410084 5.678635 2.134318 3.468793 14 C 3.521187 4.499611 2.663383 2.438638 1.345296 15 H 4.273649 5.296117 3.152451 2.696198 2.138397 16 H 3.233602 3.922413 2.549611 3.452487 2.147184 17 C 2.785488 3.203987 3.273086 3.782301 2.487288 18 H 2.787349 2.985071 3.110371 4.230207 2.783504 19 H 3.203422 3.283787 4.032116 4.665519 3.487422 6 7 8 9 10 6 C 0.000000 7 C 1.472351 0.000000 8 C 2.467730 1.347568 0.000000 9 C 2.876248 2.439856 1.457130 0.000000 10 H 3.497696 3.922510 3.440143 2.130849 0.000000 11 H 2.187407 1.089757 2.130160 3.442408 5.012143 12 H 3.469189 2.133934 1.089514 2.182954 4.305078 13 H 3.963084 3.395152 2.183943 1.088278 2.494710 14 C 2.485401 3.778454 4.214046 3.673192 2.632645 15 H 3.485631 4.660271 4.870954 4.038750 2.428096 16 H 2.778172 4.225558 4.921723 4.603623 3.713538 17 C 1.346715 2.443412 3.676897 4.222450 4.659208 18 H 2.148426 3.454695 4.604227 4.928582 4.934510 19 H 2.140022 2.703992 4.046747 4.882068 5.614775 11 12 13 14 15 11 H 0.000000 12 H 2.492139 0.000000 13 H 4.305942 2.458102 0.000000 14 C 4.657122 5.301372 4.570552 0.000000 15 H 5.611117 5.930254 4.758222 1.081373 0.000000 16 H 4.931435 6.005986 5.562082 1.080896 1.799275 17 C 2.639979 4.574802 5.308549 2.942650 4.023609 18 H 3.717652 5.562755 6.011551 2.715713 3.740994 19 H 2.440420 4.767055 5.940405 4.023091 5.103822 16 17 18 19 16 H 0.000000 17 C 2.707504 0.000000 18 H 2.104815 1.080784 0.000000 19 H 3.731143 1.080675 1.795386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926962 0.6344115 0.5613857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7646092459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104582341850E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001799770 0.000146220 -0.001346631 2 8 -0.000032201 -0.000859972 -0.000222928 3 8 -0.001375551 0.000195494 -0.000884607 4 6 0.000549160 -0.000068778 0.000290102 5 6 0.000573261 0.000104386 0.000436145 6 6 0.000362981 0.000141816 0.000380327 7 6 0.000009583 0.000045839 0.000009143 8 6 -0.000107567 -0.000097823 -0.000288069 9 6 0.000172062 -0.000140631 -0.000091989 10 1 0.000067237 -0.000014100 0.000040613 11 1 -0.000015387 0.000009480 -0.000005495 12 1 -0.000040765 -0.000007372 -0.000050004 13 1 0.000007270 -0.000021695 -0.000020523 14 6 0.000855175 0.000200221 0.000721784 15 1 0.000094220 0.000006501 0.000086020 16 1 0.000069829 0.000025296 0.000062144 17 6 0.000521452 0.000273749 0.000747143 18 1 0.000051304 0.000034518 0.000060216 19 1 0.000037707 0.000026850 0.000076608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799770 RMS 0.000462803 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632148 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 4.57721 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.088371 -0.142466 -0.714349 2 8 0 -3.233136 -0.774102 -0.177795 3 8 0 -1.633338 1.196774 -0.737933 4 6 0 2.273408 1.193530 -0.084387 5 6 0 1.028921 0.849395 0.621668 6 6 0 0.690398 -0.591680 0.744806 7 6 0 1.624157 -1.554132 0.136577 8 6 0 2.752689 -1.160341 -0.485597 9 6 0 3.086314 0.253246 -0.603853 10 1 0 2.503911 2.256289 -0.169175 11 1 0 1.363901 -2.608217 0.230187 12 1 0 3.449868 -1.875895 -0.920234 13 1 0 4.006982 0.509451 -1.124539 14 6 0 0.236513 1.826331 1.098035 15 1 0 0.456371 2.878370 0.979248 16 1 0 -0.695055 1.651984 1.617726 17 6 0 -0.422391 -1.029271 1.363725 18 1 0 -1.106527 -0.390740 1.904239 19 1 0 -0.683909 -2.074542 1.446033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413273 0.000000 3 O 1.414629 2.599512 0.000000 4 C 4.605090 5.848276 3.961036 0.000000 5 C 3.533587 4.630336 3.009453 1.471629 0.000000 6 C 3.170565 4.034674 3.285854 2.525956 1.485415 7 C 4.061987 4.929561 4.352416 2.831960 2.523205 8 C 4.952197 6.006165 4.985669 2.435444 2.869922 9 C 5.190970 6.416574 4.814908 1.347143 2.467826 10 H 5.209635 6.488224 4.308467 1.090769 2.186407 11 H 4.346291 4.966203 4.939499 3.921663 3.495790 12 H 5.806828 6.813788 5.942518 3.391764 3.957986 13 H 6.143824 7.413713 5.695181 2.134281 3.468955 14 C 3.544853 4.519786 2.695082 2.438750 1.345079 15 H 4.297608 5.319000 3.184864 2.696596 2.138320 16 H 3.255756 3.943557 2.576183 3.452411 2.146712 17 C 2.807187 3.215848 3.292209 3.782223 2.487236 18 H 2.807607 3.000716 3.127108 4.229481 2.782636 19 H 3.220664 3.290368 4.046311 4.665640 3.487517 6 7 8 9 10 6 C 0.000000 7 C 1.472468 0.000000 8 C 2.467855 1.347500 0.000000 9 C 2.876316 2.439827 1.457230 0.000000 10 H 3.497873 3.922596 3.440257 2.130802 0.000000 11 H 2.187432 1.089766 2.130123 3.442426 5.012238 12 H 3.469329 2.133918 1.089489 2.183004 4.305097 13 H 3.963164 3.395092 2.183965 1.088294 2.494671 14 C 2.485469 3.778556 4.214171 3.673198 2.632827 15 H 3.485825 4.660568 4.871348 4.039070 2.428637 16 H 2.777678 4.225130 4.921389 4.603328 3.713702 17 C 1.346420 2.443303 3.676725 4.222230 4.659177 18 H 2.147930 3.454670 4.604036 4.927998 4.933667 19 H 2.139934 2.704194 4.046870 4.882132 5.614907 11 12 13 14 15 11 H 0.000000 12 H 2.492193 0.000000 13 H 4.305928 2.458046 0.000000 14 C 4.657185 5.301465 4.570606 0.000000 15 H 5.611358 5.930606 4.758627 1.081311 0.000000 16 H 4.930910 6.005627 5.561883 1.080877 1.799294 17 C 2.639852 4.574673 5.308340 2.942653 4.023643 18 H 3.717885 5.562740 6.010975 2.714613 3.739698 19 H 2.440618 4.767263 5.940481 4.023069 5.103867 16 17 18 19 16 H 0.000000 17 C 2.707026 0.000000 18 H 2.103359 1.080703 0.000000 19 H 3.730495 1.080628 1.795480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822263 0.6309509 0.5593178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3986597467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106790917584E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-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 16 -0.001659175 0.000120683 -0.001232334 2 8 -0.000010582 -0.000802104 -0.000209931 3 8 -0.001305393 0.000188039 -0.000795557 4 6 0.000516153 -0.000067814 0.000266869 5 6 0.000536311 0.000098709 0.000401180 6 6 0.000333978 0.000135866 0.000344658 7 6 0.000001663 0.000045563 0.000004956 8 6 -0.000099558 -0.000091629 -0.000257932 9 6 0.000166442 -0.000134643 -0.000074710 10 1 0.000063119 -0.000014082 0.000037235 11 1 -0.000015482 0.000009590 -0.000005692 12 1 -0.000038172 -0.000006573 -0.000044597 13 1 0.000007723 -0.000020777 -0.000017389 14 6 0.000798783 0.000187867 0.000657951 15 1 0.000087287 0.000006341 0.000076618 16 1 0.000066477 0.000024154 0.000059111 17 6 0.000469906 0.000262690 0.000666371 18 1 0.000047908 0.000032388 0.000056198 19 1 0.000032612 0.000025732 0.000066995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659175 RMS 0.000427533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848141 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.84648 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.097472 -0.141623 -0.721387 2 8 0 -3.233675 -0.783534 -0.179943 3 8 0 -1.648263 1.198878 -0.746816 4 6 0 2.281120 1.192687 -0.080327 5 6 0 1.036923 0.851019 0.627726 6 6 0 0.695203 -0.589603 0.750031 7 6 0 1.624160 -1.553542 0.136579 8 6 0 2.751213 -1.161805 -0.489429 9 6 0 3.089060 0.251091 -0.605019 10 1 0 2.515241 2.254848 -0.162498 11 1 0 1.361097 -2.607044 0.229007 12 1 0 3.444277 -1.878380 -0.928878 13 1 0 4.009006 0.505576 -1.127851 14 6 0 0.248667 1.829136 1.108006 15 1 0 0.472090 2.880759 0.992757 16 1 0 -0.683310 1.656062 1.627357 17 6 0 -0.415338 -1.025264 1.373759 18 1 0 -1.098409 -0.384668 1.913037 19 1 0 -0.678475 -2.069970 1.457511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412859 0.000000 3 O 1.413994 2.600930 0.000000 4 C 4.622056 5.859039 3.985511 0.000000 5 C 3.553853 4.643500 3.036543 1.471768 0.000000 6 C 3.188226 4.042096 3.306214 2.526101 1.485638 7 C 4.071875 4.928657 4.366344 2.832035 2.523487 8 C 4.960274 6.004811 4.999446 2.435567 2.870241 9 C 5.202680 6.420912 4.833285 1.347098 2.467963 10 H 5.228054 6.502469 4.334890 1.090756 2.186462 11 H 4.352383 4.960278 4.949093 3.921745 3.496035 12 H 5.811227 6.808424 5.952868 3.391818 3.958281 13 H 6.154117 7.417329 5.712316 2.134250 3.469101 14 C 3.568605 4.539997 2.726892 2.438866 1.344890 15 H 4.321543 5.341813 3.217256 2.696977 2.138254 16 H 3.278434 3.965139 2.603239 3.452353 2.146289 17 C 2.828433 3.227297 3.311156 3.782136 2.487179 18 H 2.827965 3.016458 3.144007 4.228802 2.781832 19 H 3.237232 3.296243 4.060162 4.665734 3.487593 6 7 8 9 10 6 C 0.000000 7 C 1.472570 0.000000 8 C 2.467965 1.347439 0.000000 9 C 2.876365 2.439795 1.457318 0.000000 10 H 3.498020 3.922666 3.440361 2.130760 0.000000 11 H 2.187452 1.089776 2.130091 3.442439 5.012316 12 H 3.469451 2.133904 1.089465 2.183051 4.305116 13 H 3.963225 3.395032 2.183984 1.088310 2.494633 14 C 2.485526 3.778646 4.214293 3.673216 2.633015 15 H 3.485988 4.660830 4.871715 4.039378 2.429165 16 H 2.777231 4.224736 4.921088 4.603067 3.713873 17 C 1.346157 2.443204 3.676568 4.222019 4.659132 18 H 2.147469 3.454627 4.603843 4.927442 4.932885 19 H 2.139861 2.704383 4.046986 4.882179 5.615006 11 12 13 14 15 11 H 0.000000 12 H 2.492246 0.000000 13 H 4.305913 2.457999 0.000000 14 C 4.657234 5.301556 4.570669 0.000000 15 H 5.611562 5.930935 4.759018 1.081255 0.000000 16 H 4.930422 6.005298 5.561710 1.080861 1.799319 17 C 2.639736 4.574557 5.308139 2.942639 4.023644 18 H 3.718074 5.562702 6.010426 2.713599 3.738502 19 H 2.440804 4.767457 5.940540 4.023030 5.103873 16 17 18 19 16 H 0.000000 17 C 2.706590 0.000000 18 H 2.102023 1.080633 0.000000 19 H 3.729905 1.080586 1.795575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720030 0.6275149 0.5572326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0362703530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108833965634E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001532439 0.000100235 -0.001130996 2 8 0.000009298 -0.000747797 -0.000197560 3 8 -0.001238777 0.000180127 -0.000717459 4 6 0.000483663 -0.000066418 0.000244126 5 6 0.000501068 0.000093324 0.000368888 6 6 0.000306978 0.000129647 0.000312234 7 6 -0.000005066 0.000044907 0.000001470 8 6 -0.000091389 -0.000085807 -0.000229927 9 6 0.000160519 -0.000128838 -0.000059947 10 1 0.000059030 -0.000013907 0.000033865 11 1 -0.000015450 0.000009666 -0.000005841 12 1 -0.000035543 -0.000005890 -0.000039611 13 1 0.000008030 -0.000019878 -0.000014688 14 6 0.000747568 0.000175734 0.000602703 15 1 0.000081134 0.000006023 0.000068736 16 1 0.000063365 0.000022953 0.000056180 17 6 0.000424846 0.000250999 0.000596546 18 1 0.000044840 0.000030304 0.000052422 19 1 0.000028324 0.000024617 0.000058858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532439 RMS 0.000395750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006095841 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.11576 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.106529 -0.140837 -0.728383 2 8 0 -3.234029 -0.793062 -0.182097 3 8 0 -1.663530 1.201082 -0.755476 4 6 0 2.288901 1.191799 -0.076320 5 6 0 1.045001 0.852649 0.633728 6 6 0 0.699972 -0.587460 0.755143 7 6 0 1.624062 -1.552916 0.136531 8 6 0 2.749755 -1.163290 -0.493112 9 6 0 3.091914 0.248865 -0.606049 10 1 0 2.526665 2.253330 -0.155958 11 1 0 1.358090 -2.605805 0.227712 12 1 0 3.438712 -1.880912 -0.937229 13 1 0 4.011207 0.501585 -1.130913 14 6 0 0.260931 1.831988 1.117891 15 1 0 0.487861 2.883158 1.005901 16 1 0 -0.671241 1.660274 1.637318 17 6 0 -0.408455 -1.021142 1.383482 18 1 0 -1.090216 -0.378549 1.921921 19 1 0 -0.673369 -2.065264 1.468424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412473 0.000000 3 O 1.413410 2.602276 0.000000 4 C 4.639063 5.869720 4.010367 0.000000 5 C 3.574143 4.656612 3.063891 1.471896 0.000000 6 C 3.205740 4.049328 3.326709 2.526219 1.485833 7 C 4.081587 4.927469 4.380462 2.832097 2.523739 8 C 4.968326 6.003288 5.013599 2.435682 2.870534 9 C 5.214464 6.425177 4.852143 1.347059 2.468087 10 H 5.246541 6.516654 4.361695 1.090744 2.186513 11 H 4.358184 4.953941 4.958753 3.921816 3.496252 12 H 5.815598 6.802876 5.963606 3.391870 3.958550 13 H 6.164530 7.420903 5.729999 2.134221 3.469234 14 C 3.592441 4.560219 2.758821 2.438984 1.344724 15 H 4.345474 5.364550 3.249663 2.697340 2.138197 16 H 3.301604 3.987105 2.630770 3.452313 2.145912 17 C 2.849274 3.238352 3.329960 3.782044 2.487119 18 H 2.848422 3.032268 3.161072 4.228166 2.781087 19 H 3.253203 3.301469 4.073717 4.665805 3.487654 6 7 8 9 10 6 C 0.000000 7 C 1.472660 0.000000 8 C 2.468062 1.347384 0.000000 9 C 2.876398 2.439759 1.457397 0.000000 10 H 3.498142 3.922722 3.440455 2.130720 0.000000 11 H 2.187469 1.089785 2.130063 3.442447 5.012381 12 H 3.469559 2.133893 1.089442 2.183094 4.305133 13 H 3.963269 3.394974 2.184000 1.088324 2.494597 14 C 2.485572 3.778725 4.214411 3.673242 2.633206 15 H 3.486124 4.661063 4.872058 4.039675 2.429676 16 H 2.776826 4.224378 4.920819 4.602836 3.714049 17 C 1.345921 2.443112 3.676425 4.221816 4.659075 18 H 2.147042 3.454571 4.603649 4.926915 4.932160 19 H 2.139800 2.704557 4.047093 4.882211 5.615077 11 12 13 14 15 11 H 0.000000 12 H 2.492298 0.000000 13 H 4.305899 2.457957 0.000000 14 C 4.657272 5.301645 4.570740 0.000000 15 H 5.611737 5.931243 4.759395 1.081202 0.000000 16 H 4.929969 6.004998 5.561563 1.080849 1.799347 17 C 2.639629 4.574451 5.307946 2.942612 4.023619 18 H 3.718228 5.562646 6.009904 2.712662 3.737399 19 H 2.440978 4.767637 5.940582 4.022980 5.103848 16 17 18 19 16 H 0.000000 17 C 2.706193 0.000000 18 H 2.100794 1.080574 0.000000 19 H 3.729365 1.080549 1.795670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620124 0.6241060 0.5551336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6775507151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110727502633E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001418255 0.000084280 -0.001041380 2 8 0.000027641 -0.000696770 -0.000185988 3 8 -0.001175255 0.000171965 -0.000648553 4 6 0.000452069 -0.000064727 0.000222393 5 6 0.000467720 0.000088107 0.000339414 6 6 0.000282230 0.000123204 0.000283305 7 6 -0.000010462 0.000043922 -0.000000986 8 6 -0.000083492 -0.000080352 -0.000204414 9 6 0.000154087 -0.000123158 -0.000047759 10 1 0.000055041 -0.000013610 0.000030618 11 1 -0.000015263 0.000009699 -0.000005873 12 1 -0.000032981 -0.000005299 -0.000035101 13 1 0.000008162 -0.000018990 -0.000012420 14 6 0.000700481 0.000163769 0.000554262 15 1 0.000075576 0.000005595 0.000062028 16 1 0.000060427 0.000021699 0.000053302 17 6 0.000385486 0.000238887 0.000536281 18 1 0.000042065 0.000028271 0.000048895 19 1 0.000024725 0.000023508 0.000051975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418255 RMS 0.000367050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377238 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.38504 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.115545 -0.140094 -0.735349 2 8 0 -3.234185 -0.802669 -0.184254 3 8 0 -1.679112 1.203379 -0.763920 4 6 0 2.296723 1.190867 -0.072387 5 6 0 1.053137 0.854281 0.639669 6 6 0 0.704702 -0.585262 0.760147 7 6 0 1.623874 -1.552258 0.136445 8 6 0 2.748323 -1.164793 -0.496637 9 6 0 3.094859 0.246574 -0.606957 10 1 0 2.538135 2.251742 -0.149596 11 1 0 1.354903 -2.604507 0.226325 12 1 0 3.433193 -1.883483 -0.945272 13 1 0 4.013558 0.497489 -1.133754 14 6 0 0.273293 1.834871 1.127705 15 1 0 0.503682 2.885556 1.018733 16 1 0 -0.658877 1.664589 1.647586 17 6 0 -0.401726 -1.016927 1.392930 18 1 0 -1.081957 -0.372396 1.930887 19 1 0 -0.668554 -2.060448 1.478839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412115 0.000000 3 O 1.412873 2.603554 0.000000 4 C 4.656080 5.880275 4.035547 0.000000 5 C 3.594440 4.669631 3.091459 1.472012 0.000000 6 C 3.223116 4.056351 3.347326 2.526317 1.486004 7 C 4.091147 4.925998 4.394760 2.832150 2.523966 8 C 4.976364 6.001593 5.028107 2.435788 2.870803 9 C 5.226308 6.429337 4.871438 1.347024 2.468200 10 H 5.265047 6.530720 4.388808 1.090732 2.186562 11 H 4.363732 4.947213 4.968484 3.921877 3.496445 12 H 5.819962 6.797149 5.974719 3.391920 3.958795 13 H 6.175041 7.424401 5.748178 2.134197 3.469354 14 C 3.616352 4.580421 2.790863 2.439104 1.344578 15 H 4.369406 5.387191 3.282097 2.697686 2.138145 16 H 3.325228 4.009390 2.658751 3.452288 2.145574 17 C 2.869770 3.249036 3.348653 3.781948 2.487056 18 H 2.868987 3.048121 3.178309 4.227573 2.780396 19 H 3.268665 3.306107 4.087024 4.665857 3.487703 6 7 8 9 10 6 C 0.000000 7 C 1.472740 0.000000 8 C 2.468147 1.347334 0.000000 9 C 2.876417 2.439722 1.457469 0.000000 10 H 3.498242 3.922768 3.440541 2.130684 0.000000 11 H 2.187482 1.089794 2.130040 3.442451 5.012435 12 H 3.469654 2.133884 1.089420 2.183134 4.305150 13 H 3.963299 3.394917 2.184014 1.088339 2.494562 14 C 2.485609 3.778797 4.214527 3.673277 2.633398 15 H 3.486237 4.661272 4.872380 4.039961 2.430167 16 H 2.776459 4.224050 4.920580 4.602636 3.714229 17 C 1.345708 2.443028 3.676294 4.221621 4.659008 18 H 2.146647 3.454506 4.603456 4.926415 4.931487 19 H 2.139749 2.704719 4.047191 4.882231 5.615126 11 12 13 14 15 11 H 0.000000 12 H 2.492349 0.000000 13 H 4.305884 2.457921 0.000000 14 C 4.657299 5.301731 4.570816 0.000000 15 H 5.611887 5.931533 4.759757 1.081153 0.000000 16 H 4.929551 6.004729 5.561440 1.080840 1.799377 17 C 2.639530 4.574353 5.307760 2.942574 4.023575 18 H 3.718351 5.562576 6.009408 2.711794 3.736378 19 H 2.441141 4.767805 5.940611 4.022920 5.103802 16 17 18 19 16 H 0.000000 17 C 2.705827 0.000000 18 H 2.099657 1.080524 0.000000 19 H 3.728870 1.080516 1.795765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522377 0.6207261 0.5530245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3225901033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 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) = -0.112485473260E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001315302 0.000072232 -0.000962260 2 8 0.000044602 -0.000648713 -0.000175339 3 8 -0.001114447 0.000163716 -0.000587231 4 6 0.000421651 -0.000062861 0.000201991 5 6 0.000436314 0.000082985 0.000312693 6 6 0.000259787 0.000116560 0.000257895 7 6 -0.000014463 0.000042636 -0.000002287 8 6 -0.000076159 -0.000075259 -0.000181523 9 6 0.000147032 -0.000117539 -0.000038042 10 1 0.000051198 -0.000013226 0.000027561 11 1 -0.000014917 0.000009678 -0.000005756 12 1 -0.000030553 -0.000004773 -0.000031075 13 1 0.000008108 -0.000018104 -0.000010567 14 6 0.000656658 0.000151981 0.000511138 15 1 0.000070470 0.000005103 0.000056212 16 1 0.000057601 0.000020402 0.000050431 17 6 0.000351148 0.000226485 0.000484367 18 1 0.000039553 0.000026290 0.000045625 19 1 0.000021718 0.000022407 0.000046165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315302 RMS 0.000341047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703049 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.65432 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.124522 -0.139377 -0.742304 2 8 0 -3.234130 -0.812339 -0.186410 3 8 0 -1.694984 1.205767 -0.772154 4 6 0 2.304561 1.189894 -0.068541 5 6 0 1.061314 0.855907 0.645548 6 6 0 0.709393 -0.583023 0.765058 7 6 0 1.623608 -1.551575 0.136338 8 6 0 2.746918 -1.166312 -0.500007 9 6 0 3.097875 0.244226 -0.607762 10 1 0 2.549609 2.250088 -0.143437 11 1 0 1.351566 -2.603156 0.224878 12 1 0 3.427729 -1.886088 -0.953009 13 1 0 4.016028 0.493302 -1.136409 14 6 0 0.285738 1.837769 1.137456 15 1 0 0.519540 2.887940 1.031286 16 1 0 -0.646251 1.668979 1.658132 17 6 0 -0.395128 -1.012639 1.402141 18 1 0 -1.073633 -0.366226 1.939935 19 1 0 -0.663992 -2.055544 1.488825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411781 0.000000 3 O 1.412377 2.604769 0.000000 4 C 4.673082 5.890664 4.060995 0.000000 5 C 3.614731 4.682525 3.119208 1.472119 0.000000 6 C 3.240376 4.063158 3.368059 2.526397 1.486153 7 C 4.100584 4.924251 4.409234 2.832194 2.524171 8 C 4.984399 5.999715 5.042948 2.435888 2.871050 9 C 5.238195 6.433362 4.891123 1.346994 2.468303 10 H 5.283530 6.544611 4.416159 1.090719 2.186608 11 H 4.369078 4.940121 4.978297 3.921929 3.496617 12 H 5.824335 6.791242 5.986189 3.391969 3.959020 13 H 6.185625 7.427784 5.766797 2.134175 3.469465 14 C 3.640324 4.600562 2.822994 2.439225 1.344450 15 H 4.393328 5.409703 3.314546 2.698014 2.138100 16 H 3.349258 4.031922 2.687136 3.452277 2.145272 17 C 2.889989 3.259378 3.367271 3.781849 2.486991 18 H 2.889678 3.064002 3.195727 4.227018 2.779756 19 H 3.283715 3.310224 4.100137 4.665894 3.487742 6 7 8 9 10 6 C 0.000000 7 C 1.472810 0.000000 8 C 2.468223 1.347290 0.000000 9 C 2.876425 2.439683 1.457533 0.000000 10 H 3.498324 3.922804 3.440620 2.130651 0.000000 11 H 2.187492 1.089803 2.130020 3.442451 5.012478 12 H 3.469738 2.133876 1.089399 2.183171 4.305165 13 H 3.963317 3.394861 2.184025 1.088352 2.494529 14 C 2.485638 3.778860 4.214641 3.673320 2.633591 15 H 3.486331 4.661457 4.872683 4.040236 2.430639 16 H 2.776124 4.223752 4.920370 4.602464 3.714412 17 C 1.345516 2.442950 3.676172 4.221433 4.658935 18 H 2.146280 3.454435 4.603267 4.925940 4.930863 19 H 2.139706 2.704869 4.047282 4.882239 5.615156 11 12 13 14 15 11 H 0.000000 12 H 2.492399 0.000000 13 H 4.305869 2.457890 0.000000 14 C 4.657318 5.301816 4.570899 0.000000 15 H 5.612014 5.931806 4.760107 1.081108 0.000000 16 H 4.929161 6.004487 5.561342 1.080832 1.799408 17 C 2.639439 4.574263 5.307579 2.942527 4.023514 18 H 3.718450 5.562496 6.008937 2.710988 3.735430 19 H 2.441294 4.767960 5.940627 4.022852 5.103736 16 17 18 19 16 H 0.000000 17 C 2.705489 0.000000 18 H 2.098601 1.080482 0.000000 19 H 3.728411 1.080487 1.795857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426604 0.6173767 0.5509089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9714490878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114119930835E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001222362 0.000063470 -0.000892427 2 8 0.000060329 -0.000603311 -0.000165719 3 8 -0.001056045 0.000155564 -0.000532085 4 6 0.000392556 -0.000060919 0.000183067 5 6 0.000406806 0.000077876 0.000288528 6 6 0.000239621 0.000109744 0.000235845 7 6 -0.000017124 0.000041084 -0.000002452 8 6 -0.000069534 -0.000070514 -0.000161203 9 6 0.000139354 -0.000111930 -0.000030580 10 1 0.000047528 -0.000012789 0.000024735 11 1 -0.000014421 0.000009595 -0.000005486 12 1 -0.000028305 -0.000004293 -0.000027514 13 1 0.000007879 -0.000017218 -0.000009085 14 6 0.000615411 0.000140432 0.000472121 15 1 0.000065718 0.000004581 0.000051083 16 1 0.000054837 0.000019084 0.000047530 17 6 0.000321250 0.000213878 0.000439753 18 1 0.000037277 0.000024363 0.000042616 19 1 0.000019224 0.000021303 0.000041274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222362 RMS 0.000317393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083545 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.92360 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.133468 -0.138671 -0.749266 2 8 0 -3.233851 -0.822057 -0.188568 3 8 0 -1.711118 1.208244 -0.780175 4 6 0 2.312393 1.188881 -0.064792 5 6 0 1.069520 0.857519 0.651369 6 6 0 0.714053 -0.580756 0.769896 7 6 0 1.623280 -1.550872 0.136231 8 6 0 2.745540 -1.167847 -0.503226 9 6 0 3.100940 0.241827 -0.608487 10 1 0 2.561053 2.248374 -0.137494 11 1 0 1.348114 -2.601763 0.223410 12 1 0 3.422323 -1.888719 -0.960451 13 1 0 4.018582 0.489036 -1.138923 14 6 0 0.298244 1.840668 1.147142 15 1 0 0.535413 2.890300 1.043574 16 1 0 -0.633402 1.673417 1.668913 17 6 0 -0.388637 -1.008301 1.411162 18 1 0 -1.065242 -0.360057 1.949075 19 1 0 -0.659637 -2.050575 1.498455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411468 0.000000 3 O 1.411919 2.605924 0.000000 4 C 4.690051 5.900849 4.086660 0.000000 5 C 3.635011 4.695261 3.147106 1.472216 0.000000 6 C 3.257555 4.069745 3.388908 2.526462 1.486284 7 C 4.109936 4.922235 4.423882 2.832231 2.524355 8 C 4.992440 5.997642 5.058094 2.435982 2.871279 9 C 5.250107 6.437217 4.911145 1.346968 2.468397 10 H 5.301959 6.558282 4.443687 1.090707 2.186652 11 H 4.374281 4.932696 4.988210 3.921974 3.496770 12 H 5.828729 6.785147 5.997991 3.392015 3.959226 13 H 6.196254 7.431011 5.785795 2.134155 3.469566 14 C 3.664338 4.620598 2.855180 2.439346 1.344336 15 H 4.417223 5.432046 3.346980 2.698326 2.138058 16 H 3.373640 4.054622 2.715859 3.452278 2.145001 17 C 2.910007 3.269414 3.385851 3.781748 2.486925 18 H 2.910526 3.079907 3.213337 4.226499 2.779162 19 H 3.298455 3.313892 4.113109 4.665917 3.487772 6 7 8 9 10 6 C 0.000000 7 C 1.472872 0.000000 8 C 2.468291 1.347249 0.000000 9 C 2.876424 2.439642 1.457591 0.000000 10 H 3.498391 3.922832 3.440692 2.130621 0.000000 11 H 2.187499 1.089811 2.130003 3.442449 5.012514 12 H 3.469812 2.133871 1.089378 2.183206 4.305180 13 H 3.963326 3.394806 2.184035 1.088366 2.494498 14 C 2.485660 3.778916 4.214752 3.673368 2.633783 15 H 3.486407 4.661623 4.872968 4.040501 2.431092 16 H 2.775817 4.223478 4.920185 4.602316 3.714596 17 C 1.345341 2.442877 3.676059 4.221251 4.658856 18 H 2.145940 3.454359 4.603082 4.925491 4.930283 19 H 2.139671 2.705008 4.047365 4.882239 5.615170 11 12 13 14 15 11 H 0.000000 12 H 2.492449 0.000000 13 H 4.305855 2.457864 0.000000 14 C 4.657328 5.301900 4.570986 0.000000 15 H 5.612121 5.932064 4.760444 1.081065 0.000000 16 H 4.928798 6.004271 5.561264 1.080825 1.799439 17 C 2.639353 4.574178 5.307404 2.942471 4.023441 18 H 3.718528 5.562408 6.008490 2.710237 3.734548 19 H 2.441437 4.768104 5.940633 4.022777 5.103656 16 17 18 19 16 H 0.000000 17 C 2.705172 0.000000 18 H 2.097616 1.080446 0.000000 19 H 3.727984 1.080462 1.795947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332601 0.6140588 0.5487899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6241552752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115641273823E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001138301 0.000057516 -0.000830756 2 8 0.000074917 -0.000560323 -0.000157182 3 8 -0.000999832 0.000147615 -0.000481931 4 6 0.000364859 -0.000058964 0.000165632 5 6 0.000379102 0.000072752 0.000266636 6 6 0.000221582 0.000102771 0.000216865 7 6 -0.000018565 0.000039285 -0.000001591 8 6 -0.000063660 -0.000066085 -0.000143309 9 6 0.000131138 -0.000106336 -0.000025049 10 1 0.000044042 -0.000012322 0.000022149 11 1 -0.000013794 0.000009443 -0.000005073 12 1 -0.000026250 -0.000003842 -0.000024382 13 1 0.000007496 -0.000016329 -0.000007925 14 6 0.000576214 0.000129187 0.000436247 15 1 0.000061236 0.000004054 0.000046473 16 1 0.000052099 0.000017762 0.000044590 17 6 0.000295320 0.000201131 0.000401548 18 1 0.000035220 0.000022494 0.000039880 19 1 0.000017178 0.000020190 0.000037177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138301 RMS 0.000295785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537603 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 6.19288 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.142389 -0.137957 -0.756256 2 8 0 -3.233337 -0.831810 -0.190731 3 8 0 -1.727490 1.210809 -0.787975 4 6 0 2.320201 1.187828 -0.061145 5 6 0 1.077742 0.859109 0.657134 6 6 0 0.718690 -0.578474 0.774685 7 6 0 1.622909 -1.550158 0.136145 8 6 0 2.744186 -1.169396 -0.506304 9 6 0 3.104033 0.239381 -0.609156 10 1 0 2.572438 2.246603 -0.131774 11 1 0 1.344583 -2.600338 0.221962 12 1 0 3.416973 -1.891371 -0.967620 13 1 0 4.021184 0.484704 -1.141339 14 6 0 0.310786 1.843552 1.156753 15 1 0 0.551269 2.892623 1.055599 16 1 0 -0.620377 1.677876 1.679875 17 6 0 -0.382224 -1.003935 1.420042 18 1 0 -1.056775 -0.353910 1.958324 19 1 0 -0.655442 -2.045567 1.507806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411176 0.000000 3 O 1.411494 2.607022 0.000000 4 C 4.706973 5.910796 4.112495 0.000000 5 C 3.655278 4.707811 3.175116 1.472306 0.000000 6 C 3.274692 4.076116 3.409873 2.526514 1.486399 7 C 4.119243 4.919959 4.438706 2.832262 2.524520 8 C 5.000496 5.995359 5.073520 2.436070 2.871490 9 C 5.262031 6.440868 4.931456 1.346945 2.468483 10 H 5.320310 6.571691 4.471337 1.090695 2.186694 11 H 4.379407 4.924972 4.998244 3.922012 3.496906 12 H 5.833150 6.778853 6.010099 3.392060 3.959415 13 H 6.206902 7.434039 5.805114 2.134138 3.469659 14 C 3.688368 4.640484 2.887370 2.439466 1.344235 15 H 4.441062 5.454171 3.379350 2.698622 2.138020 16 H 3.398310 4.077407 2.744838 3.452289 2.144758 17 C 2.929910 3.279186 3.404434 3.781645 2.486858 18 H 2.931577 3.095843 3.231155 4.226012 2.778610 19 H 3.312999 3.317193 4.126000 4.665930 3.487794 6 7 8 9 10 6 C 0.000000 7 C 1.472927 0.000000 8 C 2.468351 1.347213 0.000000 9 C 2.876415 2.439601 1.457643 0.000000 10 H 3.498444 3.922853 3.440759 2.130592 0.000000 11 H 2.187504 1.089820 2.129989 3.442445 5.012543 12 H 3.469878 2.133867 1.089358 2.183239 4.305194 13 H 3.963327 3.394753 2.184042 1.088379 2.494469 14 C 2.485674 3.778965 4.214861 3.673421 2.633974 15 H 3.486468 4.661771 4.873236 4.040755 2.431526 16 H 2.775533 4.223226 4.920023 4.602191 3.714780 17 C 1.345182 2.442808 3.675953 4.221074 4.658772 18 H 2.145625 3.454281 4.602903 4.925066 4.929743 19 H 2.139641 2.705137 4.047442 4.882230 5.615171 11 12 13 14 15 11 H 0.000000 12 H 2.492497 0.000000 13 H 4.305841 2.457840 0.000000 14 C 4.657330 5.301981 4.571077 0.000000 15 H 5.612211 5.932307 4.760769 1.081024 0.000000 16 H 4.928457 6.004077 5.561205 1.080820 1.799468 17 C 2.639273 4.574098 5.307233 2.942408 4.023356 18 H 3.718590 5.562316 6.008066 2.709536 3.733724 19 H 2.441570 4.768236 5.940629 4.022696 5.103564 16 17 18 19 16 H 0.000000 17 C 2.704873 0.000000 18 H 2.096695 1.080416 0.000000 19 H 3.727581 1.080439 1.796033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240159 0.6107731 0.5466707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2807022614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117058513777E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001062215 0.000053869 -0.000776174 2 8 0.000088499 -0.000519531 -0.000149788 3 8 -0.000945647 0.000140010 -0.000435812 4 6 0.000338594 -0.000057054 0.000149660 5 6 0.000353082 0.000067580 0.000246681 6 6 0.000205511 0.000095657 0.000200648 7 6 -0.000018959 0.000037271 0.000000107 8 6 -0.000058502 -0.000061968 -0.000127599 9 6 0.000122520 -0.000100749 -0.000021124 10 1 0.000040746 -0.000011841 0.000019802 11 1 -0.000013064 0.000009223 -0.000004548 12 1 -0.000024393 -0.000003409 -0.000021639 13 1 0.000006988 -0.000015442 -0.000007029 14 6 0.000538672 0.000118330 0.000402779 15 1 0.000056971 0.000003550 0.000042263 16 1 0.000049357 0.000016453 0.000041609 17 6 0.000272946 0.000188307 0.000368987 18 1 0.000033366 0.000020679 0.000037408 19 1 0.000015528 0.000019066 0.000033769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062215 RMS 0.000275970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008070271 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 6.46216 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.151297 -0.137217 -0.763300 2 8 0 -3.232573 -0.841586 -0.192906 3 8 0 -1.744076 1.213463 -0.795540 4 6 0 2.327967 1.186736 -0.057602 5 6 0 1.085969 0.860667 0.662847 6 6 0 0.723316 -0.576194 0.779451 7 6 0 1.622512 -1.549441 0.136103 8 6 0 2.742852 -1.170959 -0.509251 9 6 0 3.107131 0.236896 -0.609790 10 1 0 2.583741 2.244778 -0.126278 11 1 0 1.341007 -2.598891 0.220574 12 1 0 3.411674 -1.894037 -0.974540 13 1 0 4.023801 0.480318 -1.143698 14 6 0 0.323335 1.846408 1.166269 15 1 0 0.567072 2.894900 1.067344 16 1 0 -0.607225 1.682332 1.690957 17 6 0 -0.375856 -0.999563 1.428836 18 1 0 -1.048218 -0.347805 1.967709 19 1 0 -0.651354 -2.040543 1.516962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410902 0.000000 3 O 1.411100 2.608068 0.000000 4 C 4.723840 5.920473 4.138453 0.000000 5 C 3.675534 4.720146 3.203203 1.472389 0.000000 6 C 3.291836 4.082276 3.430961 2.526556 1.486500 7 C 4.128551 4.917434 4.453707 2.832288 2.524670 8 C 5.008578 5.992851 5.089199 2.436153 2.871686 9 C 5.273954 6.444281 4.952009 1.346924 2.468561 10 H 5.338565 6.584799 4.499057 1.090683 2.186733 11 H 4.384522 4.916983 5.008420 3.922046 3.497026 12 H 5.837610 6.772343 6.022487 3.392103 3.959588 13 H 6.217546 7.436827 5.824699 2.134123 3.469745 14 C 3.712385 4.660166 2.919503 2.439585 1.344146 15 H 4.464809 5.476026 3.411594 2.698904 2.137984 16 H 3.423199 4.100190 2.773975 3.452308 2.144539 17 C 2.949796 3.288744 3.423064 3.781542 2.486791 18 H 2.952887 3.111830 3.249204 4.225557 2.778097 19 H 3.327473 3.320217 4.138872 4.665933 3.487810 6 7 8 9 10 6 C 0.000000 7 C 1.472976 0.000000 8 C 2.468405 1.347179 0.000000 9 C 2.876400 2.439559 1.457691 0.000000 10 H 3.498486 3.922869 3.440820 2.130566 0.000000 11 H 2.187508 1.089828 2.129977 3.442439 5.012566 12 H 3.469937 2.133864 1.089339 2.183269 4.305208 13 H 3.963321 3.394701 2.184049 1.088391 2.494441 14 C 2.485681 3.779007 4.214965 3.673478 2.634162 15 H 3.486515 4.661902 4.873488 4.040999 2.431943 16 H 2.775270 4.222991 4.919878 4.602083 3.714963 17 C 1.345036 2.442744 3.675853 4.220904 4.658685 18 H 2.145333 3.454202 4.602730 4.924663 4.929239 19 H 2.139616 2.705257 4.047511 4.882214 5.615162 11 12 13 14 15 11 H 0.000000 12 H 2.492544 0.000000 13 H 4.305827 2.457819 0.000000 14 C 4.657325 5.302059 4.571170 0.000000 15 H 5.612285 5.932536 4.761081 1.080986 0.000000 16 H 4.928134 6.003903 5.561161 1.080815 1.799497 17 C 2.639198 4.574023 5.307067 2.942339 4.023262 18 H 3.718638 5.562221 6.007663 2.708881 3.732956 19 H 2.441695 4.768358 5.940616 4.022610 5.103461 16 17 18 19 16 H 0.000000 17 C 2.704589 0.000000 18 H 2.095835 1.080390 0.000000 19 H 3.727200 1.080418 1.796117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149067 0.6075198 0.5445537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9410559334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118379552425E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-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 16 -0.000993267 0.000052120 -0.000727731 2 8 0.000101145 -0.000480786 -0.000143551 3 8 -0.000893445 0.000132846 -0.000393000 4 6 0.000313746 -0.000055217 0.000135048 5 6 0.000328622 0.000062369 0.000228356 6 6 0.000191200 0.000088417 0.000186846 7 6 -0.000018490 0.000035067 0.000002418 8 6 -0.000053982 -0.000058146 -0.000113821 9 6 0.000113677 -0.000095213 -0.000018441 10 1 0.000037641 -0.000011361 0.000017681 11 1 -0.000012256 0.000008938 -0.000003941 12 1 -0.000022721 -0.000002990 -0.000019234 13 1 0.000006390 -0.000014558 -0.000006341 14 6 0.000502524 0.000107939 0.000371184 15 1 0.000052884 0.000003084 0.000038365 16 1 0.000046600 0.000015172 0.000038607 17 6 0.000253791 0.000175472 0.000341381 18 1 0.000031716 0.000018920 0.000035213 19 1 0.000014226 0.000017927 0.000030961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993267 RMS 0.000257745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008694153 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 6.73144 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.160200 -0.136430 -0.770420 2 8 0 -3.231547 -0.851373 -0.195104 3 8 0 -1.760851 1.216212 -0.802850 4 6 0 2.335676 1.185604 -0.054166 5 6 0 1.094188 0.862184 0.668509 6 6 0 0.727946 -0.573929 0.784224 7 6 0 1.622106 -1.548729 0.136125 8 6 0 2.741534 -1.172534 -0.512079 9 6 0 3.110216 0.234375 -0.610410 10 1 0 2.594939 2.242902 -0.121004 11 1 0 1.337423 -2.597435 0.219283 12 1 0 3.406420 -1.896714 -0.981237 13 1 0 4.026401 0.475890 -1.146036 14 6 0 0.335855 1.849222 1.175663 15 1 0 0.582777 2.897122 1.078785 16 1 0 -0.594000 1.686764 1.702091 17 6 0 -0.369495 -0.995211 1.437604 18 1 0 -1.039547 -0.341766 1.977268 19 1 0 -0.647313 -2.035531 1.526010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410644 0.000000 3 O 1.410734 2.609063 0.000000 4 C 4.740643 5.929849 4.164492 0.000000 5 C 3.695780 4.732239 3.231328 1.472464 0.000000 6 C 3.309035 4.088232 3.452176 2.526588 1.486588 7 C 4.137904 4.914668 4.468889 2.832309 2.524804 8 C 5.016697 5.990101 5.105108 2.436231 2.871866 9 C 5.285866 6.447424 4.972759 1.346907 2.468633 10 H 5.356707 6.597572 4.526800 1.090671 2.186770 11 H 4.389695 4.908760 5.018761 3.922075 3.497132 12 H 5.842115 6.765600 6.035132 3.392144 3.959747 13 H 6.228166 7.439335 5.844496 2.134110 3.469823 14 C 3.736354 4.679591 2.951507 2.439703 1.344067 15 H 4.488421 5.497552 3.443633 2.699171 2.137952 16 H 3.448235 4.122880 2.803157 3.452333 2.144342 17 C 2.969764 3.298145 3.441787 3.781439 2.486723 18 H 2.974527 3.127900 3.267511 4.225128 2.777619 19 H 3.342006 3.323060 4.151794 4.665929 3.487820 6 7 8 9 10 6 C 0.000000 7 C 1.473020 0.000000 8 C 2.468453 1.347149 0.000000 9 C 2.876381 2.439517 1.457734 0.000000 10 H 3.498519 3.922880 3.440877 2.130542 0.000000 11 H 2.187509 1.089837 2.129967 3.442431 5.012585 12 H 3.469990 2.133862 1.089321 2.183297 4.305220 13 H 3.963310 3.394651 2.184053 1.088403 2.494415 14 C 2.485683 3.779041 4.215065 3.673536 2.634348 15 H 3.486551 4.662017 4.873723 4.041231 2.432343 16 H 2.775024 4.222771 4.919748 4.601990 3.715144 17 C 1.344902 2.442684 3.675759 4.220738 4.658595 18 H 2.145061 3.454123 4.602564 4.924281 4.928766 19 H 2.139595 2.705368 4.047573 4.882191 5.615144 11 12 13 14 15 11 H 0.000000 12 H 2.492591 0.000000 13 H 4.305813 2.457801 0.000000 14 C 4.657312 5.302133 4.571264 0.000000 15 H 5.612343 5.932749 4.761380 1.080949 0.000000 16 H 4.927827 6.003743 5.561129 1.080810 1.799523 17 C 2.639128 4.573951 5.306904 2.942266 4.023162 18 H 3.718674 5.562125 6.007280 2.708270 3.732238 19 H 2.441812 4.768470 5.940595 4.022520 5.103352 16 17 18 19 16 H 0.000000 17 C 2.704320 0.000000 18 H 2.095034 1.080369 0.000000 19 H 3.726839 1.080400 1.796197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059120 0.6042991 0.5424413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6051591863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119611448509E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-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 16 -0.000930806 0.000051942 -0.000684556 2 8 0.000112949 -0.000443989 -0.000138474 3 8 -0.000843236 0.000126182 -0.000352982 4 6 0.000290306 -0.000053471 0.000121707 5 6 0.000305623 0.000057116 0.000211405 6 6 0.000178453 0.000081091 0.000175114 7 6 -0.000017338 0.000032701 0.000005162 8 6 -0.000050011 -0.000054617 -0.000101739 9 6 0.000104795 -0.000089763 -0.000016702 10 1 0.000034718 -0.000010886 0.000015770 11 1 -0.000011401 0.000008597 -0.000003282 12 1 -0.000021219 -0.000002584 -0.000017121 13 1 0.000005737 -0.000013686 -0.000005812 14 6 0.000467598 0.000098077 0.000341083 15 1 0.000048958 0.000002669 0.000034724 16 1 0.000043820 0.000013938 0.000035600 17 6 0.000237565 0.000162691 0.000318148 18 1 0.000030256 0.000017219 0.000033276 19 1 0.000013234 0.000016772 0.000028677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930806 RMS 0.000240956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009417234 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.00073 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.169112 -0.135576 -0.777640 2 8 0 -3.230244 -0.861163 -0.197336 3 8 0 -1.777796 1.219061 -0.809880 4 6 0 2.343313 1.184432 -0.050837 5 6 0 1.102387 0.863652 0.674119 6 6 0 0.732594 -0.571696 0.789029 7 6 0 1.621708 -1.548033 0.136230 8 6 0 2.740229 -1.174123 -0.514797 9 6 0 3.113269 0.231823 -0.611032 10 1 0 2.606013 2.240976 -0.115947 11 1 0 1.333861 -2.595983 0.218122 12 1 0 3.401204 -1.899395 -0.987737 13 1 0 4.028957 0.471432 -1.148385 14 6 0 0.348311 1.851981 1.184903 15 1 0 0.598336 2.899280 1.089883 16 1 0 -0.580761 1.691151 1.713200 17 6 0 -0.363101 -0.990904 1.446407 18 1 0 -1.030733 -0.335817 1.987043 19 1 0 -0.643257 -2.030560 1.535042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410400 0.000000 3 O 1.410393 2.610009 0.000000 4 C 4.757378 5.938893 4.190571 0.000000 5 C 3.716015 4.744060 3.259451 1.472534 0.000000 6 C 3.326342 4.093995 3.473525 2.526613 1.486665 7 C 4.147350 4.911669 4.484257 2.832326 2.524924 8 C 5.024868 5.987092 5.121225 2.436305 2.872033 9 C 5.297763 6.450265 4.993666 1.346891 2.468698 10 H 5.374724 6.609976 4.554518 1.090659 2.186805 11 H 4.394994 4.900333 5.029290 3.922100 3.497226 12 H 5.846676 6.758606 6.048011 3.392183 3.959893 13 H 6.238748 7.441525 5.864462 2.134098 3.469894 14 C 3.760236 4.698700 2.983299 2.439817 1.343997 15 H 4.511846 5.518684 3.475375 2.699424 2.137922 16 H 3.473338 4.145384 2.832260 3.452362 2.144163 17 C 2.989924 3.307451 3.460656 3.781336 2.486657 18 H 2.996577 3.144097 3.286111 4.224725 2.777175 19 H 3.356739 3.325827 4.164838 4.665917 3.487825 6 7 8 9 10 6 C 0.000000 7 C 1.473060 0.000000 8 C 2.468497 1.347121 0.000000 9 C 2.876357 2.439476 1.457774 0.000000 10 H 3.498543 3.922887 3.440930 2.130520 0.000000 11 H 2.187509 1.089845 2.129959 3.442423 5.012599 12 H 3.470038 2.133861 1.089302 2.183324 4.305231 13 H 3.963293 3.394602 2.184057 1.088414 2.494390 14 C 2.485679 3.779068 4.215158 3.673594 2.634530 15 H 3.486576 4.662117 4.873943 4.041452 2.432727 16 H 2.774792 4.222561 4.919629 4.601908 3.715323 17 C 1.344779 2.442627 3.675670 4.220577 4.658502 18 H 2.144808 3.454045 4.602404 4.923918 4.928322 19 H 2.139576 2.705471 4.047629 4.882161 5.615117 11 12 13 14 15 11 H 0.000000 12 H 2.492636 0.000000 13 H 4.305800 2.457784 0.000000 14 C 4.657291 5.302202 4.571357 0.000000 15 H 5.612386 5.932947 4.761665 1.080914 0.000000 16 H 4.927531 6.003594 5.561105 1.080805 1.799547 17 C 2.639062 4.573883 5.306745 2.942191 4.023058 18 H 3.718702 5.562029 6.006915 2.707702 3.731570 19 H 2.441921 4.768572 5.940566 4.022429 5.103238 16 17 18 19 16 H 0.000000 17 C 2.704066 0.000000 18 H 2.094293 1.080352 0.000000 19 H 3.726497 1.080384 1.796274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970121 0.6011111 0.5403353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2729450671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120760655983E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000874271 0.000053014 -0.000645888 2 8 0.000123997 -0.000409057 -0.000134543 3 8 -0.000795113 0.000120067 -0.000315427 4 6 0.000268248 -0.000051827 0.000109532 5 6 0.000283993 0.000051843 0.000195588 6 6 0.000167088 0.000073710 0.000165163 7 6 -0.000015672 0.000030210 0.000008148 8 6 -0.000046495 -0.000051374 -0.000091113 9 6 0.000096054 -0.000084458 -0.000015615 10 1 0.000031978 -0.000010422 0.000014050 11 1 -0.000010522 0.000008208 -0.000002605 12 1 -0.000019870 -0.000002191 -0.000015263 13 1 0.000005056 -0.000012833 -0.000005397 14 6 0.000433821 0.000088807 0.000312269 15 1 0.000045174 0.000002317 0.000031290 16 1 0.000041028 0.000012759 0.000032624 17 6 0.000224000 0.000150048 0.000298742 18 1 0.000028990 0.000015577 0.000031594 19 1 0.000012515 0.000015601 0.000026851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874271 RMS 0.000225485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010252188 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.27001 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.178044 -0.134634 -0.784982 2 8 0 -3.228650 -0.870945 -0.199617 3 8 0 -1.794888 1.222018 -0.816601 4 6 0 2.350865 1.183216 -0.047616 5 6 0 1.110553 0.865059 0.679672 6 6 0 0.737275 -0.569511 0.793895 7 6 0 1.621335 -1.547363 0.136434 8 6 0 2.738935 -1.175727 -0.517416 9 6 0 3.116277 0.229243 -0.611670 10 1 0 2.616944 2.239001 -0.111106 11 1 0 1.330354 -2.594549 0.217119 12 1 0 3.396021 -1.902078 -0.994063 13 1 0 4.031448 0.466952 -1.150765 14 6 0 0.360660 1.854675 1.193947 15 1 0 0.613690 2.901366 1.100589 16 1 0 -0.567569 1.695475 1.724208 17 6 0 -0.356630 -0.986668 1.455312 18 1 0 -1.021742 -0.329986 1.997089 19 1 0 -0.639119 -2.025660 1.544153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410170 0.000000 3 O 1.410075 2.610908 0.000000 4 C 4.774040 5.947577 4.216647 0.000000 5 C 3.736237 4.755580 3.287527 1.472598 0.000000 6 C 3.343809 4.099572 3.495013 2.526631 1.486733 7 C 4.156933 4.908444 4.499813 2.832340 2.525032 8 C 5.033106 5.983809 5.137533 2.436375 2.872187 9 C 5.309640 6.452775 5.014692 1.346877 2.468756 10 H 5.392603 6.621977 4.582165 1.090647 2.186838 11 H 4.400483 4.891727 5.040029 3.922122 3.497307 12 H 5.851306 6.751344 6.061106 3.392219 3.960025 13 H 6.249279 7.443364 5.884554 2.134088 3.469959 14 C 3.783983 4.717433 3.014788 2.439928 1.343934 15 H 4.535025 5.539355 3.506718 2.699665 2.137894 16 H 3.498423 4.167610 2.861150 3.452394 2.144000 17 C 3.010387 3.316727 3.479722 3.781232 2.486591 18 H 3.019125 3.160474 3.305044 4.224343 2.776761 19 H 3.371816 3.328629 4.178082 4.665899 3.487826 6 7 8 9 10 6 C 0.000000 7 C 1.473095 0.000000 8 C 2.468537 1.347095 0.000000 9 C 2.876329 2.439434 1.457810 0.000000 10 H 3.498560 3.922890 3.440978 2.130499 0.000000 11 H 2.187508 1.089853 2.129953 3.442414 5.012609 12 H 3.470080 2.133860 1.089284 2.183348 4.305242 13 H 3.963273 3.394553 2.184059 1.088424 2.494367 14 C 2.485671 3.779087 4.215245 3.673651 2.634708 15 H 3.486592 4.662202 4.874145 4.041660 2.433096 16 H 2.774574 4.222360 4.919517 4.601835 3.715497 17 C 1.344664 2.442573 3.675585 4.220419 4.658406 18 H 2.144572 3.453968 4.602250 4.923572 4.927902 19 H 2.139560 2.705566 4.047678 4.882126 5.615083 11 12 13 14 15 11 H 0.000000 12 H 2.492681 0.000000 13 H 4.305787 2.457768 0.000000 14 C 4.657263 5.302263 4.571448 0.000000 15 H 5.612416 5.933128 4.761936 1.080880 0.000000 16 H 4.927244 6.003451 5.561087 1.080800 1.799568 17 C 2.638999 4.573817 5.306588 2.942116 4.022954 18 H 3.718722 5.561933 6.006565 2.707178 3.730950 19 H 2.442023 4.768665 5.940529 4.022337 5.103123 16 17 18 19 16 H 0.000000 17 C 2.703829 0.000000 18 H 2.093616 1.080337 0.000000 19 H 3.726175 1.080368 1.796347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881893 0.5979558 0.5382378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9443477028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 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) = -0.121833223188E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000823183 0.000055078 -0.000611049 2 8 0.000134361 -0.000375946 -0.000131726 3 8 -0.000749208 0.000114514 -0.000280162 4 6 0.000247558 -0.000050281 0.000098444 5 6 0.000263683 0.000046582 0.000180765 6 6 0.000156926 0.000066312 0.000156738 7 6 -0.000013639 0.000027625 0.000011228 8 6 -0.000043351 -0.000048414 -0.000081746 9 6 0.000087602 -0.000079354 -0.000014979 10 1 0.000029413 -0.000009968 0.000012504 11 1 -0.000009641 0.000007780 -0.000001933 12 1 -0.000018657 -0.000001814 -0.000013622 13 1 0.000004380 -0.000012006 -0.000005059 14 6 0.000401173 0.000080167 0.000284605 15 1 0.000041535 0.000002031 0.000028043 16 1 0.000038238 0.000011648 0.000029709 17 6 0.000212857 0.000137633 0.000282675 18 1 0.000027914 0.000013994 0.000030146 19 1 0.000012038 0.000014419 0.000025418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823183 RMS 0.000211252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011208429 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.53929 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.187008 -0.133580 -0.792466 2 8 0 -3.226752 -0.880712 -0.201964 3 8 0 -1.812107 1.225092 -0.822982 4 6 0 2.358317 1.181956 -0.044504 5 6 0 1.118668 0.866397 0.685161 6 6 0 0.742003 -0.567391 0.798845 7 6 0 1.621001 -1.546729 0.136753 8 6 0 2.737652 -1.177346 -0.519942 9 6 0 3.119226 0.226638 -0.612333 10 1 0 2.627713 2.236977 -0.106475 11 1 0 1.326928 -2.593146 0.216297 12 1 0 3.390868 -1.904758 -1.000236 13 1 0 4.033854 0.462461 -1.153194 14 6 0 0.372858 1.857292 1.202751 15 1 0 0.628780 2.903375 1.110847 16 1 0 -0.554487 1.699719 1.735030 17 6 0 -0.350037 -0.982531 1.464383 18 1 0 -1.012533 -0.324302 2.007462 19 1 0 -0.634828 -2.020861 1.553437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409952 0.000000 3 O 1.409778 2.611761 0.000000 4 C 4.790622 5.955870 4.242679 0.000000 5 C 3.756438 4.766765 3.315508 1.472657 0.000000 6 C 3.361483 4.104974 3.516646 2.526643 1.486791 7 C 4.166697 4.904999 4.515563 2.832351 2.525127 8 C 5.041427 5.980235 5.154013 2.436441 2.872328 9 C 5.321497 6.454926 5.035805 1.346865 2.468809 10 H 5.410329 6.633540 4.609695 1.090634 2.186869 11 H 4.406224 4.882968 5.050998 3.922140 3.497377 12 H 5.856017 6.743797 6.074399 3.392254 3.960146 13 H 6.259754 7.444821 5.904736 2.134078 3.470018 14 C 3.807542 4.735724 3.045873 2.440036 1.343877 15 H 4.557889 5.559488 3.537549 2.699892 2.137868 16 H 3.523400 4.189459 2.889689 3.452427 2.143851 17 C 3.031261 3.326044 3.499041 3.781129 2.486527 18 H 3.042262 3.177093 3.324357 4.223981 2.776376 19 H 3.387381 3.331583 4.191607 4.665874 3.487823 6 7 8 9 10 6 C 0.000000 7 C 1.473127 0.000000 8 C 2.468574 1.347071 0.000000 9 C 2.876299 2.439393 1.457843 0.000000 10 H 3.498569 3.922890 3.441024 2.130479 0.000000 11 H 2.187506 1.089860 2.129948 3.442404 5.012616 12 H 3.470119 2.133860 1.089267 2.183370 4.305251 13 H 3.963248 3.394506 2.184060 1.088433 2.494346 14 C 2.485659 3.779097 4.215323 3.673705 2.634882 15 H 3.486601 4.662273 4.874330 4.041855 2.433452 16 H 2.774368 4.222163 4.919408 4.601766 3.715668 17 C 1.344558 2.442522 3.675503 4.220264 4.658307 18 H 2.144352 3.453894 4.602102 4.923241 4.927502 19 H 2.139544 2.705653 4.047720 4.882083 5.615040 11 12 13 14 15 11 H 0.000000 12 H 2.492725 0.000000 13 H 4.305775 2.457754 0.000000 14 C 4.657225 5.302316 4.571534 0.000000 15 H 5.612431 5.933291 4.762192 1.080848 0.000000 16 H 4.926963 6.003312 5.561072 1.080796 1.799587 17 C 2.638941 4.573753 5.306432 2.942045 4.022852 18 H 3.718737 5.561837 6.006228 2.706699 3.730379 19 H 2.442118 4.768747 5.940483 4.022249 5.103009 16 17 18 19 16 H 0.000000 17 C 2.703612 0.000000 18 H 2.093009 1.080325 0.000000 19 H 3.725875 1.080354 1.796417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794278 0.5948337 0.5361503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6193170556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122834940831E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000777112 0.000057899 -0.000579450 2 8 0.000144109 -0.000344617 -0.000129968 3 8 -0.000705682 0.000109508 -0.000247128 4 6 0.000228223 -0.000048832 0.000088361 5 6 0.000244632 0.000041370 0.000166803 6 6 0.000147801 0.000058957 0.000149634 7 6 -0.000011350 0.000024972 0.000014277 8 6 -0.000040519 -0.000045743 -0.000073460 9 6 0.000079562 -0.000074496 -0.000014613 10 1 0.000027024 -0.000009526 0.000011123 11 1 -0.000008779 0.000007326 -0.000001291 12 1 -0.000017564 -0.000001455 -0.000012173 13 1 0.000003731 -0.000011214 -0.000004767 14 6 0.000369711 0.000072183 0.000258085 15 1 0.000038040 0.000001816 0.000024966 16 1 0.000035472 0.000010609 0.000026888 17 6 0.000203915 0.000125532 0.000269484 18 1 0.000027018 0.000012476 0.000028904 19 1 0.000011769 0.000013235 0.000024326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777112 RMS 0.000198193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012299143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.80856 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.196013 -0.132394 -0.800107 2 8 0 -3.224535 -0.890451 -0.204394 3 8 0 -1.829432 1.228295 -0.828993 4 6 0 2.365655 1.180650 -0.041504 5 6 0 1.126715 0.867655 0.690576 6 6 0 0.746793 -0.565354 0.803903 7 6 0 1.620721 -1.546142 0.137198 8 6 0 2.736378 -1.178983 -0.522382 9 6 0 3.122106 0.224011 -0.613029 10 1 0 2.638298 2.234907 -0.102054 11 1 0 1.323608 -2.591789 0.215673 12 1 0 3.385742 -1.907432 -1.006274 13 1 0 4.036164 0.457969 -1.155679 14 6 0 0.384855 1.859823 1.211264 15 1 0 0.643538 2.905301 1.120593 16 1 0 -0.541583 1.703866 1.745587 17 6 0 -0.343277 -0.978522 1.473685 18 1 0 -1.003066 -0.318796 2.018221 19 1 0 -0.630314 -2.016199 1.562989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409746 0.000000 3 O 1.409500 2.612570 0.000000 4 C 4.807118 5.963743 4.268626 0.000000 5 C 3.776606 4.777582 3.343345 1.472712 0.000000 6 C 3.379409 4.110207 3.538426 2.526650 1.486842 7 C 4.176683 4.901338 4.531509 2.832360 2.525210 8 C 5.049847 5.976358 5.170649 2.436503 2.872457 9 C 5.333330 6.456692 5.056971 1.346854 2.468856 10 H 5.427887 6.644633 4.637059 1.090622 2.186898 11 H 4.412274 4.874075 5.062216 3.922156 3.497436 12 H 5.860823 6.735950 6.087877 3.392287 3.960253 13 H 6.270166 7.445867 5.924976 2.134070 3.470071 14 C 3.830851 4.753503 3.076449 2.440138 1.343827 15 H 4.580363 5.579007 3.567747 2.700107 2.137844 16 H 3.548175 4.210836 2.917736 3.452460 2.143715 17 C 3.052654 3.335470 3.518668 3.781023 2.486465 18 H 3.066079 3.194015 3.344098 4.223635 2.776018 19 H 3.403580 3.334806 4.205496 4.665841 3.487817 6 7 8 9 10 6 C 0.000000 7 C 1.473157 0.000000 8 C 2.468607 1.347050 0.000000 9 C 2.876266 2.439353 1.457873 0.000000 10 H 3.498572 3.922886 3.441066 2.130462 0.000000 11 H 2.187503 1.089868 2.129945 3.442394 5.012620 12 H 3.470153 2.133860 1.089249 2.183390 4.305259 13 H 3.963220 3.394460 2.184060 1.088442 2.494326 14 C 2.485644 3.779098 4.215392 3.673754 2.635052 15 H 3.486603 4.662328 4.874497 4.042037 2.433796 16 H 2.774174 4.221969 4.919301 4.601701 3.715834 17 C 1.344458 2.442473 3.675424 4.220111 4.658204 18 H 2.144147 3.453821 4.601959 4.922922 4.927118 19 H 2.139529 2.705732 4.047754 4.882033 5.614988 11 12 13 14 15 11 H 0.000000 12 H 2.492769 0.000000 13 H 4.305763 2.457741 0.000000 14 C 4.657178 5.302359 4.571616 0.000000 15 H 5.612431 5.933435 4.762433 1.080816 0.000000 16 H 4.926685 6.003173 5.561058 1.080791 1.799603 17 C 2.638888 4.573691 5.306276 2.941979 4.022755 18 H 3.718748 5.561741 6.005901 2.706267 3.729858 19 H 2.442207 4.768820 5.940427 4.022166 5.102898 16 17 18 19 16 H 0.000000 17 C 2.703417 0.000000 18 H 2.092477 1.080315 0.000000 19 H 3.725600 1.080342 1.796484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707143 0.5917455 0.5340748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2978349567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123771435255E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000735588 0.000061289 -0.000550547 2 8 0.000153267 -0.000315063 -0.000129216 3 8 -0.000664725 0.000105010 -0.000216335 4 6 0.000210215 -0.000047476 0.000079198 5 6 0.000226827 0.000036227 0.000153682 6 6 0.000139595 0.000051680 0.000143654 7 6 -0.000008949 0.000022305 0.000017202 8 6 -0.000037941 -0.000043348 -0.000066106 9 6 0.000072043 -0.000069926 -0.000014380 10 1 0.000024800 -0.000009093 0.000009882 11 1 -0.000007942 0.000006856 -0.000000682 12 1 -0.000016576 -0.000001118 -0.000010891 13 1 0.000003118 -0.000010460 -0.000004514 14 6 0.000339499 0.000064872 0.000232722 15 1 0.000034701 0.000001666 0.000022060 16 1 0.000032752 0.000009649 0.000024186 17 6 0.000196923 0.000113853 0.000258720 18 1 0.000026297 0.000011022 0.000027845 19 1 0.000011683 0.000012054 0.000023519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735588 RMS 0.000186258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013523565 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.07783 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.205065 -0.131054 -0.807916 2 8 0 -3.221986 -0.900154 -0.206928 3 8 0 -1.846843 1.231635 -0.834605 4 6 0 2.372864 1.179296 -0.038617 5 6 0 1.134675 0.868825 0.695903 6 6 0 0.751657 -0.563417 0.809086 7 6 0 1.620507 -1.545614 0.137778 8 6 0 2.735116 -1.180639 -0.524740 9 6 0 3.124908 0.221365 -0.613760 10 1 0 2.648679 2.232790 -0.097839 11 1 0 1.320417 -2.590492 0.215260 12 1 0 3.380645 -1.910096 -1.012191 13 1 0 4.038367 0.453483 -1.158222 14 6 0 0.396599 1.862256 1.219436 15 1 0 0.657893 2.907139 1.129763 16 1 0 -0.528922 1.707902 1.755795 17 6 0 -0.336304 -0.974670 1.483277 18 1 0 -0.993298 -0.313500 2.029422 19 1 0 -0.625506 -2.011705 1.572895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409549 0.000000 3 O 1.409240 2.613335 0.000000 4 C 4.823513 5.971164 4.294446 0.000000 5 C 3.796721 4.787994 3.370984 1.472762 0.000000 6 C 3.397622 4.115278 3.560355 2.526651 1.486886 7 C 4.186923 4.897467 4.547654 2.832366 2.525283 8 C 5.058380 5.972164 5.187430 2.436562 2.872574 9 C 5.345139 6.458049 5.078162 1.346845 2.468897 10 H 5.445255 6.655220 4.664210 1.090610 2.186925 11 H 4.418682 4.865071 5.073698 3.922169 3.497484 12 H 5.865738 6.727791 6.101527 3.392317 3.960349 13 H 6.280513 7.446477 5.945245 2.134062 3.470118 14 C 3.853842 4.770701 3.106413 2.440237 1.343781 15 H 4.602364 5.597829 3.597188 2.700311 2.137822 16 H 3.572650 4.231646 2.945151 3.452492 2.143589 17 C 3.074658 3.345073 3.538656 3.780916 2.486404 18 H 3.090656 3.211305 3.364318 4.223302 2.775686 19 H 3.420543 3.338417 4.219831 4.665800 3.487808 6 7 8 9 10 6 C 0.000000 7 C 1.473183 0.000000 8 C 2.468637 1.347030 0.000000 9 C 2.876230 2.439313 1.457902 0.000000 10 H 3.498569 3.922880 3.441106 2.130445 0.000000 11 H 2.187499 1.089875 2.129944 3.442384 5.012620 12 H 3.470184 2.133860 1.089231 2.183409 4.305266 13 H 3.963187 3.394414 2.184059 1.088450 2.494309 14 C 2.485627 3.779090 4.215450 3.673799 2.635218 15 H 3.486601 4.662368 4.874645 4.042205 2.434129 16 H 2.773991 4.221776 4.919192 4.601636 3.715995 17 C 1.344366 2.442428 3.675347 4.219959 4.658095 18 H 2.143955 3.453752 4.601819 4.922612 4.926747 19 H 2.139514 2.705804 4.047780 4.881974 5.614925 11 12 13 14 15 11 H 0.000000 12 H 2.492813 0.000000 13 H 4.305751 2.457728 0.000000 14 C 4.657122 5.302389 4.571692 0.000000 15 H 5.612416 5.933557 4.762658 1.080785 0.000000 16 H 4.926408 6.003030 5.561042 1.080785 1.799616 17 C 2.638839 4.573630 5.306117 2.941923 4.022667 18 H 3.718757 5.561646 6.005580 2.705884 3.729388 19 H 2.442291 4.768882 5.940359 4.022091 5.102795 16 17 18 19 16 H 0.000000 17 C 2.703250 0.000000 18 H 2.092028 1.080306 0.000000 19 H 3.725353 1.080329 1.796549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620392 0.5886926 0.5320131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9799245705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124648202482E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000698222 0.000065069 -0.000523880 2 8 0.000161888 -0.000287251 -0.000129354 3 8 -0.000626444 0.000100938 -0.000187835 4 6 0.000193527 -0.000046198 0.000070938 5 6 0.000210217 0.000031222 0.000141313 6 6 0.000132127 0.000044570 0.000138645 7 6 -0.000006490 0.000019642 0.000019958 8 6 -0.000035584 -0.000041231 -0.000059563 9 6 0.000065079 -0.000065683 -0.000014231 10 1 0.000022749 -0.000008673 0.000008780 11 1 -0.000007148 0.000006375 -0.000000122 12 1 -0.000015685 -0.000000808 -0.000009752 13 1 0.000002562 -0.000009753 -0.000004278 14 6 0.000310660 0.000058215 0.000208613 15 1 0.000031525 0.000001574 0.000019319 16 1 0.000030098 0.000008766 0.000021623 17 6 0.000191658 0.000102690 0.000249957 18 1 0.000025739 0.000009640 0.000026933 19 1 0.000011742 0.000010895 0.000022935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698222 RMS 0.000175397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 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 81 Maximum DWI gradient std dev = 0.014890558 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.34710 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.214170 -0.129541 -0.815895 2 8 0 -3.219094 -0.909807 -0.209582 3 8 0 -1.864319 1.235122 -0.839794 4 6 0 2.379929 1.177893 -0.035846 5 6 0 1.142526 0.869896 0.701130 6 6 0 0.756604 -0.561597 0.814411 7 6 0 1.620372 -1.545156 0.138500 8 6 0 2.733868 -1.182316 -0.527018 9 6 0 3.127625 0.218702 -0.614527 10 1 0 2.658836 2.230627 -0.093831 11 1 0 1.317375 -2.589269 0.215068 12 1 0 3.375578 -1.912748 -1.017998 13 1 0 4.040456 0.449011 -1.160821 14 6 0 0.408041 1.864584 1.227214 15 1 0 0.671777 2.908887 1.138292 16 1 0 -0.516573 1.711811 1.765578 17 6 0 -0.329078 -0.971003 1.493211 18 1 0 -0.983190 -0.308444 2.041118 19 1 0 -0.620340 -2.007414 1.583234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409363 0.000000 3 O 1.408996 2.614058 0.000000 4 C 4.839793 5.978104 4.320098 0.000000 5 C 3.816759 4.797965 3.398375 1.472808 0.000000 6 C 3.416148 4.120193 3.582433 2.526647 1.486923 7 C 4.197445 4.893390 4.563997 2.832369 2.525344 8 C 5.067036 5.967644 5.204340 2.436618 2.872680 9 C 5.356920 6.458975 5.099349 1.346837 2.468932 10 H 5.462413 6.665268 4.691101 1.090597 2.186950 11 H 4.425490 4.855974 5.085458 3.922179 3.497521 12 H 5.870771 6.719310 6.115338 3.392345 3.960434 13 H 6.290790 7.446631 5.965517 2.134054 3.470159 14 C 3.876444 4.787247 3.135660 2.440330 1.343740 15 H 4.623805 5.615876 3.625754 2.700504 2.137802 16 H 3.596723 4.251795 2.971803 3.452524 2.143473 17 C 3.097353 3.354913 3.559053 3.780805 2.486346 18 H 3.116061 3.229018 3.385060 4.222978 2.775377 19 H 3.438389 3.342522 4.234688 4.665749 3.487796 6 7 8 9 10 6 C 0.000000 7 C 1.473207 0.000000 8 C 2.468663 1.347012 0.000000 9 C 2.876191 2.439274 1.457928 0.000000 10 H 3.498558 3.922872 3.441142 2.130430 0.000000 11 H 2.187495 1.089882 2.129944 3.442374 5.012618 12 H 3.470211 2.133861 1.089213 2.183426 4.305272 13 H 3.963150 3.394370 2.184057 1.088458 2.494293 14 C 2.485610 3.779070 4.215495 3.673837 2.635380 15 H 3.486595 4.662393 4.874773 4.042358 2.434454 16 H 2.773820 4.221581 4.919078 4.601571 3.716153 17 C 1.344279 2.442386 3.675271 4.219805 4.657979 18 H 2.143776 3.453685 4.601683 4.922309 4.926382 19 H 2.139498 2.705869 4.047797 4.881904 5.614850 11 12 13 14 15 11 H 0.000000 12 H 2.492856 0.000000 13 H 4.305739 2.457716 0.000000 14 C 4.657053 5.302405 4.571762 0.000000 15 H 5.612384 5.933657 4.762867 1.080755 0.000000 16 H 4.926128 6.002880 5.561024 1.080780 1.799626 17 C 2.638796 4.573569 5.305955 2.941879 4.022588 18 H 3.718766 5.561550 6.005262 2.705552 3.728971 19 H 2.442371 4.768934 5.940277 4.022026 5.102701 16 17 18 19 16 H 0.000000 17 C 2.703114 0.000000 18 H 2.091670 1.080300 0.000000 19 H 3.725138 1.080318 1.796613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6533964 0.5856769 0.5299676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6656706084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125470586003E-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=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000664457 0.000069050 -0.000498977 2 8 0.000169940 -0.000261173 -0.000130292 3 8 -0.000590977 0.000097247 -0.000161678 4 6 0.000178107 -0.000044996 0.000063472 5 6 0.000194785 0.000026382 0.000129750 6 6 0.000125288 0.000037670 0.000134457 7 6 -0.000004064 0.000017026 0.000022500 8 6 -0.000033427 -0.000039372 -0.000053721 9 6 0.000058728 -0.000061785 -0.000014069 10 1 0.000020855 -0.000008262 0.000007796 11 1 -0.000006403 0.000005897 0.000000383 12 1 -0.000014877 -0.000000526 -0.000008741 13 1 0.000002065 -0.000009096 -0.000004058 14 6 0.000283290 0.000052197 0.000185802 15 1 0.000028524 0.000001522 0.000016753 16 1 0.000027535 0.000007962 0.000019221 17 6 0.000187847 0.000092145 0.000242734 18 1 0.000025323 0.000008336 0.000026140 19 1 0.000011918 0.000009774 0.000022528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664457 RMS 0.000165546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 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 85 Maximum DWI gradient std dev = 0.016395820 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.61637 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.223324 -0.127837 -0.824040 2 8 0 -3.215849 -0.919397 -0.212377 3 8 0 -1.881841 1.238764 -0.844541 4 6 0 2.386835 1.176439 -0.033193 5 6 0 1.150248 0.870863 0.706242 6 6 0 0.761642 -0.559908 0.819888 7 6 0 1.620324 -1.544776 0.139369 8 6 0 2.732635 -1.184015 -0.529219 9 6 0 3.130252 0.216024 -0.615329 10 1 0 2.668749 2.228422 -0.090026 11 1 0 1.314498 -2.588133 0.215100 12 1 0 3.370545 -1.915386 -1.023703 13 1 0 4.042429 0.444562 -1.163469 14 6 0 0.419128 1.866799 1.234552 15 1 0 0.685121 2.910540 1.146118 16 1 0 -0.504597 1.715582 1.774865 17 6 0 -0.321567 -0.967544 1.503526 18 1 0 -0.972710 -0.303655 2.053345 19 1 0 -0.614761 -2.003355 1.594069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409185 0.000000 3 O 1.408768 2.614739 0.000000 4 C 4.855939 5.984538 4.345546 0.000000 5 C 3.836685 4.807462 3.425470 1.472850 0.000000 6 C 3.434997 4.124952 3.604656 2.526638 1.486955 7 C 4.208266 4.889109 4.580538 2.832371 2.525396 8 C 5.075821 5.962790 5.221367 2.436671 2.872775 9 C 5.368666 6.459453 5.120509 1.346829 2.468962 10 H 5.479335 6.674745 4.717689 1.090584 2.186973 11 H 4.432726 4.846799 5.097506 3.922188 3.497549 12 H 5.875932 6.710501 6.129301 3.392370 3.960506 13 H 6.300993 7.446311 5.985771 2.134048 3.470196 14 C 3.898580 4.803077 3.164098 2.440419 1.343703 15 H 4.644600 5.633071 3.653335 2.700687 2.137783 16 H 3.620294 4.271198 2.997574 3.452554 2.143367 17 C 3.120794 3.365043 3.579899 3.780689 2.486291 18 H 3.142339 3.247200 3.406365 4.222661 2.775091 19 H 3.457209 3.347218 4.250135 4.665688 3.487781 6 7 8 9 10 6 C 0.000000 7 C 1.473230 0.000000 8 C 2.468687 1.346995 0.000000 9 C 2.876149 2.439235 1.457952 0.000000 10 H 3.498540 3.922861 3.441177 2.130416 0.000000 11 H 2.187491 1.089889 2.129946 3.442364 5.012614 12 H 3.470234 2.133862 1.089195 2.183441 4.305277 13 H 3.963108 3.394325 2.184055 1.088464 2.494280 14 C 2.485592 3.779039 4.215527 3.673868 2.635540 15 H 3.486587 4.662401 4.874879 4.042496 2.434772 16 H 2.773661 4.221382 4.918957 4.601503 3.716308 17 C 1.344198 2.442347 3.675196 4.219648 4.657853 18 H 2.143608 3.453622 4.601549 4.922010 4.926020 19 H 2.139481 2.705928 4.047805 4.881823 5.614761 11 12 13 14 15 11 H 0.000000 12 H 2.492900 0.000000 13 H 4.305728 2.457705 0.000000 14 C 4.656972 5.302405 4.571823 0.000000 15 H 5.612335 5.933732 4.763061 1.080725 0.000000 16 H 4.925844 6.002719 5.561002 1.080774 1.799632 17 C 2.638761 4.573509 5.305786 2.941849 4.022523 18 H 3.718777 5.561454 6.004943 2.705274 3.728608 19 H 2.442449 4.768976 5.940179 4.021973 5.102618 16 17 18 19 16 H 0.000000 17 C 2.703015 0.000000 18 H 2.091412 1.080295 0.000000 19 H 3.724959 1.080307 1.796675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447846 0.5827007 0.5279405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3552107236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126243703868E-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000633786 0.000073137 -0.000475358 2 8 0.000177453 -0.000236778 -0.000131930 3 8 -0.000558373 0.000093748 -0.000137892 4 6 0.000163935 -0.000043853 0.000056781 5 6 0.000180456 0.000021768 0.000118949 6 6 0.000118936 0.000031056 0.000130944 7 6 -0.000001742 0.000014490 0.000024808 8 6 -0.000031455 -0.000037760 -0.000048489 9 6 0.000052983 -0.000058250 -0.000013887 10 1 0.000019122 -0.000007861 0.000006926 11 1 -0.000005711 0.000005425 0.000000837 12 1 -0.000014142 -0.000000276 -0.000007841 13 1 0.000001631 -0.000008491 -0.000003846 14 6 0.000257498 0.000046776 0.000164383 15 1 0.000025703 0.000001500 0.000014359 16 1 0.000025087 0.000007230 0.000016986 17 6 0.000185187 0.000082320 0.000236626 18 1 0.000025029 0.000007110 0.000025401 19 1 0.000012188 0.000008706 0.000022243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633786 RMS 0.000156628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018043227 at pt 191 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.88563 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.232522 -0.125931 -0.832338 2 8 0 -3.212242 -0.928912 -0.215331 3 8 0 -1.899395 1.242567 -0.848838 4 6 0 2.393571 1.174934 -0.030658 5 6 0 1.157822 0.871718 0.711222 6 6 0 0.766774 -0.558363 0.825520 7 6 0 1.620369 -1.544483 0.140388 8 6 0 2.731421 -1.185740 -0.531343 9 6 0 3.132784 0.213332 -0.616163 10 1 0 2.678401 2.226174 -0.086423 11 1 0 1.311798 -2.587094 0.215360 12 1 0 3.365551 -1.918008 -1.029308 13 1 0 4.044285 0.440140 -1.166155 14 6 0 0.429817 1.868894 1.241407 15 1 0 0.697866 2.912097 1.153191 16 1 0 -0.493050 1.719205 1.783596 17 6 0 -0.313746 -0.964315 1.514249 18 1 0 -0.961836 -0.299156 2.066128 19 1 0 -0.608723 -1.999551 1.605444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409017 0.000000 3 O 1.408556 2.615381 0.000000 4 C 4.871927 5.990443 4.370761 0.000000 5 C 3.856463 4.816454 3.452230 1.472889 0.000000 6 C 3.454166 4.129558 3.627021 2.526624 1.486981 7 C 4.219390 4.884628 4.597277 2.832371 2.525437 8 C 5.084734 5.957596 5.238505 2.436721 2.872858 9 C 5.380366 6.459469 5.141623 1.346822 2.468987 10 H 5.495994 6.683626 4.743941 1.090570 2.186996 11 H 4.440405 4.837562 5.109851 3.922194 3.497566 12 H 5.881221 6.701361 6.143408 3.392394 3.960566 13 H 6.311115 7.445505 6.005989 2.134041 3.470226 14 C 3.920177 4.818132 3.191651 2.440503 1.343669 15 H 4.664666 5.649350 3.679839 2.700861 2.137766 16 H 3.643268 4.289784 3.022367 3.452582 2.143268 17 C 3.145005 3.375498 3.601220 3.780567 2.486238 18 H 3.169504 3.265881 3.428258 4.222346 2.774826 19 H 3.477061 3.352582 4.266223 4.665614 3.487764 6 7 8 9 10 6 C 0.000000 7 C 1.473250 0.000000 8 C 2.468708 1.346980 0.000000 9 C 2.876103 2.439197 1.457974 0.000000 10 H 3.498515 3.922847 3.441210 2.130404 0.000000 11 H 2.187486 1.089896 2.129949 3.442354 5.012606 12 H 3.470255 2.133863 1.089177 2.183455 4.305282 13 H 3.963061 3.394282 2.184052 1.088470 2.494269 14 C 2.485574 3.778995 4.215544 3.673891 2.635699 15 H 3.486576 4.662391 4.874963 4.042619 2.435087 16 H 2.773514 4.221177 4.918827 4.601431 3.716461 17 C 1.344123 2.442313 3.675121 4.219487 4.657715 18 H 2.143452 3.453563 4.601416 4.921711 4.925656 19 H 2.139462 2.705980 4.047803 4.881728 5.614655 11 12 13 14 15 11 H 0.000000 12 H 2.492945 0.000000 13 H 4.305718 2.457695 0.000000 14 C 4.656876 5.302387 4.571878 0.000000 15 H 5.612267 5.933781 4.763240 1.080697 0.000000 16 H 4.925551 6.002545 5.560975 1.080768 1.799634 17 C 2.638734 4.573449 5.305609 2.941836 4.022473 18 H 3.718792 5.561356 6.004619 2.705051 3.728298 19 H 2.442528 4.769007 5.940062 4.021935 5.102548 16 17 18 19 16 H 0.000000 17 C 2.702957 0.000000 18 H 2.091259 1.080290 0.000000 19 H 3.724818 1.080297 1.796737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362068 0.5797671 0.5259343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0487411130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 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) = -0.126972338830E-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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000605587 0.000077153 -0.000452572 2 8 0.000184374 -0.000214032 -0.000134133 3 8 -0.000528611 0.000090364 -0.000116455 4 6 0.000150954 -0.000042762 0.000050793 5 6 0.000167169 0.000017436 0.000108918 6 6 0.000112938 0.000024809 0.000127943 7 6 0.000000430 0.000012062 0.000026862 8 6 -0.000029654 -0.000036373 -0.000043769 9 6 0.000047830 -0.000055081 -0.000013652 10 1 0.000017538 -0.000007473 0.000006155 11 1 -0.000005077 0.000004968 0.000001239 12 1 -0.000013470 -0.000000061 -0.000007033 13 1 0.000001258 -0.000007938 -0.000003644 14 6 0.000233376 0.000041901 0.000144399 15 1 0.000023073 0.000001485 0.000012146 16 1 0.000022770 0.000006567 0.000014923 17 6 0.000183353 0.000073290 0.000231173 18 1 0.000024823 0.000005971 0.000024687 19 1 0.000012512 0.000007714 0.000022022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605587 RMS 0.000148542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 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 95 Maximum DWI gradient std dev = 0.019815695 at pt 191 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.15489 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.241750 -0.123812 -0.840765 2 8 0 -3.208270 -0.938341 -0.218463 3 8 0 -1.916971 1.246534 -0.852681 4 6 0 2.400127 1.173377 -0.028242 5 6 0 1.165230 0.872458 0.716060 6 6 0 0.772000 -0.556971 0.831307 7 6 0 1.620511 -1.544285 0.141555 8 6 0 2.730227 -1.187492 -0.533387 9 6 0 3.135221 0.210627 -0.617022 10 1 0 2.687780 2.223886 -0.083018 11 1 0 1.309281 -2.586161 0.215845 12 1 0 3.360601 -1.920615 -1.034813 13 1 0 4.046026 0.435747 -1.168866 14 6 0 0.440071 1.870866 1.247745 15 1 0 0.709966 2.913560 1.159474 16 1 0 -0.481977 1.722673 1.791722 17 6 0 -0.305603 -0.961327 1.525386 18 1 0 -0.950558 -0.294958 2.079467 19 1 0 -0.602202 -1.996020 1.617383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408857 0.000000 3 O 1.408358 2.615983 0.000000 4 C 4.887731 5.995803 4.395723 0.000000 5 C 3.876051 4.824917 3.478626 1.472925 0.000000 6 C 3.473635 4.134006 3.649521 2.526604 1.487003 7 C 4.230811 4.879949 4.614212 2.832370 2.525468 8 C 5.093766 5.952058 5.255747 2.436769 2.872930 9 C 5.392006 6.459013 5.162681 1.346816 2.469006 10 H 5.512362 6.691893 4.769835 1.090557 2.187017 11 H 4.448529 4.828271 5.122499 3.922199 3.497572 12 H 5.886636 6.691886 6.157659 3.392415 3.960614 13 H 6.321146 7.444205 6.026167 2.134035 3.470252 14 C 3.941165 4.832370 3.218265 2.440584 1.343638 15 H 4.683932 5.664664 3.705205 2.701027 2.137751 16 H 3.665555 4.307495 3.046109 3.452610 2.143177 17 C 3.169979 3.386298 3.623032 3.780436 2.486187 18 H 3.197534 3.285070 3.450745 4.222029 2.774580 19 H 3.497966 3.358661 4.282988 4.665526 3.487745 6 7 8 9 10 6 C 0.000000 7 C 1.473269 0.000000 8 C 2.468725 1.346966 0.000000 9 C 2.876052 2.439160 1.457996 0.000000 10 H 3.498481 3.922832 3.441241 2.130394 0.000000 11 H 2.187482 1.089902 2.129955 3.442345 5.012597 12 H 3.470271 2.133864 1.089159 2.183468 4.305286 13 H 3.963008 3.394239 2.184049 1.088475 2.494261 14 C 2.485556 3.778936 4.215543 3.673906 2.635859 15 H 3.486563 4.662364 4.875024 4.042728 2.435403 16 H 2.773379 4.220963 4.918684 4.601354 3.716615 17 C 1.344052 2.442283 3.675046 4.219319 4.657563 18 H 2.143305 3.453508 4.601282 4.921408 4.925284 19 H 2.139441 2.706028 4.047791 4.881617 5.614530 11 12 13 14 15 11 H 0.000000 12 H 2.492992 0.000000 13 H 4.305709 2.457686 0.000000 14 C 4.656762 5.302348 4.571924 0.000000 15 H 5.612178 5.933802 4.763405 1.080669 0.000000 16 H 4.925246 6.002354 5.560942 1.080761 1.799632 17 C 2.638718 4.573390 5.305421 2.941842 4.022440 18 H 3.718813 5.561258 6.004286 2.704885 3.728044 19 H 2.442610 4.769028 5.939924 4.021911 5.102493 16 17 18 19 16 H 0.000000 17 C 2.702943 0.000000 18 H 2.091220 1.080287 0.000000 19 H 3.724718 1.080288 1.796799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276713 0.5768792 0.5239514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7464992722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000056 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) = -0.127660810004E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000579211 0.000080956 -0.000430152 2 8 0.000190646 -0.000192889 -0.000136774 3 8 -0.000501600 0.000086983 -0.000097299 4 6 0.000139086 -0.000041715 0.000045441 5 6 0.000154845 0.000013439 0.000099636 6 6 0.000107172 0.000018999 0.000125267 7 6 0.000002399 0.000009765 0.000028665 8 6 -0.000028008 -0.000035195 -0.000039472 9 6 0.000043245 -0.000052257 -0.000013348 10 1 0.000016098 -0.000007101 0.000005473 11 1 -0.000004501 0.000004530 0.000001589 12 1 -0.000012850 0.000000119 -0.000006305 13 1 0.000000946 -0.000007441 -0.000003444 14 6 0.000210987 0.000037517 0.000125872 15 1 0.000020640 0.000001458 0.000010116 16 1 0.000020598 0.000005967 0.000013027 17 6 0.000181987 0.000065123 0.000225940 18 1 0.000024667 0.000004926 0.000023954 19 1 0.000012855 0.000006816 0.000021815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579211 RMS 0.000141167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 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 107 Maximum DWI gradient std dev = 0.021697637 at pt 191 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.42415 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.250992 -0.121479 -0.849291 2 8 0 -3.203928 -0.947679 -0.221789 3 8 0 -1.934569 1.250667 -0.856076 4 6 0 2.406498 1.171769 -0.025944 5 6 0 1.172458 0.873083 0.720741 6 6 0 0.777314 -0.555736 0.837239 7 6 0 1.620751 -1.544186 0.142868 8 6 0 2.729056 -1.189275 -0.535349 9 6 0 3.137563 0.207907 -0.617902 10 1 0 2.696880 2.221559 -0.079808 11 1 0 1.306949 -2.585340 0.216552 12 1 0 3.355698 -1.923209 -1.040214 13 1 0 4.047660 0.431384 -1.171589 14 6 0 0.449864 1.872715 1.253546 15 1 0 0.721390 2.914929 1.164947 16 1 0 -0.471413 1.725984 1.799210 17 6 0 -0.297139 -0.958586 1.536927 18 1 0 -0.938881 -0.291065 2.093343 19 1 0 -0.595188 -1.992767 1.629882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408705 0.000000 3 O 1.408175 2.616547 0.000000 4 C 4.903326 6.000607 4.420431 0.000000 5 C 3.895404 4.832835 3.504646 1.472958 0.000000 6 C 3.493365 4.138290 3.672155 2.526578 1.487021 7 C 4.242507 4.875071 4.631349 2.832368 2.525489 8 C 5.102904 5.946174 5.273100 2.436815 2.872991 9 C 5.403570 6.458080 5.183686 1.346811 2.469020 10 H 5.528415 6.699535 4.795367 1.090543 2.187037 11 H 4.457082 4.818930 5.135457 3.922203 3.497568 12 H 5.892169 6.682078 6.172060 3.392434 3.960650 13 H 6.331078 7.442409 6.046308 2.134030 3.470273 14 C 3.961484 4.845764 3.243913 2.440663 1.343610 15 H 4.702338 5.678987 3.729400 2.701188 2.137736 16 H 3.687083 4.324298 3.068761 3.452638 2.143093 17 C 3.195673 3.397443 3.645331 3.780295 2.486139 18 H 3.226373 3.304756 3.473817 4.221708 2.774352 19 H 3.519901 3.365474 4.300441 4.665422 3.487723 6 7 8 9 10 6 C 0.000000 7 C 1.473286 0.000000 8 C 2.468738 1.346953 0.000000 9 C 2.875997 2.439124 1.458016 0.000000 10 H 3.498439 3.922815 3.441271 2.130385 0.000000 11 H 2.187478 1.089909 2.129963 3.442338 5.012586 12 H 3.470284 2.133866 1.089140 2.183480 4.305290 13 H 3.962948 3.394196 2.184045 1.088479 2.494257 14 C 2.485539 3.778861 4.215524 3.673912 2.636021 15 H 3.486550 4.662317 4.875061 4.042822 2.435721 16 H 2.773256 4.220738 4.918526 4.601271 3.716770 17 C 1.343987 2.442259 3.674970 4.219143 4.657393 18 H 2.143169 3.453459 4.601148 4.921099 4.924898 19 H 2.139417 2.706071 4.047768 4.881489 5.614384 11 12 13 14 15 11 H 0.000000 12 H 2.493040 0.000000 13 H 4.305700 2.457678 0.000000 14 C 4.656630 5.302286 4.571963 0.000000 15 H 5.612066 5.933792 4.763556 1.080642 0.000000 16 H 4.924925 6.002142 5.560904 1.080754 1.799627 17 C 2.638715 4.573332 5.305219 2.941867 4.022423 18 H 3.718843 5.561158 6.003940 2.704776 3.727843 19 H 2.442697 4.769041 5.939763 4.021904 5.102453 16 17 18 19 16 H 0.000000 17 C 2.702976 0.000000 18 H 2.091298 1.080285 0.000000 19 H 3.724662 1.080280 1.796861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191902 0.5740403 0.5219937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4487432285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -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) = -0.128312853313E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000553991 0.000084403 -0.000407648 2 8 0.000196221 -0.000173256 -0.000139732 3 8 -0.000477202 0.000083468 -0.000080287 4 6 0.000128263 -0.000040706 0.000040655 5 6 0.000143384 0.000009828 0.000091061 6 6 0.000101534 0.000013704 0.000122732 7 6 0.000004125 0.000007623 0.000030197 8 6 -0.000026492 -0.000034202 -0.000035507 9 6 0.000039186 -0.000049764 -0.000012962 10 1 0.000014791 -0.000006749 0.000004870 11 1 -0.000003984 0.000004118 0.000001893 12 1 -0.000012272 0.000000263 -0.000005637 13 1 0.000000691 -0.000006995 -0.000003246 14 6 0.000190361 0.000033569 0.000108800 15 1 0.000018405 0.000001403 0.000008266 16 1 0.000018581 0.000005428 0.000011295 17 6 0.000180702 0.000057859 0.000220510 18 1 0.000024518 0.000003980 0.000023165 19 1 0.000013181 0.000006026 0.000021572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553991 RMS 0.000134366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 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 115 Maximum DWI gradient std dev = 0.023676721 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.69341 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.260225 -0.118932 -0.857877 2 8 0 -3.199214 -0.956923 -0.225330 3 8 0 -1.952202 1.254967 -0.859036 4 6 0 2.412684 1.170108 -0.023763 5 6 0 1.179500 0.873594 0.725258 6 6 0 0.782709 -0.554656 0.843303 7 6 0 1.621084 -1.544189 0.144325 8 6 0 2.727910 -1.191092 -0.537225 9 6 0 3.139815 0.205170 -0.618794 10 1 0 2.705704 2.219194 -0.076787 11 1 0 1.304797 -2.584634 0.217476 12 1 0 3.350847 -1.925798 -1.045500 13 1 0 4.049195 0.427045 -1.174308 14 6 0 0.459184 1.874442 1.258797 15 1 0 0.732128 2.916208 1.169606 16 1 0 -0.461373 1.729140 1.806041 17 6 0 -0.288369 -0.956086 1.548841 18 1 0 -0.926826 -0.287468 2.107710 19 1 0 -0.587694 -1.989790 1.642915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408561 0.000000 3 O 1.408005 2.617075 0.000000 4 C 4.918684 6.004856 4.444897 0.000000 5 C 3.914477 4.840201 3.530296 1.472989 0.000000 6 C 3.513305 4.142403 3.694919 2.526546 1.487036 7 C 4.254448 4.869990 4.648696 2.832365 2.525500 8 C 5.112126 5.939942 5.290578 2.436858 2.873041 9 C 5.415038 6.456669 5.204654 1.346806 2.469029 10 H 5.544131 6.706552 4.820553 1.090529 2.187056 11 H 4.466033 4.809536 5.148733 3.922206 3.497553 12 H 5.897805 6.671934 6.186628 3.392452 3.960673 13 H 6.340899 7.440118 6.066433 2.134025 3.470289 14 C 3.981085 4.858307 3.268601 2.440739 1.343583 15 H 4.719845 5.692314 3.752431 2.701345 2.137723 16 H 3.707789 4.340182 3.090315 3.452666 2.143016 17 C 3.222008 3.408915 3.668101 3.780141 2.486092 18 H 3.255928 3.324905 3.497440 4.221378 2.774139 19 H 3.542800 3.373009 4.318574 4.665302 3.487698 6 7 8 9 10 6 C 0.000000 7 C 1.473301 0.000000 8 C 2.468748 1.346941 0.000000 9 C 2.875937 2.439088 1.458036 0.000000 10 H 3.498388 3.922797 3.441300 2.130379 0.000000 11 H 2.187474 1.089915 2.129973 3.442332 5.012573 12 H 3.470294 2.133868 1.089122 2.183492 4.305295 13 H 3.962880 3.394154 2.184042 1.088483 2.494256 14 C 2.485523 3.778769 4.215485 3.673908 2.636189 15 H 3.486536 4.662251 4.875073 4.042902 2.436047 16 H 2.773145 4.220499 4.918352 4.601181 3.716930 17 C 1.343926 2.442241 3.674892 4.218957 4.657203 18 H 2.143041 3.453414 4.601012 4.920781 4.924495 19 H 2.139391 2.706111 4.047735 4.881343 5.614213 11 12 13 14 15 11 H 0.000000 12 H 2.493090 0.000000 13 H 4.305693 2.457672 0.000000 14 C 4.656476 5.302200 4.571995 0.000000 15 H 5.611930 5.933752 4.763696 1.080616 0.000000 16 H 4.924585 6.001907 5.560859 1.080747 1.799618 17 C 2.638726 4.573275 5.305002 2.941912 4.022424 18 H 3.718883 5.561056 6.003578 2.704724 3.727695 19 H 2.442793 4.769045 5.939577 4.021914 5.102428 16 17 18 19 16 H 0.000000 17 C 2.703058 0.000000 18 H 2.091498 1.080283 0.000000 19 H 3.724649 1.080273 1.796926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107799 0.5712538 0.5200625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1557304637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 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) = -0.128931535835E-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=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000529297 0.000087356 -0.000384656 2 8 0.000201040 -0.000155041 -0.000142887 3 8 -0.000455214 0.000079716 -0.000065234 4 6 0.000118387 -0.000039718 0.000036358 5 6 0.000132696 0.000006643 0.000083126 6 6 0.000095933 0.000008986 0.000120141 7 6 0.000005586 0.000005650 0.000031448 8 6 -0.000025087 -0.000033366 -0.000031791 9 6 0.000035620 -0.000047584 -0.000012469 10 1 0.000013603 -0.000006417 0.000004331 11 1 -0.000003524 0.000003735 0.000002154 12 1 -0.000011723 0.000000369 -0.000005015 13 1 0.000000487 -0.000006602 -0.000003046 14 6 0.000171494 0.000030014 0.000093161 15 1 0.000016369 0.000001311 0.000006598 16 1 0.000016726 0.000004942 0.000009717 17 6 0.000179120 0.000051516 0.000214520 18 1 0.000024334 0.000003139 0.000022295 19 1 0.000013450 0.000005354 0.000021250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529297 RMS 0.000127997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 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 121 Maximum DWI gradient std dev = 0.025743013 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.96266 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.269422 -0.116176 -0.866480 2 8 0 -3.194128 -0.966079 -0.229104 3 8 0 -1.969894 1.259432 -0.861575 4 6 0 2.418690 1.168395 -0.021697 5 6 0 1.186351 0.873995 0.729602 6 6 0 0.788170 -0.553727 0.849477 7 6 0 1.621504 -1.544293 0.145920 8 6 0 2.726789 -1.192950 -0.539008 9 6 0 3.141983 0.202410 -0.619690 10 1 0 2.714260 2.216788 -0.073951 11 1 0 1.302813 -2.584043 0.218612 12 1 0 3.346054 -1.928389 -1.050659 13 1 0 4.050643 0.422720 -1.177008 14 6 0 0.468032 1.876055 1.263499 15 1 0 0.742188 2.917404 1.173462 16 1 0 -0.451861 1.732151 1.812212 17 6 0 -0.279320 -0.953812 1.561082 18 1 0 -0.914426 -0.284147 2.122507 19 1 0 -0.579752 -1.987072 1.656435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408426 0.000000 3 O 1.407848 2.617569 0.000000 4 C 4.933779 6.008554 4.469156 0.000000 5 C 3.933228 4.847018 3.555600 1.473018 0.000000 6 C 3.533388 4.146332 3.717818 2.526508 1.487047 7 C 4.266589 4.864698 4.666269 2.832362 2.525502 8 C 5.121407 5.933360 5.308207 2.436901 2.873079 9 C 5.426390 6.454783 5.225619 1.346802 2.469031 10 H 5.559488 6.712955 4.845430 1.090514 2.187075 11 H 4.475338 4.800076 5.162336 3.922208 3.497528 12 H 5.903525 6.661454 6.201392 3.392468 3.960683 13 H 6.350595 7.437337 6.086580 2.134021 3.470300 14 C 3.999931 4.870011 3.292362 2.440815 1.343559 15 H 4.736429 5.704666 3.774340 2.701498 2.137711 16 H 3.727631 4.355163 3.110792 3.452695 2.142945 17 C 3.248877 3.420676 3.691309 3.779974 2.486047 18 H 3.286072 3.345466 3.521561 4.221036 2.773939 19 H 3.566558 3.381219 4.337356 4.665163 3.487670 6 7 8 9 10 6 C 0.000000 7 C 1.473316 0.000000 8 C 2.468753 1.346931 0.000000 9 C 2.875871 2.439054 1.458055 0.000000 10 H 3.498328 3.922778 3.441329 2.130375 0.000000 11 H 2.187471 1.089921 2.129985 3.442327 5.012559 12 H 3.470300 2.133870 1.089103 2.183503 4.305301 13 H 3.962805 3.394112 2.184038 1.088486 2.494260 14 C 2.485507 3.778659 4.215425 3.673895 2.636363 15 H 3.486521 4.662165 4.875059 4.042969 2.436384 16 H 2.773045 4.220244 4.918157 4.601084 3.717097 17 C 1.343869 2.442229 3.674814 4.218759 4.656990 18 H 2.142921 3.453376 4.600873 4.920451 4.924070 19 H 2.139362 2.706148 4.047693 4.881177 5.614017 11 12 13 14 15 11 H 0.000000 12 H 2.493143 0.000000 13 H 4.305688 2.457667 0.000000 14 C 4.656299 5.302087 4.572019 0.000000 15 H 5.611769 5.933678 4.763825 1.080591 0.000000 16 H 4.924223 6.001645 5.560808 1.080739 1.799605 17 C 2.638753 4.573218 5.304767 2.941979 4.022442 18 H 3.718935 5.560953 6.003197 2.704729 3.727598 19 H 2.442900 4.769041 5.939365 4.021940 5.102418 16 17 18 19 16 H 0.000000 17 C 2.703190 0.000000 18 H 2.091819 1.080282 0.000000 19 H 3.724680 1.080267 1.796992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024595 0.5685225 0.5181587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8677009957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129519225453E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000504585 0.000089711 -0.000360845 2 8 0.000205077 -0.000138103 -0.000146146 3 8 -0.000435404 0.000075579 -0.000051916 4 6 0.000109370 -0.000038745 0.000032478 5 6 0.000122694 0.000003912 0.000075764 6 6 0.000090309 0.000004893 0.000117297 7 6 0.000006752 0.000003856 0.000032415 8 6 -0.000023757 -0.000032663 -0.000028250 9 6 0.000032501 -0.000045689 -0.000011861 10 1 0.000012524 -0.000006108 0.000003846 11 1 -0.000003121 0.000003384 0.000002372 12 1 -0.000011190 0.000000438 -0.000004426 13 1 0.000000328 -0.000006259 -0.000002841 14 6 0.000154344 0.000026815 0.000078901 15 1 0.000014530 0.000001178 0.000005107 16 1 0.000015034 0.000004508 0.000008282 17 6 0.000176891 0.000046083 0.000207684 18 1 0.000024071 0.000002407 0.000021322 19 1 0.000013631 0.000004804 0.000020816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504585 RMS 0.000121929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 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 19 Maximum DWI gradient std dev = 0.027903773 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.23192 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.278553 -0.113218 -0.875053 2 8 0 -3.188665 -0.975158 -0.233133 3 8 0 -1.987686 1.264062 -0.863709 4 6 0 2.424525 1.166627 -0.019743 5 6 0 1.193013 0.874295 0.733768 6 6 0 0.793683 -0.552938 0.855738 7 6 0 1.622002 -1.544498 0.147646 8 6 0 2.725695 -1.194854 -0.540692 9 6 0 3.144077 0.199618 -0.620580 10 1 0 2.722566 2.214340 -0.071295 11 1 0 1.300981 -2.583564 0.219952 12 1 0 3.341321 -1.930998 -1.055672 13 1 0 4.052021 0.418394 -1.179673 14 6 0 0.476421 1.877562 1.267660 15 1 0 0.751599 2.918522 1.176542 16 1 0 -0.442865 1.735029 1.817730 17 6 0 -0.270030 -0.951742 1.573591 18 1 0 -0.901729 -0.281071 2.137651 19 1 0 -0.571410 -1.984589 1.670375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408299 0.000000 3 O 1.407705 2.618030 0.000000 4 C 4.948586 6.011712 4.493259 0.000000 5 C 3.951614 4.853295 3.580600 1.473044 0.000000 6 C 3.553537 4.150061 3.740856 2.526464 1.487056 7 C 4.278878 4.859183 4.684089 2.832359 2.525496 8 C 5.130714 5.926425 5.326027 2.436941 2.873106 9 C 5.437604 6.452429 5.246632 1.346799 2.469028 10 H 5.574472 6.718760 4.870053 1.090499 2.187094 11 H 4.484942 4.790530 5.176280 3.922210 3.497492 12 H 5.909308 6.650633 6.216395 3.392483 3.960680 13 H 6.360154 7.434074 6.106803 2.134018 3.470306 14 C 4.017998 4.880907 3.315259 2.440890 1.343536 15 H 4.752085 5.716083 3.795200 2.701651 2.137700 16 H 3.746578 4.369276 3.130240 3.452726 2.142880 17 C 3.276148 3.432671 3.714911 3.779792 2.486003 18 H 3.316655 3.366370 3.546111 4.220680 2.773752 19 H 3.591040 3.390032 4.356736 4.665006 3.487640 6 7 8 9 10 6 C 0.000000 7 C 1.473329 0.000000 8 C 2.468754 1.346922 0.000000 9 C 2.875798 2.439022 1.458074 0.000000 10 H 3.498258 3.922759 3.441358 2.130373 0.000000 11 H 2.187468 1.089927 2.130001 3.442325 5.012545 12 H 3.470302 2.133873 1.089085 2.183514 4.305308 13 H 3.962720 3.394070 2.184035 1.088489 2.494268 14 C 2.485491 3.778529 4.215342 3.673872 2.636548 15 H 3.486506 4.662057 4.875020 4.043024 2.436736 16 H 2.772954 4.219971 4.917941 4.600978 3.717271 17 C 1.343816 2.442225 3.674733 4.218548 4.656754 18 H 2.142809 3.453343 4.600731 4.920106 4.923619 19 H 2.139330 2.706185 4.047641 4.880991 5.613794 11 12 13 14 15 11 H 0.000000 12 H 2.493200 0.000000 13 H 4.305685 2.457664 0.000000 14 C 4.656096 5.301947 4.572037 0.000000 15 H 5.611581 5.933572 4.763945 1.080567 0.000000 16 H 4.923834 6.001354 5.560751 1.080731 1.799589 17 C 2.638798 4.573163 5.304513 2.942065 4.022477 18 H 3.719001 5.560848 6.002793 2.704788 3.727549 19 H 2.443019 4.769031 5.939125 4.021982 5.102423 16 17 18 19 16 H 0.000000 17 C 2.703372 0.000000 18 H 2.092263 1.080281 0.000000 19 H 3.724755 1.080263 1.797061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942502 0.5658492 0.5162821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5848707147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 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) = -0.130077627364E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-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 16 -0.000479430 0.000091407 -0.000336001 2 8 0.000208315 -0.000122292 -0.000149423 3 8 -0.000417518 0.000070914 -0.000040082 4 6 0.000101120 -0.000037779 0.000028941 5 6 0.000113298 0.000001642 0.000068892 6 6 0.000084619 0.000001458 0.000114042 7 6 0.000007617 0.000002247 0.000033090 8 6 -0.000022472 -0.000032069 -0.000024827 9 6 0.000029791 -0.000044046 -0.000011126 10 1 0.000011543 -0.000005823 0.000003405 11 1 -0.000002769 0.000003067 0.000002552 12 1 -0.000010663 0.000000469 -0.000003858 13 1 0.000000212 -0.000005961 -0.000002625 14 6 0.000138839 0.000023951 0.000065956 15 1 0.000012881 0.000001009 0.000003788 16 1 0.000013503 0.000004121 0.000006981 17 6 0.000173725 0.000041526 0.000199810 18 1 0.000023695 0.000001788 0.000020236 19 1 0.000013694 0.000004371 0.000020248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479430 RMS 0.000116051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 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 21 Maximum DWI gradient std dev = 0.030176074 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.50119 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.287584 -0.110070 -0.883548 2 8 0 -3.182822 -0.984178 -0.237441 3 8 0 -2.005628 1.268856 -0.865450 4 6 0 2.430204 1.164801 -0.017900 5 6 0 1.199491 0.874501 0.737748 6 6 0 0.799227 -0.552275 0.862058 7 6 0 1.622565 -1.544801 0.149499 8 6 0 2.724629 -1.196815 -0.542265 9 6 0 3.146109 0.196783 -0.621456 10 1 0 2.730642 2.211845 -0.068819 11 1 0 1.299282 -2.583193 0.221491 12 1 0 3.336653 -1.933639 -1.060515 13 1 0 4.053347 0.414047 -1.182285 14 6 0 0.484375 1.878976 1.271293 15 1 0 0.760401 2.919573 1.178879 16 1 0 -0.434363 1.737794 1.822610 17 6 0 -0.260549 -0.949846 1.586297 18 1 0 -0.888792 -0.278200 2.153048 19 1 0 -0.562730 -1.982307 1.684655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408180 0.000000 3 O 1.407574 2.618462 0.000000 4 C 4.963080 6.014347 4.517275 0.000000 5 C 3.969594 4.859049 3.605350 1.473069 0.000000 6 C 3.573666 4.153571 3.764042 2.526413 1.487063 7 C 4.291258 4.853428 4.702187 2.832357 2.525480 8 C 5.140016 5.919131 5.344091 2.436981 2.873122 9 C 5.448657 6.449613 5.267757 1.346795 2.469019 10 H 5.589066 6.723991 4.894497 1.090484 2.187112 11 H 4.494780 4.780871 5.190583 3.922213 3.497446 12 H 5.915130 6.639464 6.231693 3.392496 3.960665 13 H 6.369564 7.430337 6.127174 2.134015 3.470308 14 C 4.035269 4.891039 3.337369 2.440966 1.343514 15 H 4.766818 5.726626 3.815110 2.701804 2.137690 16 H 3.764615 4.382576 3.148721 3.452759 2.142821 17 C 3.303669 3.444834 3.738851 3.779595 2.485960 18 H 3.347506 3.387539 3.570999 4.220308 2.773575 19 H 3.616083 3.399353 4.376648 4.664830 3.487607 6 7 8 9 10 6 C 0.000000 7 C 1.473340 0.000000 8 C 2.468750 1.346914 0.000000 9 C 2.875718 2.438990 1.458093 0.000000 10 H 3.498178 3.922739 3.441388 2.130374 0.000000 11 H 2.187466 1.089933 2.130019 3.442325 5.012530 12 H 3.470300 2.133876 1.089067 2.183525 4.305316 13 H 3.962627 3.394030 2.184032 1.088492 2.494280 14 C 2.485475 3.778378 4.215237 3.673839 2.636743 15 H 3.486491 4.661930 4.874955 4.043067 2.437104 16 H 2.772873 4.219679 4.917703 4.600864 3.717457 17 C 1.343768 2.442228 3.674651 4.218323 4.656492 18 H 2.142704 3.453317 4.600584 4.919746 4.923140 19 H 2.139295 2.706221 4.047579 4.880785 5.613544 11 12 13 14 15 11 H 0.000000 12 H 2.493259 0.000000 13 H 4.305684 2.457663 0.000000 14 C 4.655868 5.301778 4.572048 0.000000 15 H 5.611366 5.933433 4.764058 1.080544 0.000000 16 H 4.923418 6.001033 5.560688 1.080723 1.799570 17 C 2.638862 4.573109 5.304239 2.942171 4.022529 18 H 3.719082 5.560742 6.002365 2.704900 3.727546 19 H 2.443154 4.769016 5.938857 4.022039 5.102442 16 17 18 19 16 H 0.000000 17 C 2.703603 0.000000 18 H 2.092828 1.080280 0.000000 19 H 3.724871 1.080260 1.797133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861750 0.5632364 0.5144323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3074390700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 -0.000057 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) = -0.130607882613E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000453556 0.000092441 -0.000310060 2 8 0.000210756 -0.000107453 -0.000152639 3 8 -0.000401291 0.000065562 -0.000029472 4 6 0.000093555 -0.000036804 0.000025689 5 6 0.000104442 -0.000000167 0.000062427 6 6 0.000078853 -0.000001310 0.000110259 7 6 0.000008173 0.000000823 0.000033466 8 6 -0.000021203 -0.000031565 -0.000021472 9 6 0.000027454 -0.000042627 -0.000010262 10 1 0.000010645 -0.000005561 0.000002998 11 1 -0.000002468 0.000002786 0.000002693 12 1 -0.000010132 0.000000464 -0.000003305 13 1 0.000000134 -0.000005706 -0.000002400 14 6 0.000124889 0.000021406 0.000054257 15 1 0.000011416 0.000000812 0.000002633 16 1 0.000012126 0.000003780 0.000005800 17 6 0.000169410 0.000037792 0.000190808 18 1 0.000023180 0.000001281 0.000019043 19 1 0.000013618 0.000004047 0.000019537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453556 RMS 0.000110283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 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 23 Maximum DWI gradient std dev = 0.032590437 at pt 286 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.77045 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.296480 -0.106742 -0.891915 2 8 0 -3.176592 -0.993161 -0.242055 3 8 0 -2.023780 1.273814 -0.866804 4 6 0 2.435743 1.162916 -0.016167 5 6 0 1.205794 0.874625 0.741538 6 6 0 0.804782 -0.551721 0.868404 7 6 0 1.623179 -1.545198 0.151471 8 6 0 2.723592 -1.198843 -0.543717 9 6 0 3.148092 0.193893 -0.622305 10 1 0 2.738515 2.209298 -0.066520 11 1 0 1.297690 -2.582924 0.223222 12 1 0 3.332057 -1.936334 -1.065161 13 1 0 4.054643 0.409655 -1.184827 14 6 0 0.491924 1.880311 1.274416 15 1 0 0.768649 2.920567 1.180513 16 1 0 -0.426325 1.740469 1.826873 17 6 0 -0.250932 -0.948088 1.599124 18 1 0 -0.875681 -0.275487 2.168595 19 1 0 -0.553788 -1.980185 1.699187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408068 0.000000 3 O 1.407455 2.618866 0.000000 4 C 4.977238 6.016477 4.541280 0.000000 5 C 3.987126 4.864297 3.629913 1.473093 0.000000 6 C 3.593682 4.156841 3.787385 2.526357 1.487067 7 C 4.303665 4.847413 4.720595 2.832356 2.525457 8 C 5.149276 5.911470 5.362458 2.437020 2.873127 9 C 5.459526 6.446341 5.289070 1.346793 2.469005 10 H 5.603257 6.728673 4.918845 1.090468 2.187131 11 H 4.504782 4.771062 5.205261 3.922217 3.497390 12 H 5.920967 6.627940 6.247350 3.392509 3.960637 13 H 6.378811 7.426135 6.147775 2.134012 3.470306 14 C 4.051736 4.900463 3.358784 2.441043 1.343493 15 H 4.780646 5.736366 3.834184 2.701959 2.137680 16 H 3.781729 4.395129 3.166311 3.452795 2.142767 17 C 3.331277 3.457088 3.763062 3.779380 2.485917 18 H 3.378441 3.408882 3.596124 4.219919 2.773407 19 H 3.641507 3.409068 4.397010 4.664634 3.487572 6 7 8 9 10 6 C 0.000000 7 C 1.473351 0.000000 8 C 2.468741 1.346906 0.000000 9 C 2.875632 2.438960 1.458111 0.000000 10 H 3.498090 3.922720 3.441418 2.130377 0.000000 11 H 2.187465 1.089939 2.130040 3.442327 5.012516 12 H 3.470295 2.133880 1.089049 2.183536 4.305327 13 H 3.962525 3.393989 2.184030 1.088494 2.494297 14 C 2.485459 3.778208 4.215108 3.673797 2.636951 15 H 3.486475 4.661782 4.874865 4.043100 2.437492 16 H 2.772801 4.219366 4.917441 4.600742 3.717653 17 C 1.343722 2.442239 3.674566 4.218083 4.656204 18 H 2.142606 3.453297 4.600433 4.919369 4.922632 19 H 2.139257 2.706257 4.047509 4.880559 5.613265 11 12 13 14 15 11 H 0.000000 12 H 2.493323 0.000000 13 H 4.305685 2.457665 0.000000 14 C 4.655613 5.301580 4.572054 0.000000 15 H 5.611123 5.933262 4.764165 1.080522 0.000000 16 H 4.922972 6.000681 5.560619 1.080715 1.799549 17 C 2.638944 4.573057 5.303944 2.942296 4.022595 18 H 3.719178 5.560634 6.001913 2.705063 3.727585 19 H 2.443305 4.768997 5.938562 4.022111 5.102474 16 17 18 19 16 H 0.000000 17 C 2.703881 0.000000 18 H 2.093508 1.080278 0.000000 19 H 3.725026 1.080259 1.797208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782581 0.5606868 0.5126083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0356062369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 -0.000056 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) = -0.131110712932E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 16 -0.000426857 0.000092871 -0.000283101 2 8 0.000212420 -0.000093423 -0.000155735 3 8 -0.000386463 0.000059351 -0.000019833 4 6 0.000086590 -0.000035812 0.000022676 5 6 0.000096084 -0.000001538 0.000056298 6 6 0.000073023 -0.000003425 0.000105880 7 6 0.000008417 -0.000000418 0.000033553 8 6 -0.000019926 -0.000031118 -0.000018175 9 6 0.000025458 -0.000041408 -0.000009269 10 1 0.000009824 -0.000005321 0.000002620 11 1 -0.000002213 0.000002539 0.000002799 12 1 -0.000009588 0.000000422 -0.000002765 13 1 0.000000091 -0.000005490 -0.000002163 14 6 0.000112385 0.000019177 0.000043717 15 1 0.000010123 0.000000598 0.000001629 16 1 0.000010895 0.000003482 0.000004734 17 6 0.000163834 0.000034810 0.000180701 18 1 0.000022510 0.000000881 0.000017750 19 1 0.000013393 0.000003822 0.000018684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426857 RMS 0.000104585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 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 25 Maximum DWI gradient std dev = 0.035190177 at pt 286 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.03971 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.305202 -0.103246 -0.900107 2 8 0 -3.169966 -1.002133 -0.247001 3 8 0 -2.042209 1.278932 -0.867766 4 6 0 2.441159 1.160966 -0.014543 5 6 0 1.211930 0.874678 0.745130 6 6 0 0.810322 -0.551257 0.874743 7 6 0 1.623829 -1.545685 0.153555 8 6 0 2.722587 -1.200948 -0.545032 9 6 0 3.150042 0.190932 -0.623118 10 1 0 2.746213 2.206692 -0.064401 11 1 0 1.296180 -2.582749 0.225139 12 1 0 3.327539 -1.939103 -1.069578 13 1 0 4.055933 0.405192 -1.187280 14 6 0 0.499103 1.881585 1.277046 15 1 0 0.776403 2.921516 1.181485 16 1 0 -0.418717 1.743081 1.830537 17 6 0 -0.241240 -0.946428 1.611989 18 1 0 -0.862470 -0.272881 2.184183 19 1 0 -0.544666 -1.978180 1.713876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407963 0.000000 3 O 1.407348 2.619244 0.000000 4 C 4.991032 6.018119 4.565358 0.000000 5 C 4.004168 4.869061 3.654350 1.473114 0.000000 6 C 3.613488 4.159843 3.810888 2.526294 1.487070 7 C 4.316030 4.841112 4.739345 2.832356 2.525426 8 C 5.158459 5.903434 5.381194 2.437059 2.873121 9 C 5.470188 6.442621 5.310656 1.346790 2.468985 10 H 5.617029 6.732835 4.943189 1.090453 2.187150 11 H 4.514871 4.761063 5.220331 3.922222 3.497326 12 H 5.926792 6.616050 6.263439 3.392521 3.960597 13 H 6.387880 7.421476 6.168699 2.134011 3.470299 14 C 4.067392 4.909237 3.379597 2.441122 1.343473 15 H 4.793589 5.745382 3.852542 2.702116 2.137670 16 H 3.797916 4.407010 3.183080 3.452834 2.142718 17 C 3.358797 3.469349 3.787466 3.779150 2.485875 18 H 3.409266 3.430306 3.621367 4.219511 2.773248 19 H 3.667120 3.419050 4.417724 4.664421 3.487535 6 7 8 9 10 6 C 0.000000 7 C 1.473361 0.000000 8 C 2.468728 1.346900 0.000000 9 C 2.875538 2.438931 1.458130 0.000000 10 H 3.497992 3.922701 3.441450 2.130383 0.000000 11 H 2.187465 1.089945 2.130065 3.442332 5.012502 12 H 3.470285 2.133884 1.089031 2.183548 4.305339 13 H 3.962413 3.393949 2.184028 1.088497 2.494319 14 C 2.485443 3.778018 4.214957 3.673746 2.637172 15 H 3.486458 4.661615 4.874751 4.043123 2.437900 16 H 2.772736 4.219033 4.917156 4.600611 3.717862 17 C 1.343680 2.442257 3.674478 4.217829 4.655891 18 H 2.142513 3.453283 4.600278 4.918975 4.922093 19 H 2.139217 2.706293 4.047432 4.880313 5.612959 11 12 13 14 15 11 H 0.000000 12 H 2.493390 0.000000 13 H 4.305689 2.457668 0.000000 14 C 4.655332 5.301354 4.572054 0.000000 15 H 5.610855 5.933060 4.764268 1.080501 0.000000 16 H 4.922496 6.000298 5.560544 1.080707 1.799524 17 C 2.639045 4.573006 5.303629 2.942439 4.022675 18 H 3.719289 5.560525 6.001436 2.705273 3.727664 19 H 2.443472 4.768974 5.938239 4.022196 5.102517 16 17 18 19 16 H 0.000000 17 C 2.704204 0.000000 18 H 2.094298 1.080277 0.000000 19 H 3.725219 1.080260 1.797285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705253 0.5582033 0.5108090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7696006835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131586589144E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-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 16 -0.000399398 0.000092841 -0.000255344 2 8 0.000213357 -0.000080045 -0.000158660 3 8 -0.000372784 0.000052070 -0.000010933 4 6 0.000080172 -0.000034798 0.000019869 5 6 0.000088186 -0.000002494 0.000050467 6 6 0.000067157 -0.000004906 0.000100888 7 6 0.000008367 -0.000001484 0.000033349 8 6 -0.000018626 -0.000030712 -0.000014929 9 6 0.000023770 -0.000040361 -0.000008165 10 1 0.000009070 -0.000005102 0.000002267 11 1 -0.000002002 0.000002327 0.000002869 12 1 -0.000009030 0.000000345 -0.000002237 13 1 0.000000078 -0.000005308 -0.000001914 14 6 0.000101208 0.000017256 0.000034247 15 1 0.000008992 0.000000378 0.000000768 16 1 0.000009801 0.000003229 0.000003768 17 6 0.000156987 0.000032498 0.000169609 18 1 0.000021681 0.000000587 0.000016381 19 1 0.000013014 0.000003679 0.000017699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399398 RMS 0.000098954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038038598 at pt 286 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.30897 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.313712 -0.099594 -0.908076 2 8 0 -3.162933 -1.011121 -0.252310 3 8 0 -2.060981 1.284207 -0.868321 4 6 0 2.446471 1.158947 -0.013031 5 6 0 1.217909 0.874673 0.748514 6 6 0 0.815822 -0.550862 0.881040 7 6 0 1.624497 -1.546257 0.155745 8 6 0 2.721616 -1.203144 -0.546197 9 6 0 3.151976 0.187883 -0.623880 10 1 0 2.753765 2.204021 -0.062465 11 1 0 1.294720 -2.582659 0.227236 12 1 0 3.323106 -1.941972 -1.073732 13 1 0 4.057241 0.400628 -1.189622 14 6 0 0.505948 1.882816 1.279198 15 1 0 0.783725 2.922431 1.181832 16 1 0 -0.411502 1.745659 1.833620 17 6 0 -0.231542 -0.944824 1.624807 18 1 0 -0.849237 -0.270328 2.199699 19 1 0 -0.535457 -1.976244 1.728622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407866 0.000000 3 O 1.407252 2.619598 0.000000 4 C 5.004435 6.019291 4.589590 0.000000 5 C 4.020675 4.873360 3.678722 1.473135 0.000000 6 C 3.632982 4.162549 3.834545 2.526226 1.487073 7 C 4.328283 4.834497 4.758464 2.832358 2.525389 8 C 5.167524 5.895012 5.400363 2.437097 2.873106 9 C 5.480616 6.438459 5.332598 1.346788 2.468960 10 H 5.630366 6.736505 4.967620 1.090437 2.187169 11 H 4.524967 4.750829 5.235803 3.922228 3.497253 12 H 5.932580 6.603781 6.280033 3.392533 3.960546 13 H 6.396760 7.416368 6.190040 2.134010 3.470288 14 C 4.082230 4.917426 3.399897 2.441203 1.343453 15 H 4.805671 5.753756 3.870305 2.702276 2.137661 16 H 3.813169 4.418293 3.199094 3.452877 2.142674 17 C 3.386051 3.481526 3.811970 3.778904 2.485833 18 H 3.439782 3.451712 3.646594 4.219087 2.773095 19 H 3.692720 3.429167 4.438680 4.664190 3.487496 6 7 8 9 10 6 C 0.000000 7 C 1.473369 0.000000 8 C 2.468710 1.346894 0.000000 9 C 2.875437 2.438904 1.458150 0.000000 10 H 3.497885 3.922683 3.441482 2.130391 0.000000 11 H 2.187465 1.089951 2.130093 3.442340 5.012489 12 H 3.470273 2.133888 1.089014 2.183561 4.305353 13 H 3.962293 3.393910 2.184027 1.088499 2.494345 14 C 2.485426 3.777809 4.214784 3.673686 2.637407 15 H 3.486441 4.661429 4.874616 4.043137 2.438328 16 H 2.772678 4.218681 4.916849 4.600473 3.718084 17 C 1.343640 2.442282 3.674389 4.217560 4.655552 18 H 2.142426 3.453274 4.600119 4.918564 4.921526 19 H 2.139174 2.706331 4.047346 4.880048 5.612627 11 12 13 14 15 11 H 0.000000 12 H 2.493460 0.000000 13 H 4.305695 2.457675 0.000000 14 C 4.655025 5.301101 4.572050 0.000000 15 H 5.610561 5.932828 4.764367 1.080482 0.000000 16 H 4.921992 5.999885 5.560465 1.080699 1.799497 17 C 2.639164 4.572957 5.303293 2.942599 4.022768 18 H 3.719415 5.560414 6.000935 2.705527 3.727779 19 H 2.443655 4.768948 5.937891 4.022294 5.102572 16 17 18 19 16 H 0.000000 17 C 2.704568 0.000000 18 H 2.095192 1.080275 0.000000 19 H 3.725447 1.080263 1.797366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630036 0.5557892 0.5090338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5097083775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132035897554E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000371408 0.000092526 -0.000227105 2 8 0.000213631 -0.000067182 -0.000161388 3 8 -0.000360003 0.000043539 -0.000002576 4 6 0.000074252 -0.000033758 0.000017250 5 6 0.000080730 -0.000003067 0.000044887 6 6 0.000061301 -0.000005794 0.000095333 7 6 0.000008041 -0.000002384 0.000032869 8 6 -0.000017302 -0.000030324 -0.000011758 9 6 0.000022357 -0.000039460 -0.000006960 10 1 0.000008374 -0.000004904 0.000001936 11 1 -0.000001831 0.000002149 0.000002903 12 1 -0.000008455 0.000000237 -0.000001725 13 1 0.000000094 -0.000005157 -0.000001655 14 6 0.000091246 0.000015638 0.000025760 15 1 0.000008011 0.000000163 0.000000037 16 1 0.000008831 0.000003016 0.000002894 17 6 0.000148940 0.000030767 0.000157729 18 1 0.000020699 0.000000391 0.000014959 19 1 0.000012493 0.000003604 0.000016609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371408 RMS 0.000093423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041207273 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.57823 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.321967 -0.095798 -0.915778 2 8 0 -3.155482 -1.020151 -0.258013 3 8 0 -2.080158 1.289629 -0.868442 4 6 0 2.451697 1.156854 -0.011631 5 6 0 1.223737 0.874623 0.751680 6 6 0 0.821253 -0.550514 0.887256 7 6 0 1.625163 -1.546908 0.158033 8 6 0 2.720682 -1.205442 -0.547196 9 6 0 3.153911 0.184731 -0.624580 10 1 0 2.761201 2.201275 -0.060717 11 1 0 1.293281 -2.582646 0.229504 12 1 0 3.318767 -1.944965 -1.077587 13 1 0 4.058596 0.395934 -1.191830 14 6 0 0.512494 1.884025 1.280884 15 1 0 0.790681 2.923329 1.181588 16 1 0 -0.404649 1.748237 1.836134 17 6 0 -0.221908 -0.943234 1.637494 18 1 0 -0.836067 -0.267772 2.215030 19 1 0 -0.526254 -1.974327 1.743325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407776 0.000000 3 O 1.407167 2.619930 0.000000 4 C 5.017418 6.020009 4.614051 0.000000 5 C 4.036601 4.877213 3.703072 1.473154 0.000000 6 C 3.652058 4.164927 3.858340 2.526154 1.487074 7 C 4.340349 4.827539 4.777970 2.832362 2.525345 8 C 5.176434 5.886192 5.420022 2.437135 2.873081 9 C 5.490786 6.433860 5.354974 1.346787 2.468929 10 H 5.643250 6.739708 4.992222 1.090421 2.187189 11 H 4.534987 4.740312 5.251675 3.922236 3.497172 12 H 5.938306 6.591121 6.297200 3.392544 3.960485 13 H 6.405434 7.410819 6.211890 2.134009 3.470274 14 C 4.096241 4.925088 3.419760 2.441286 1.343434 15 H 4.816913 5.761571 3.887586 2.702439 2.137652 16 H 3.827479 4.429053 3.214403 3.452923 2.142635 17 C 3.412857 3.493526 3.836468 3.778643 2.485791 18 H 3.469789 3.472996 3.671656 4.218646 2.772950 19 H 3.718102 3.439279 4.459748 4.663942 3.487455 6 7 8 9 10 6 C 0.000000 7 C 1.473377 0.000000 8 C 2.468687 1.346888 0.000000 9 C 2.875330 2.438878 1.458169 0.000000 10 H 3.497770 3.922666 3.441516 2.130402 0.000000 11 H 2.187467 1.089958 2.130123 3.442350 5.012477 12 H 3.470256 2.133893 1.088997 2.183574 4.305370 13 H 3.962165 3.393871 2.184027 1.088501 2.494375 14 C 2.485408 3.777582 4.214591 3.673618 2.637655 15 H 3.486424 4.661228 4.874459 4.043145 2.438777 16 H 2.772627 4.218310 4.916521 4.600327 3.718319 17 C 1.343603 2.442314 3.674296 4.217277 4.655191 18 H 2.142344 3.453271 4.599955 4.918137 4.920931 19 H 2.139129 2.706369 4.047254 4.879766 5.612271 11 12 13 14 15 11 H 0.000000 12 H 2.493535 0.000000 13 H 4.305705 2.457683 0.000000 14 C 4.654694 5.300822 4.572042 0.000000 15 H 5.610244 5.932569 4.764463 1.080464 0.000000 16 H 4.921461 5.999445 5.560382 1.080691 1.799468 17 C 2.639300 4.572909 5.302938 2.942773 4.022872 18 H 3.719554 5.560301 6.000411 2.705823 3.727927 19 H 2.443853 4.768920 5.937518 4.022403 5.102637 16 17 18 19 16 H 0.000000 17 C 2.704972 0.000000 18 H 2.096181 1.080274 0.000000 19 H 3.725706 1.080268 1.797448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557220 0.5534487 0.5072822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2562996181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132459084493E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000343200 0.000092188 -0.000198827 2 8 0.000213280 -0.000054758 -0.000163857 3 8 -0.000347887 0.000033575 0.000005401 4 6 0.000068789 -0.000032688 0.000014816 5 6 0.000073709 -0.000003295 0.000039559 6 6 0.000055523 -0.000006138 0.000089272 7 6 0.000007459 -0.000003124 0.000032134 8 6 -0.000015967 -0.000029935 -0.000008687 9 6 0.000021197 -0.000038677 -0.000005672 10 1 0.000007733 -0.000004726 0.000001625 11 1 -0.000001696 0.000002002 0.000002907 12 1 -0.000007866 0.000000100 -0.000001239 13 1 0.000000130 -0.000005035 -0.000001388 14 6 0.000082386 0.000014310 0.000018162 15 1 0.000007163 -0.000000038 -0.000000582 16 1 0.000007977 0.000002843 0.000002102 17 6 0.000139842 0.000029533 0.000145316 18 1 0.000019584 0.000000282 0.000013519 19 1 0.000011845 0.000003581 0.000015441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347887 RMS 0.000088049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 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 27 Maximum DWI gradient std dev = 0.044766500 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.84749 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.329928 -0.091868 -0.923172 2 8 0 -3.147600 -1.029251 -0.264140 3 8 0 -2.099789 1.295184 -0.868087 4 6 0 2.456855 1.154684 -0.010346 5 6 0 1.229420 0.874542 0.754612 6 6 0 0.826581 -0.550190 0.893354 7 6 0 1.625807 -1.547631 0.160409 8 6 0 2.719785 -1.207857 -0.548013 9 6 0 3.155863 0.181457 -0.625202 10 1 0 2.768550 2.198449 -0.059163 11 1 0 1.291828 -2.582699 0.231933 12 1 0 3.314531 -1.948106 -1.081104 13 1 0 4.060024 0.391078 -1.193879 14 6 0 0.518776 1.885233 1.282109 15 1 0 0.797332 2.924225 1.180782 16 1 0 -0.398126 1.750850 1.838085 17 6 0 -0.212412 -0.941613 1.649962 18 1 0 -0.823047 -0.265156 2.230062 19 1 0 -0.517159 -1.972378 1.757885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407692 0.000000 3 O 1.407093 2.620239 0.000000 4 C 5.029953 6.020290 4.638800 0.000000 5 C 4.051896 4.880634 3.727429 1.473173 0.000000 6 C 3.670610 4.166942 3.882232 2.526076 1.487074 7 C 4.352153 4.820205 4.797861 2.832367 2.525297 8 C 5.185149 5.876962 5.440216 2.437174 2.873048 9 C 5.500672 6.428828 5.377849 1.346785 2.468894 10 H 5.655664 6.742469 5.017068 1.090405 2.187209 11 H 4.544845 4.729462 5.267930 3.922246 3.497085 12 H 5.943945 6.578059 6.314996 3.392556 3.960415 13 H 6.413891 7.404836 6.234328 2.134009 3.470256 14 C 4.109417 4.932283 3.439242 2.441372 1.343415 15 H 4.827338 5.768904 3.904479 2.702606 2.137644 16 H 3.840834 4.439360 3.229033 3.452973 2.142600 17 C 3.439035 3.505253 3.860833 3.778369 2.485750 18 H 3.499086 3.494057 3.696385 4.218190 2.772812 19 H 3.743062 3.449245 4.480782 4.663681 3.487413 6 7 8 9 10 6 C 0.000000 7 C 1.473384 0.000000 8 C 2.468660 1.346883 0.000000 9 C 2.875217 2.438853 1.458189 0.000000 10 H 3.497649 3.922651 3.441551 2.130415 0.000000 11 H 2.187470 1.089965 2.130157 3.442364 5.012467 12 H 3.470237 2.133898 1.088980 2.183589 4.305389 13 H 3.962030 3.393832 2.184028 1.088504 2.494409 14 C 2.485390 3.777339 4.214379 3.673544 2.637916 15 H 3.486407 4.661012 4.874285 4.043146 2.439245 16 H 2.772582 4.217924 4.916175 4.600175 3.718566 17 C 1.343568 2.442351 3.674202 4.216982 4.654808 18 H 2.142267 3.453273 4.599787 4.917695 4.920312 19 H 2.139082 2.706409 4.047155 4.879468 5.611893 11 12 13 14 15 11 H 0.000000 12 H 2.493612 0.000000 13 H 4.305717 2.457694 0.000000 14 C 4.654342 5.300520 4.572030 0.000000 15 H 5.609907 5.932287 4.764558 1.080446 0.000000 16 H 4.920905 5.998980 5.560296 1.080683 1.799437 17 C 2.639452 4.572863 5.302566 2.942960 4.022986 18 H 3.719707 5.560188 5.999867 2.706155 3.728105 19 H 2.444065 4.768888 5.937124 4.022523 5.102711 16 17 18 19 16 H 0.000000 17 C 2.705409 0.000000 18 H 2.097256 1.080271 0.000000 19 H 3.725993 1.080275 1.797533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487108 0.5511868 0.5055548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0098564278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_IRC_of_afterfreeze_TSopt_test1.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132856762945E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000315244 0.000092009 -0.000170915 2 8 0.000212424 -0.000042635 -0.000166090 3 8 -0.000336216 0.000022038 0.000013121 4 6 0.000063766 -0.000031597 0.000012572 5 6 0.000067116 -0.000003224 0.000034475 6 6 0.000049888 -0.000006013 0.000082843 7 6 0.000006643 -0.000003709 0.000031172 8 6 -0.000014639 -0.000029523 -0.000005763 9 6 0.000020246 -0.000037996 -0.000004338 10 1 0.000007149 -0.000004565 0.000001342 11 1 -0.000001595 0.000001891 0.000002879 12 1 -0.000007267 -0.000000060 -0.000000784 13 1 0.000000187 -0.000004936 -0.000001114 14 6 0.000074520 0.000013262 0.000011359 15 1 0.000006438 -0.000000216 -0.000001104 16 1 0.000007224 0.000002705 0.000001385 17 6 0.000129919 0.000028718 0.000132660 18 1 0.000018355 0.000000247 0.000012082 19 1 0.000011085 0.000003602 0.000014219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336216 RMS 0.000082915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 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 27 Maximum DWI gradient std dev = 0.048837105 at pt 381 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.11675 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11675 2 -0.00952 -11.84749 3 -0.00948 -11.57823 4 -0.00943 -11.30897 5 -0.00938 -11.03971 6 -0.00933 -10.77045 7 -0.00928 -10.50119 8 -0.00922 -10.23192 9 -0.00917 -9.96266 10 -0.00910 -9.69341 11 -0.00904 -9.42415 12 -0.00897 -9.15489 13 -0.00890 -8.88563 14 -0.00882 -8.61637 15 -0.00874 -8.34710 16 -0.00865 -8.07783 17 -0.00856 -7.80856 18 -0.00846 -7.53929 19 -0.00835 -7.27001 20 -0.00823 -7.00073 21 -0.00811 -6.73144 22 -0.00798 -6.46216 23 -0.00784 -6.19288 24 -0.00768 -5.92360 25 -0.00752 -5.65432 26 -0.00734 -5.38504 27 -0.00716 -5.11576 28 -0.00695 -4.84648 29 -0.00673 -4.57721 30 -0.00649 -4.30793 31 -0.00623 -4.03866 32 -0.00595 -3.76939 33 -0.00564 -3.50012 34 -0.00531 -3.23086 35 -0.00494 -2.96159 36 -0.00454 -2.69233 37 -0.00411 -2.42308 38 -0.00365 -2.15383 39 -0.00315 -1.88458 40 -0.00262 -1.61533 41 -0.00207 -1.34608 42 -0.00151 -1.07684 43 -0.00098 -0.80761 44 -0.00050 -0.53839 45 -0.00015 -0.26920 46 0.00000 0.00000 47 -0.00020 0.26920 48 -0.00092 0.53835 49 -0.00238 0.80755 50 -0.00480 1.07677 51 -0.00830 1.34602 52 -0.01288 1.61527 53 -0.01836 1.88453 54 -0.02448 2.15379 55 -0.03092 2.42305 56 -0.03736 2.69230 57 -0.04348 2.96152 58 -0.04900 3.23065 59 -0.05368 3.49958 60 -0.05742 3.76806 61 -0.06031 4.03613 62 -0.06254 4.30431 63 -0.06427 4.57254 64 -0.06563 4.84080 65 -0.06675 5.10937 66 -0.06767 5.37819 67 -0.06845 5.64712 68 -0.06911 5.91604 69 -0.06967 6.18491 70 -0.07015 6.45373 71 -0.07056 6.72257 72 -0.07092 6.99150 73 -0.07125 7.26052 74 -0.07156 7.52961 75 -0.07183 7.79876 76 -0.07210 8.06794 77 -0.07234 8.33713 78 -0.07257 8.60634 79 -0.07278 8.87556 80 -0.07299 9.14479 81 -0.07318 9.41403 82 -0.07336 9.68327 83 -0.07353 9.95253 84 -0.07370 10.22179 85 -0.07385 10.49106 86 -0.07400 10.76033 87 -0.07414 11.02961 88 -0.07426 11.29888 89 -0.07439 11.56816 90 -0.07450 11.83744 91 -0.07460 12.10672 92 -0.07470 12.37601 93 -0.07479 12.64529 94 -0.07487 12.91457 95 -0.07494 13.18385 96 -0.07500 13.45313 97 -0.07506 13.72241 98 -0.07510 13.99169 99 -0.07514 14.26098 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.329928 -0.091868 -0.923172 2 8 0 -3.147600 -1.029251 -0.264140 3 8 0 -2.099789 1.295184 -0.868087 4 6 0 2.456855 1.154684 -0.010346 5 6 0 1.229420 0.874542 0.754612 6 6 0 0.826581 -0.550190 0.893354 7 6 0 1.625807 -1.547631 0.160409 8 6 0 2.719785 -1.207857 -0.548013 9 6 0 3.155863 0.181457 -0.625202 10 1 0 2.768550 2.198449 -0.059163 11 1 0 1.291828 -2.582699 0.231933 12 1 0 3.314531 -1.948106 -1.081104 13 1 0 4.060024 0.391078 -1.193879 14 6 0 0.518776 1.885233 1.282109 15 1 0 0.797332 2.924225 1.180782 16 1 0 -0.398126 1.750850 1.838085 17 6 0 -0.212412 -0.941613 1.649962 18 1 0 -0.823047 -0.265156 2.230062 19 1 0 -0.517159 -1.972378 1.757885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407692 0.000000 3 O 1.407093 2.620239 0.000000 4 C 5.029953 6.020290 4.638800 0.000000 5 C 4.051896 4.880634 3.727429 1.473173 0.000000 6 C 3.670610 4.166942 3.882232 2.526076 1.487074 7 C 4.352153 4.820205 4.797861 2.832367 2.525297 8 C 5.185149 5.876962 5.440216 2.437174 2.873048 9 C 5.500672 6.428828 5.377849 1.346785 2.468894 10 H 5.655664 6.742469 5.017068 1.090405 2.187209 11 H 4.544845 4.729462 5.267930 3.922246 3.497085 12 H 5.943945 6.578059 6.314996 3.392556 3.960415 13 H 6.413891 7.404836 6.234328 2.134009 3.470256 14 C 4.109417 4.932283 3.439242 2.441372 1.343415 15 H 4.827338 5.768904 3.904479 2.702606 2.137644 16 H 3.840834 4.439360 3.229033 3.452973 2.142600 17 C 3.439035 3.505253 3.860833 3.778369 2.485750 18 H 3.499086 3.494057 3.696385 4.218190 2.772812 19 H 3.743062 3.449245 4.480782 4.663681 3.487413 6 7 8 9 10 6 C 0.000000 7 C 1.473384 0.000000 8 C 2.468660 1.346883 0.000000 9 C 2.875217 2.438853 1.458189 0.000000 10 H 3.497649 3.922651 3.441551 2.130415 0.000000 11 H 2.187470 1.089965 2.130157 3.442364 5.012467 12 H 3.470237 2.133898 1.088980 2.183589 4.305389 13 H 3.962030 3.393832 2.184028 1.088504 2.494409 14 C 2.485390 3.777339 4.214379 3.673544 2.637916 15 H 3.486407 4.661012 4.874285 4.043146 2.439245 16 H 2.772582 4.217924 4.916175 4.600175 3.718566 17 C 1.343568 2.442351 3.674202 4.216982 4.654808 18 H 2.142267 3.453273 4.599787 4.917695 4.920312 19 H 2.139082 2.706409 4.047155 4.879468 5.611893 11 12 13 14 15 11 H 0.000000 12 H 2.493612 0.000000 13 H 4.305717 2.457694 0.000000 14 C 4.654342 5.300520 4.572030 0.000000 15 H 5.609907 5.932287 4.764558 1.080446 0.000000 16 H 4.920905 5.998980 5.560296 1.080683 1.799437 17 C 2.639452 4.572863 5.302566 2.942960 4.022986 18 H 3.719707 5.560188 5.999867 2.706155 3.728105 19 H 2.444065 4.768888 5.937124 4.022523 5.102711 16 17 18 19 16 H 0.000000 17 C 2.705409 0.000000 18 H 2.097256 1.080271 0.000000 19 H 3.725993 1.080275 1.797533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487108 0.5511868 0.5055548 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 1 1 S 1S 0.63384 0.00292 -0.00392 0.00334 0.00033 2 1PX -0.11933 -0.19767 0.00407 -0.00784 -0.00539 3 1PY 0.09410 -0.43733 -0.00510 0.00318 0.00045 4 1PZ 0.14573 0.11432 0.00275 -0.00513 -0.00190 5 1D 0 -0.04959 0.02133 0.00079 -0.00100 -0.00031 6 1D+1 -0.03141 -0.03209 0.00024 -0.00068 -0.00054 7 1D-1 -0.03581 -0.04020 0.00008 -0.00047 -0.00024 8 1D+2 -0.06672 0.04807 0.00120 -0.00121 -0.00012 9 1D-2 0.07008 0.02650 -0.00049 0.00081 0.00074 10 2 O 1S 0.44705 0.58727 -0.00012 0.00484 0.00610 11 1PX 0.13801 0.11213 0.00086 -0.00146 -0.00103 12 1PY 0.19339 0.10663 -0.00113 0.00189 0.00156 13 1PZ -0.10365 -0.09520 0.00112 -0.00297 -0.00198 14 3 O 1S 0.45222 -0.58341 -0.00964 0.00777 0.00064 15 1PX -0.06273 0.01655 0.00245 -0.00409 -0.00030 16 1PY -0.25286 0.17719 0.00331 -0.00236 0.00049 17 1PZ 0.01171 0.02091 0.00143 -0.00326 0.00007 18 4 C 1S 0.00078 -0.00284 0.34854 0.13741 0.38019 19 1PX -0.00061 0.00091 -0.03778 0.12330 -0.03275 20 1PY -0.00027 0.00062 -0.11143 -0.10148 0.00985 21 1PZ 0.00023 -0.00031 0.00761 -0.09674 0.01987 22 5 C 1S 0.00386 -0.00534 0.38986 -0.29951 0.30710 23 1PX -0.00204 0.00121 0.02753 0.14921 0.05662 24 1PY -0.00083 -0.00012 -0.05776 -0.03281 0.19505 25 1PZ 0.00025 0.00030 -0.02542 -0.10122 -0.02120 26 6 C 1S 0.00644 -0.00296 0.39372 -0.30492 -0.30154 27 1PX -0.00367 -0.00047 0.05093 0.13524 0.05271 28 1PY 0.00053 -0.00186 0.02765 -0.06456 0.19653 29 1PZ -0.00009 0.00063 -0.03498 -0.10610 -0.01632 30 7 C 1S 0.00184 -0.00154 0.35225 0.13571 -0.37736 31 1PX -0.00111 -0.00026 0.03270 0.15541 0.02772 32 1PY 0.00076 -0.00099 0.11395 0.00312 -0.01096 33 1PZ 0.00048 0.00010 -0.00442 -0.10903 -0.02395 34 8 C 1S 0.00048 -0.00168 0.33618 0.37055 -0.17394 35 1PX -0.00041 0.00043 -0.07567 -0.00355 0.09962 36 1PY 0.00016 -0.00057 0.07561 0.06486 0.09166 37 1PZ 0.00024 -0.00034 0.06442 0.01259 -0.05579 38 9 C 1S 0.00035 -0.00193 0.33320 0.36821 0.17402 39 1PX -0.00031 0.00079 -0.10426 -0.04048 -0.03150 40 1PY -0.00003 -0.00007 -0.01360 -0.05044 0.13790 41 1PZ 0.00016 -0.00048 0.06761 0.01929 0.04068 42 10 H 1S 0.00022 -0.00097 0.10883 0.03206 0.17538 43 11 H 1S 0.00088 -0.00017 0.11036 0.03127 -0.17436 44 12 H 1S 0.00006 -0.00043 0.09944 0.14388 -0.07032 45 13 H 1S 0.00003 -0.00051 0.09808 0.14232 0.06974 46 14 C 1S 0.00335 -0.00439 0.18746 -0.33189 0.30928 47 1PX -0.00078 0.00031 0.05327 -0.03029 0.08662 48 1PY -0.00167 0.00154 -0.08340 0.10054 -0.03997 49 1PZ -0.00039 0.00107 -0.04057 0.02538 -0.05792 50 15 H 1S 0.00086 -0.00149 0.06205 -0.11235 0.13978 51 16 H 1S 0.00314 -0.00276 0.06710 -0.14767 0.09166 52 17 C 1S 0.00876 0.00084 0.18957 -0.33641 -0.30289 53 1PX -0.00222 -0.00186 0.08299 -0.07288 -0.08441 54 1PY 0.00210 -0.00147 0.03576 -0.06502 0.02145 55 1PZ -0.00342 -0.00006 -0.06029 0.05114 0.06866 56 18 H 1S 0.00617 0.00045 0.06764 -0.14910 -0.08898 57 19 H 1S 0.00398 0.00184 0.06263 -0.11389 -0.13684 6 7 8 9 10 O O O O O Eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 1 1 S 1S -0.00097 0.00051 -0.00028 -0.52009 0.01530 2 1PX -0.00508 0.00671 -0.00212 -0.03908 -0.00246 3 1PY 0.00086 -0.00149 0.00105 0.03034 -0.00049 4 1PZ -0.00295 0.00737 -0.00279 0.04831 -0.00623 5 1D 0 -0.00043 0.00105 -0.00043 -0.00811 -0.00044 6 1D+1 -0.00052 0.00062 -0.00022 -0.00642 -0.00011 7 1D-1 -0.00011 0.00056 -0.00008 -0.00522 0.00037 8 1D+2 -0.00009 0.00071 0.00011 -0.01103 0.00061 9 1D-2 0.00077 -0.00063 0.00049 0.01114 0.00046 10 2 O 1S 0.00606 -0.00575 0.00329 0.52049 -0.01186 11 1PX -0.00216 0.00379 -0.00297 -0.18058 0.00147 12 1PY 0.00098 -0.00036 0.00049 -0.19134 0.00640 13 1PZ -0.00233 0.00423 -0.00244 0.14844 -0.00943 14 3 O 1S 0.00196 -0.00454 -0.00076 0.51984 -0.01431 15 1PX 0.00009 0.00429 -0.00079 0.03975 -0.00051 16 1PY 0.00111 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-0.16154 0.06646 0.16576 0.00493 0.16213 37 1PZ 0.05050 -0.11754 -0.07278 0.00076 0.04191 38 9 C 1S -0.28936 0.28485 0.08973 0.00790 0.24178 39 1PX 0.00046 0.11080 0.02201 0.00372 0.11135 40 1PY -0.20057 -0.17102 -0.22396 0.00259 0.11220 41 1PZ -0.03161 -0.10152 -0.04854 -0.00167 -0.05646 42 10 H 1S -0.11635 -0.08719 -0.24922 -0.00212 -0.07901 43 11 H 1S 0.11563 -0.08907 -0.25088 0.00144 0.07930 44 12 H 1S 0.14246 0.19428 0.04216 -0.00468 -0.19533 45 13 H 1S -0.14163 0.19322 0.04187 0.00628 0.19812 46 14 C 1S 0.35253 0.29218 -0.17217 0.00757 0.25778 47 1PX 0.02669 -0.08296 -0.00196 -0.00506 -0.15558 48 1PY -0.02007 0.03771 -0.18597 0.00402 0.12394 49 1PZ -0.01935 0.05736 -0.01396 0.00325 0.10365 50 15 H 1S 0.15592 0.14044 -0.18569 0.00515 0.16645 51 16 H 1S 0.13995 0.19670 -0.07776 0.00688 0.21225 52 17 C 1S -0.34606 0.29898 -0.17494 -0.00071 -0.25609 53 1PX -0.03140 -0.08422 0.09251 0.00982 0.17522 54 1PY 0.00059 0.02153 0.15541 -0.00199 0.00446 55 1PZ 0.02402 0.06565 -0.05210 0.00083 -0.14043 56 18 H 1S -0.13664 0.20048 -0.07956 -0.00450 -0.21263 57 19 H 1S -0.15278 0.14368 -0.18731 -0.00110 -0.16445 11 12 13 14 15 O O O O O Eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 1 1 S 1S 0.00140 -0.00320 0.00120 -0.00125 -0.12353 2 1PX -0.00813 0.01563 -0.01100 0.43673 -0.31872 3 1PY 0.00115 0.00095 0.00225 -0.08812 0.23837 4 1PZ -0.01503 0.02387 -0.01131 0.41790 0.38293 5 1D 0 -0.00174 0.00227 -0.00131 0.03805 0.04759 6 1D+1 -0.00020 0.00035 -0.00013 0.00412 -0.02134 7 1D-1 -0.00084 0.00203 0.00033 0.00936 0.05706 8 1D+2 -0.00038 0.00108 0.00092 -0.01662 0.05450 9 1D-2 0.00050 0.00025 0.00030 0.01842 -0.07579 10 2 O 1S 0.00284 0.00118 0.00038 0.00003 -0.09225 11 1PX -0.00897 0.00863 -0.01203 0.39685 -0.19393 12 1PY -0.00136 0.00152 0.00330 -0.07978 0.44623 13 1PZ -0.01144 0.01806 -0.01298 0.37899 0.29589 14 3 O 1S 0.00025 -0.00314 -0.00095 -0.00004 -0.08471 15 1PX -0.00688 0.01505 -0.00737 0.39489 -0.39140 16 1PY -0.00107 -0.00304 0.00157 -0.08118 0.01549 17 1PZ -0.01372 0.02381 -0.00677 0.37847 0.41225 18 4 C 1S 0.01213 0.06818 0.17426 0.00510 -0.00054 19 1PX 0.03151 0.25459 0.05499 -0.02167 -0.00572 20 1PY 0.28780 0.01062 0.21173 0.02116 0.00846 21 1PZ 0.02160 -0.16095 0.00432 0.00002 0.01101 22 5 C 1S 0.09917 -0.02356 -0.21537 -0.00290 0.00158 23 1PX -0.08056 -0.20575 0.10081 -0.00011 0.01301 24 1PY 0.11535 -0.20322 -0.12022 0.00090 -0.00228 25 1PZ 0.06942 0.12028 -0.05915 -0.03623 0.00173 26 6 C 1S 0.10148 -0.02682 0.20998 0.00751 0.00399 27 1PX -0.13021 -0.05841 -0.12621 -0.01396 0.01499 28 1PY -0.04136 0.29787 -0.03677 -0.00874 -0.00501 29 1PZ 0.08641 0.07376 0.10691 -0.04614 0.00250 30 7 C 1S 0.00631 0.07330 -0.17279 -0.00487 0.00293 31 1PX -0.13377 0.18568 0.09274 -0.03090 -0.00584 32 1PY -0.25329 -0.17304 0.20366 0.01252 0.00196 33 1PZ 0.05493 -0.16541 -0.02334 -0.00152 0.01313 34 8 C 1S 0.03099 -0.03283 0.18411 0.00449 -0.00160 35 1PX 0.23319 -0.18190 0.08144 0.01598 0.01093 36 1PY -0.23311 -0.25883 -0.11831 0.00364 0.00152 37 1PZ -0.19720 0.08169 -0.07213 -0.02711 -0.00092 38 9 C 1S 0.02739 -0.02588 -0.18663 -0.00611 -0.00033 39 1PX 0.31406 0.00635 -0.13825 0.00293 0.01320 40 1PY 0.03712 0.32474 -0.03200 -0.01622 -0.00827 41 1PZ -0.20564 0.04852 0.09146 -0.01840 -0.00497 42 10 H 1S 0.18807 0.08494 0.24299 0.01298 0.00415 43 11 H 1S 0.18587 0.09193 -0.24598 -0.00379 0.00179 44 12 H 1S 0.26820 0.00571 0.20394 0.01643 0.00318 45 13 H 1S 0.26065 0.01313 -0.21052 0.00326 0.00850 46 14 C 1S -0.09067 -0.03260 0.03610 -0.00649 -0.00239 47 1PX 0.18110 -0.22257 -0.14637 -0.01407 0.00248 48 1PY -0.16091 -0.22499 0.30850 0.01460 0.00655 49 1PZ -0.12267 0.12580 0.12184 -0.01649 0.00476 50 15 H 1S -0.10413 -0.19702 0.19102 0.00570 0.00323 51 16 H 1S -0.18130 0.17611 0.11616 0.00154 0.00053 52 17 C 1S -0.09071 -0.03358 -0.03399 -0.01898 -0.00183 53 1PX 0.21939 -0.06385 0.26575 -0.02071 -0.00063 54 1PY 0.02386 0.32634 0.16848 -0.00510 0.00353 55 1PZ -0.17161 0.08634 -0.18014 -0.04082 0.01027 56 18 H 1S -0.18402 0.17847 -0.11025 -0.01384 0.00668 57 19 H 1S -0.10728 -0.19557 -0.19306 -0.00263 -0.00316 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50565 -0.49248 1 1 S 1S 0.00078 0.00046 -0.00375 -0.00012 0.00098 2 1PX -0.14423 0.00130 0.00491 0.01188 0.02742 3 1PY -0.33141 -0.00358 -0.00034 -0.00622 -0.00811 4 1PZ 0.08100 -0.00261 0.02483 0.00574 0.01902 5 1D 0 0.01501 -0.00009 0.00237 0.00063 0.00077 6 1D+1 -0.02319 -0.00010 -0.00103 -0.00033 -0.00033 7 1D-1 -0.02995 -0.00137 0.00123 -0.00220 -0.00217 8 1D+2 0.03465 -0.00069 0.00112 -0.00144 -0.00713 9 1D-2 0.02036 0.00041 -0.00061 0.00164 0.00367 10 2 O 1S -0.33201 -0.00128 -0.00519 -0.00070 -0.00057 11 1PX 0.36454 0.00553 0.01255 0.01637 0.04605 12 1PY 0.28927 -0.00224 0.01397 -0.00365 -0.01628 13 1PZ -0.32118 -0.00219 0.01693 0.00545 0.02283 14 3 O 1S 0.33460 0.00274 0.00203 0.00354 -0.00036 15 1PX 0.02539 0.00140 0.00411 0.01194 0.02770 16 1PY 0.55528 0.00304 0.00245 0.00116 -0.01500 17 1PZ 0.09171 -0.00626 0.02430 -0.00263 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19 H 1S 0.00104 0.02813 -0.08338 -0.30753 0.03983 21 22 23 24 25 O O O O O Eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 1 1 S 1S -0.00140 -0.00133 -0.00041 -0.00003 -0.00043 2 1PX 0.00294 0.00167 -0.00074 0.03074 -0.00048 3 1PY 0.00082 0.00142 -0.00575 0.06458 0.00021 4 1PZ 0.01030 0.00040 0.00274 -0.01756 0.00179 5 1D 0 0.00176 0.00924 -0.06121 0.05166 -0.00165 6 1D+1 -0.00090 -0.00621 0.02918 -0.08191 0.00054 7 1D-1 -0.00195 -0.02157 0.14108 -0.09415 0.00453 8 1D+2 -0.00213 -0.00668 0.07542 0.13376 0.00315 9 1D-2 -0.00241 -0.01200 0.11454 0.07896 0.00351 10 2 O 1S -0.00145 -0.00075 0.00008 -0.00259 -0.00054 11 1PX 0.01588 0.05824 -0.47229 -0.22271 -0.01649 12 1PY 0.00205 0.00968 0.05044 0.59194 0.00570 13 1PZ 0.01895 0.07113 -0.49137 0.27309 -0.01280 14 3 O 1S -0.00016 0.00137 0.00029 0.00342 0.00048 15 1PX -0.00744 -0.04250 0.44997 0.52264 0.01438 16 1PY -0.00167 0.01567 -0.10656 0.06965 -0.00314 17 1PZ 0.00183 -0.08025 0.50588 -0.44559 0.01666 18 4 C 1S -0.07138 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37 38 39 40 V V V V V Eigenvalues -- 0.10841 0.14048 0.14331 0.15450 0.16785 1 1 S 1S -0.00008 -0.00005 0.00004 0.00003 -0.00002 2 1PX 0.30482 -0.00049 0.00033 -0.00016 0.00017 3 1PY 0.67285 -0.00035 -0.00014 -0.00053 0.00074 4 1PZ -0.17575 0.00003 -0.00037 0.00040 -0.00036 5 1D 0 0.08246 -0.00017 0.00010 -0.00003 0.00018 6 1D+1 -0.12017 0.00011 -0.00018 0.00015 -0.00014 7 1D-1 -0.15246 0.00003 -0.00009 0.00005 -0.00003 8 1D+2 0.17992 -0.00008 -0.00027 -0.00024 0.00029 9 1D-2 0.09477 0.00004 0.00015 -0.00024 0.00012 10 2 O 1S 0.19537 -0.00018 0.00003 -0.00009 0.00018 11 1PX 0.24829 -0.00018 0.00003 -0.00009 0.00026 12 1PY 0.10779 0.00007 -0.00001 -0.00022 0.00005 13 1PZ -0.23883 0.00022 0.00003 0.00032 -0.00033 14 3 O 1S -0.19495 0.00008 -0.00009 0.00012 -0.00012 15 1PX -0.04968 0.00009 0.00014 0.00005 0.00003 16 1PY 0.33496 -0.00025 -0.00014 -0.00025 0.00035 17 1PZ 0.12418 -0.00017 -0.00018 -0.00026 0.00038 18 4 C 1S -0.00047 -0.05849 -0.16868 -0.12490 0.15888 19 1PX 0.00458 0.10204 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-- 0.18932 0.19696 0.19876 0.21170 0.21517 1 1 S 1S 0.00011 0.00014 -0.00035 -0.00020 -0.00011 2 1PX -0.00022 0.00051 -0.00081 -0.00029 -0.00009 3 1PY 0.00019 0.00024 -0.00013 0.00056 -0.00018 4 1PZ 0.00028 0.00042 -0.00055 -0.00054 -0.00028 5 1D 0 0.00002 -0.00008 -0.00006 0.00024 0.00008 6 1D+1 0.00007 -0.00014 0.00023 0.00008 0.00003 7 1D-1 0.00010 0.00006 -0.00011 -0.00009 -0.00006 8 1D+2 0.00031 0.00029 -0.00016 0.00030 -0.00037 9 1D-2 -0.00023 0.00011 -0.00006 0.00010 0.00011 10 2 O 1S 0.00002 0.00003 -0.00006 0.00011 0.00000 11 1PX 0.00026 -0.00021 0.00007 0.00029 -0.00007 12 1PY -0.00001 0.00002 0.00004 0.00009 -0.00015 13 1PZ 0.00020 -0.00036 0.00017 -0.00009 -0.00001 14 3 O 1S 0.00007 -0.00006 0.00004 -0.00002 -0.00004 15 1PX 0.00009 -0.00002 -0.00008 0.00017 0.00004 16 1PY 0.00011 0.00020 -0.00018 0.00011 -0.00011 17 1PZ 0.00030 0.00004 -0.00016 0.00032 -0.00026 18 4 C 1S 0.26738 0.27631 -0.05907 0.13458 -0.10244 19 1PX 0.02604 0.14969 -0.00258 0.10174 0.00393 20 1PY 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0.35835 -0.10862 21 1PZ -0.01460 -0.04789 -0.13572 -0.01726 -0.01548 22 5 C 1S -0.10063 0.04241 0.14118 0.05783 -0.06699 23 1PX -0.08784 -0.01173 0.00215 0.07093 0.14860 24 1PY -0.07295 0.06800 0.10655 -0.08979 0.19753 25 1PZ 0.04876 0.01394 0.01145 -0.05542 -0.08021 26 6 C 1S -0.08484 0.00770 0.11428 -0.02070 0.09518 27 1PX -0.01192 0.06042 0.02148 -0.09315 -0.02375 28 1PY 0.14000 -0.01957 -0.08888 -0.05264 0.22966 29 1PZ 0.02811 -0.04685 -0.02876 0.06093 0.04682 30 7 C 1S 0.16655 -0.29765 0.08207 0.03237 0.19112 31 1PX -0.03272 -0.00573 0.10020 0.15756 -0.02894 32 1PY -0.04341 0.16361 -0.19448 0.26724 -0.09851 33 1PZ 0.01850 0.02722 -0.10072 -0.06777 0.00725 34 8 C 1S -0.11685 -0.06383 -0.21716 -0.11164 0.03004 35 1PX -0.02188 -0.24184 -0.05264 0.19151 0.11404 36 1PY 0.08245 -0.03861 0.26660 -0.21272 0.03472 37 1PZ 0.02686 0.16209 0.07879 -0.16710 -0.07396 38 9 C 1S -0.07933 0.11674 -0.29724 -0.00263 -0.07315 39 1PX 0.04964 0.17690 -0.05689 -0.34641 -0.09331 40 1PY -0.12399 -0.14464 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0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851858 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.330063 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842797 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840996 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.389940 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838012 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.837126 Mulliken charges: 1 1 S 1.145709 2 O -0.576602 3 O -0.570559 4 C -0.149572 5 C 0.031960 6 C 0.069114 7 C -0.188134 8 C -0.123515 9 C -0.155892 10 H 0.150637 11 H 0.152481 12 H 0.145166 13 H 0.148142 14 C -0.330063 15 H 0.157203 16 H 0.159004 17 C -0.389940 18 H 0.161988 19 H 0.162874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.145709 2 O -0.576602 3 O -0.570559 4 C 0.001065 5 C 0.031960 6 C 0.069114 7 C -0.035653 8 C 0.021651 9 C -0.007750 14 C -0.013856 17 C -0.065078 APT charges: 1 1 S 1.145709 2 O -0.576602 3 O -0.570559 4 C -0.149572 5 C 0.031960 6 C 0.069114 7 C -0.188134 8 C -0.123515 9 C -0.155892 10 H 0.150637 11 H 0.152481 12 H 0.145166 13 H 0.148142 14 C -0.330063 15 H 0.157203 16 H 0.159004 17 C -0.389940 18 H 0.161988 19 H 0.162874 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.145709 2 O -0.576602 3 O -0.570559 4 C 0.001065 5 C 0.031960 6 C 0.069114 7 C -0.035653 8 C 0.021651 9 C -0.007750 14 C -0.013856 17 C -0.065078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1587 Z= -1.4936 Tot= 1.9093 N-N= 3.220098564278D+02 E-N=-5.727556931451D+02 KE=-3.406296008886D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.191308 -0.896648 2 O -1.120922 -0.872170 3 O -1.089569 -1.101304 4 O -1.012285 -1.020378 5 O -0.989849 -1.003147 6 O -0.902551 -0.908384 7 O -0.835593 -0.851824 8 O -0.766889 -0.772544 9 O -0.739159 -0.583817 10 O -0.719348 -0.733090 11 O -0.628388 -0.623457 12 O -0.604663 -0.575765 13 O -0.592108 -0.610119 14 O -0.562759 -0.378579 15 O -0.547150 -0.369389 16 O -0.543875 -0.359167 17 O -0.527736 -0.524408 18 O -0.523355 -0.497284 19 O -0.505645 -0.527440 20 O -0.492483 -0.492126 21 O -0.486081 -0.487841 22 O -0.448119 -0.440119 23 O -0.443400 -0.269154 24 O -0.442643 -0.262547 25 O -0.426347 -0.439254 26 O -0.399806 -0.419020 27 O -0.397838 -0.415773 28 O -0.355253 -0.238359 29 O -0.318695 -0.358372 30 V -0.028060 -0.309532 31 V -0.016916 -0.114796 32 V 0.013921 -0.075603 33 V 0.038139 -0.271293 34 V 0.039234 -0.269357 35 V 0.094404 -0.236247 36 V 0.108411 -0.000182 37 V 0.140476 -0.217016 38 V 0.143306 -0.212608 39 V 0.154497 -0.227160 40 V 0.167845 -0.196065 41 V 0.189318 -0.199381 42 V 0.196959 -0.212804 43 V 0.198764 -0.222324 44 V 0.211705 -0.207875 45 V 0.215166 -0.222590 46 V 0.218267 -0.240288 47 V 0.219634 -0.233155 48 V 0.222882 -0.222087 49 V 0.224290 -0.201867 50 V 0.227987 -0.219444 51 V 0.229132 -0.251697 52 V 0.240626 -0.246337 53 V 0.300766 -0.040130 54 V 0.308845 -0.111758 55 V 0.312281 -0.083029 56 V 0.323352 -0.089595 57 V 0.350213 -0.034485 Total kinetic energy from orbitals=-3.406296008886D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.257 13.841 114.524 -39.661 -1.431 43.580 This type of calculation cannot be archived. CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 4 minutes 46.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:26:05 2018.