Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13996. 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 28-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition Stat es\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65611 0.73004 -0.64512 C -0.65606 -0.72978 -0.64532 C -1.80166 -1.41356 -0.05897 C -2.85289 -0.72408 0.4463 C -2.85292 0.72391 0.44653 C -1.80173 1.41359 -0.05855 C 0.48508 1.41334 -0.99057 C 0.48519 -1.41306 -0.99092 H -1.78389 -2.50331 -0.05928 H -3.71965 -1.23199 0.86801 H -3.71969 1.23166 0.86843 H -1.78399 2.50333 -0.05853 H 1.17745 1.09255 -1.76317 H 1.17755 -1.09215 -1.76344 H 0.60161 -2.46542 -0.75841 H 0.60147 2.46567 -0.75792 S 1.81082 0.00005 0.37044 O 3.12573 0.00014 -0.18066 O 1.4221 -0.00058 1.74028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656114 0.730035 -0.645119 2 6 0 -0.656064 -0.729784 -0.645317 3 6 0 -1.801659 -1.413559 -0.058972 4 6 0 -2.852893 -0.724075 0.446303 5 6 0 -2.852922 0.723905 0.446533 6 6 0 -1.801727 1.413587 -0.058550 7 6 0 0.485081 1.413343 -0.990573 8 6 0 0.485191 -1.413059 -0.990917 9 1 0 -1.783886 -2.503306 -0.059284 10 1 0 -3.719648 -1.231994 0.868011 11 1 0 -3.719685 1.231656 0.868428 12 1 0 -1.783993 2.503334 -0.058534 13 1 0 1.177447 1.092554 -1.763168 14 1 0 1.177549 -1.092148 -1.763441 15 1 0 0.601611 -2.465419 -0.758407 16 1 0 0.601469 2.465667 -0.757921 17 16 0 1.810823 0.000049 0.370436 18 8 0 3.125727 0.000140 -0.180657 19 8 0 1.422098 -0.000575 1.740282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459819 0.000000 3 C 2.500167 1.457305 0.000000 4 C 2.851574 2.453105 1.354911 0.000000 5 C 2.453102 2.851584 2.435044 1.447980 0.000000 6 C 1.457304 2.500176 2.827146 2.435041 1.354910 7 C 1.374254 2.452429 3.753456 4.216069 3.699035 8 C 2.452551 1.374324 2.469454 3.699068 4.216145 9 H 3.474128 2.181925 1.089892 2.136365 3.437089 10 H 3.940097 3.453683 2.137977 1.089534 2.180458 11 H 3.453681 3.940107 3.396477 2.180459 1.089534 12 H 2.181922 3.474132 3.916933 3.437088 2.136368 13 H 2.177935 2.816428 4.249701 4.942221 4.611134 14 H 2.816614 2.177991 3.447347 4.611172 4.942341 15 H 3.435933 2.146384 2.715019 4.051815 4.853603 16 H 2.146313 3.435837 4.616487 4.853579 4.051822 17 S 2.765865 2.765853 3.902910 4.720207 4.720199 18 O 3.879535 3.879516 5.127620 6.054871 6.054870 19 O 3.246982 3.246781 3.953030 4.524752 4.524871 6 7 8 9 10 6 C 0.000000 7 C 2.469445 0.000000 8 C 3.753562 2.826402 0.000000 9 H 3.916934 4.621217 2.684267 0.000000 10 H 3.396474 5.303950 4.600986 2.494651 0.000000 11 H 2.137978 4.600973 5.304023 4.307889 2.463650 12 H 1.089891 2.684301 4.621328 5.006640 4.307891 13 H 3.447356 1.085900 2.711768 4.960133 6.025626 14 H 4.249876 2.711885 1.085881 3.696703 5.561172 15 H 4.616549 3.887451 1.084009 2.486122 4.779106 16 H 2.715022 1.084001 3.887457 5.555961 5.915100 17 S 3.902901 2.367982 2.368007 4.401520 5.687848 18 O 5.127626 3.102599 3.102593 5.512375 7.033990 19 O 3.953315 3.214768 3.214398 4.447520 5.358619 11 12 13 14 15 11 H 0.000000 12 H 2.494660 0.000000 13 H 5.561164 3.696783 0.000000 14 H 6.025753 4.960336 2.184702 0.000000 15 H 5.915112 5.556027 3.741698 1.796572 0.000000 16 H 4.779139 2.486160 1.796583 3.741789 4.931086 17 S 5.687827 4.401494 2.479314 2.479387 2.969009 18 O 7.033980 5.512372 2.737427 2.737462 3.575463 19 O 5.358774 4.447957 3.678172 3.677963 3.604456 16 17 18 19 16 H 0.000000 17 S 2.969006 0.000000 18 O 3.575463 1.425719 0.000000 19 O 3.605107 1.423933 2.567559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053326 0.7010953 0.6546117 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239875771952 1.379566217421 -1.219098233121 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239781285645 -1.379091896162 -1.219472398895 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.404642094849 -2.671239382676 -0.111440929509 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.391186456427 -1.368303449669 0.843390442285 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391241258484 1.367982196227 0.843825079296 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.404770596226 2.671292295007 -0.110643465080 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 25 - 28 0.916670242266 2.670831201831 -1.871911684631 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 29 - 32 0.916878112141 -2.670294519609 -1.872561750421 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 H9 Shell 9 S 6 bf 33 - 33 -3.371055992289 -4.730562766809 -0.112030524062 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 H10 Shell 10 S 6 bf 34 - 34 -7.029116030736 -2.328131257358 1.640303070332 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 35 - 35 -7.029185950603 2.327492529925 1.641091086130 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 36 - 36 -3.371258192985 4.730615679141 -0.110613229462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.225052365988 2.064627845389 -3.331904646268 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.225245118053 -2.063860616579 -3.332420541502 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.136880028531 -4.658966712813 -1.433181527263 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.136611687421 4.659435364894 -1.432263120363 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 S17 Shell 17 SPD 6 bf 41 - 49 3.421959545130 0.000092596581 0.700022589762 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 O18 Shell 18 SP 6 bf 50 - 53 5.906767996166 0.000264561659 -0.341392253989 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 O19 Shell 19 SP 6 bf 54 - 57 2.687375754124 -0.001086592526 3.288656373990 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7106272729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174569461E-02 A.U. after 20 cycles NFock= 19 Conv=0.63D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=8.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.33D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06066 0.41307 -0.05954 -0.25035 0.30064 2 1PX 0.02543 -0.02945 0.00344 -0.18558 -0.00031 3 1PY -0.01004 -0.06034 0.00579 0.02701 0.20441 4 1PZ 0.00349 0.03333 0.00417 0.06584 0.01902 5 2 C 1S 0.06066 0.41302 -0.05952 -0.25018 -0.30082 6 1PX 0.02543 -0.02947 0.00346 -0.18554 0.00023 7 1PY 0.01004 0.06036 -0.00581 -0.02714 0.20438 8 1PZ 0.00350 0.03335 0.00417 0.06582 -0.01894 9 3 C 1S 0.01806 0.32673 -0.04894 0.17471 -0.38233 10 1PX 0.00965 0.01726 0.00023 -0.15218 -0.03738 11 1PY 0.00713 0.11651 -0.01662 0.06353 -0.00331 12 1PZ -0.00276 -0.00813 0.00171 0.06942 0.01757 13 4 C 1S 0.00847 0.29618 -0.04776 0.38780 -0.17272 14 1PX 0.00569 0.09897 -0.01415 0.03798 -0.07633 15 1PY 0.00162 0.04479 -0.00722 0.06443 0.11991 16 1PZ -0.00227 -0.04782 0.00737 -0.01980 0.03668 17 5 C 1S 0.00847 0.29618 -0.04776 0.38775 0.17288 18 1PX 0.00569 0.09898 -0.01415 0.03796 0.07633 19 1PY -0.00161 -0.04476 0.00722 -0.06445 0.11990 20 1PZ -0.00227 -0.04783 0.00737 -0.01981 -0.03665 21 6 C 1S 0.01806 0.32676 -0.04895 0.17457 0.38236 22 1PX 0.00965 0.01728 0.00022 -0.15221 0.03729 23 1PY -0.00713 -0.11650 0.01662 -0.06356 -0.00332 24 1PZ -0.00276 -0.00817 0.00172 0.06942 -0.01753 25 7 C 1S 0.06748 0.19940 -0.05041 -0.31651 0.30263 26 1PX 0.00850 -0.08854 -0.00023 0.05480 -0.09977 27 1PY -0.02723 -0.06520 0.01342 0.07968 0.00186 28 1PZ 0.01847 0.02933 0.00668 -0.00869 0.03427 29 8 C 1S 0.06749 0.19933 -0.05036 -0.31629 -0.30280 30 1PX 0.00851 -0.08852 -0.00023 0.05475 0.09980 31 1PY 0.02723 0.06518 -0.01342 -0.07967 0.00182 32 1PZ 0.01849 0.02934 0.00668 -0.00869 -0.03427 33 9 H 1S 0.00608 0.09960 -0.01536 0.04588 -0.17473 34 10 H 1S 0.00150 0.08381 -0.01415 0.14413 -0.06971 35 11 H 1S 0.00150 0.08382 -0.01415 0.14411 0.06977 36 12 H 1S 0.00608 0.09961 -0.01537 0.04581 0.17474 37 13 H 1S 0.03844 0.06966 -0.03631 -0.14309 0.09380 38 14 H 1S 0.03844 0.06964 -0.03629 -0.14301 -0.09389 39 15 H 1S 0.02308 0.06506 -0.01684 -0.10624 -0.14080 40 16 H 1S 0.02308 0.06508 -0.01686 -0.10633 0.14075 41 17 S 1S 0.63389 -0.02777 -0.00744 -0.02251 0.00000 42 1PX 0.15144 -0.12071 -0.30231 0.09627 0.00002 43 1PY -0.00010 0.00000 -0.00014 -0.00003 0.04854 44 1PZ 0.14319 0.00134 0.36669 0.07496 0.00004 45 1D 0 0.04155 0.00556 0.07700 0.00422 0.00000 46 1D+1 -0.07305 0.01519 0.00933 -0.01605 -0.00001 47 1D-1 -0.00005 0.00000 -0.00004 0.00000 -0.00366 48 1D+2 0.05203 -0.01258 -0.04377 0.00717 0.00000 49 1D-2 0.00002 0.00000 0.00001 0.00001 -0.00448 50 18 O 1S 0.42850 -0.15825 -0.57019 0.08785 0.00001 51 1PX -0.22782 0.04860 0.17944 -0.00867 0.00000 52 1PY -0.00003 0.00001 0.00000 -0.00001 0.01147 53 1PZ 0.12377 -0.03187 -0.04360 0.03046 0.00001 54 19 O 1S 0.44564 0.02130 0.58785 0.06686 0.00005 55 1PX 0.09691 -0.01912 0.02872 0.02636 0.00001 56 1PY 0.00011 0.00000 0.00009 0.00000 0.01148 57 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13115 -0.19807 -0.20638 0.21135 -0.02950 2 1PX -0.15858 0.21369 -0.04185 -0.13356 -0.03358 3 1PY -0.08668 0.07075 0.31044 0.12603 -0.04753 4 1PZ 0.05865 -0.08260 0.03369 0.06275 0.05928 5 2 C 1S 0.13124 -0.19804 -0.20640 -0.21132 -0.02959 6 1PX 0.15857 0.21371 -0.04183 0.13357 -0.03352 7 1PY -0.08665 -0.07073 -0.31043 0.12605 0.04756 8 1PZ -0.05865 -0.08261 0.03360 -0.06274 0.05926 9 3 C 1S -0.28199 -0.18682 0.29079 -0.12660 0.03960 10 1PX 0.16706 -0.14966 -0.01808 -0.26165 -0.01092 11 1PY -0.01297 -0.01756 -0.19786 0.01171 0.01228 12 1PZ -0.07694 0.07984 0.01352 0.13103 0.01559 13 4 C 1S -0.28042 0.29486 -0.10218 0.24445 -0.03379 14 1PX -0.06407 -0.15314 0.10914 -0.06759 0.05675 15 1PY 0.18571 0.11616 -0.20262 -0.15083 -0.03128 16 1PZ 0.03186 0.07640 -0.05058 0.03384 -0.02281 17 5 C 1S 0.28033 0.29491 -0.10222 -0.24442 -0.03389 18 1PX 0.06409 -0.15313 0.10914 0.06755 0.05678 19 1PY 0.18575 -0.11616 0.20262 -0.15086 0.03122 20 1PZ -0.03181 0.07636 -0.05052 -0.03387 -0.02282 21 6 C 1S 0.28203 -0.18679 0.29079 0.12655 0.03966 22 1PX -0.16700 -0.14970 -0.01805 0.26166 -0.01081 23 1PY -0.01300 0.01752 0.19786 0.01175 -0.01228 24 1PZ 0.07692 0.07986 0.01356 -0.13104 0.01553 25 7 C 1S -0.35977 0.28077 0.16836 -0.24337 -0.08837 26 1PX 0.03076 0.10641 0.06143 -0.20058 0.06992 27 1PY -0.00316 0.01005 0.17415 -0.06883 -0.05501 28 1PZ -0.00223 -0.04934 -0.01179 0.08761 0.04783 29 8 C 1S 0.35980 0.28082 0.16838 0.24342 -0.08828 30 1PX -0.03078 0.10640 0.06143 0.20054 0.06998 31 1PY -0.00314 -0.01003 -0.17411 -0.06881 0.05497 32 1PZ 0.00223 -0.04933 -0.01184 -0.08763 0.04780 33 9 H 1S -0.11675 -0.07304 0.24977 -0.06686 0.00922 34 10 H 1S -0.13799 0.18815 -0.05354 0.19402 -0.03994 35 11 H 1S 0.13794 0.18817 -0.05356 -0.19399 -0.04002 36 12 H 1S 0.11676 -0.07303 0.24978 0.06683 0.00925 37 13 H 1S -0.14827 0.19271 0.08303 -0.20663 -0.02092 38 14 H 1S 0.14830 0.19273 0.08305 0.20665 -0.02085 39 15 H 1S 0.16442 0.13491 0.18088 0.15850 -0.06267 40 16 H 1S -0.16441 0.13489 0.18090 -0.15848 -0.06273 41 17 S 1S -0.00001 0.09480 0.00699 -0.00011 0.50448 42 1PX 0.00000 -0.08009 0.00408 0.00002 -0.06771 43 1PY -0.06997 0.00001 0.00000 -0.09163 0.00003 44 1PZ -0.00003 -0.07203 -0.00410 -0.00001 -0.05751 45 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 46 1D+1 0.00000 0.01224 0.00061 0.00000 0.00939 47 1D-1 0.00591 0.00000 0.00000 0.00685 0.00001 48 1D+2 0.00000 -0.01093 -0.00657 0.00000 -0.00919 49 1D-2 0.00545 0.00000 0.00000 0.00141 0.00000 50 18 O 1S 0.00000 -0.12086 -0.02814 0.00010 -0.49636 51 1PX 0.00000 -0.02793 -0.00614 0.00005 -0.26850 52 1PY -0.02048 0.00000 0.00000 -0.04506 -0.00002 53 1PZ -0.00001 -0.02671 -0.00337 -0.00003 0.09325 54 19 O 1S -0.00003 -0.06139 0.00522 0.00008 -0.49784 55 1PX 0.00000 -0.01718 0.00462 -0.00001 0.05771 56 1PY -0.01825 0.00000 0.00000 -0.03524 0.00013 57 1PZ 0.00000 -0.02297 0.00206 0.00004 -0.28198 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S -0.09118 -0.03619 -0.20622 0.06033 0.03525 2 1PX -0.15953 0.11666 -0.15309 -0.21487 -0.01667 3 1PY -0.08587 -0.24196 -0.08108 -0.06327 -0.00550 4 1PZ 0.04432 -0.09977 0.06034 -0.19805 0.06006 5 2 C 1S -0.09118 -0.03620 0.20626 0.06030 -0.03531 6 1PX -0.15951 0.11665 0.15308 -0.21485 0.01696 7 1PY 0.08585 0.24199 -0.08106 0.06331 -0.00553 8 1PZ 0.04433 -0.09970 -0.06034 -0.19807 -0.05996 9 3 C 1S -0.01674 0.07896 -0.18145 0.00933 -0.01525 10 1PX -0.04765 -0.24751 -0.02732 0.03373 -0.01272 11 1PY 0.28504 -0.10195 0.21382 -0.04463 -0.11432 12 1PZ 0.00998 0.10538 0.01299 -0.17776 -0.01103 13 4 C 1S -0.03378 -0.02858 0.19132 -0.01653 -0.00964 14 1PX 0.29620 0.09769 -0.13517 -0.17977 -0.05593 15 1PY 0.14654 -0.28808 -0.08708 -0.01954 -0.00558 16 1PZ -0.15051 -0.05457 0.06541 -0.03371 0.02083 17 5 C 1S -0.03380 -0.02860 -0.19132 -0.01651 0.00966 18 1PX 0.29622 0.09770 0.13510 -0.17974 0.05619 19 1PY -0.14649 0.28809 -0.08707 0.01954 -0.00554 20 1PZ -0.15057 -0.05449 -0.06541 -0.03372 -0.02086 21 6 C 1S -0.01672 0.07898 0.18145 0.00933 0.01523 22 1PX -0.04762 -0.24750 0.02735 0.03374 0.01258 23 1PY -0.28504 0.10192 0.21386 0.04459 -0.11439 24 1PZ 0.00988 0.10541 -0.01294 -0.17774 0.01121 25 7 C 1S 0.08112 -0.04419 0.01269 -0.00108 -0.04273 26 1PX 0.23816 0.12635 0.26930 0.04891 0.05436 27 1PY 0.09852 -0.28292 0.21979 0.03980 -0.10458 28 1PZ -0.12291 -0.14878 -0.07479 -0.26595 0.07989 29 8 C 1S 0.08111 -0.04420 -0.01269 -0.00104 0.04278 30 1PX 0.23813 0.12634 -0.26930 0.04889 -0.05447 31 1PY -0.09845 0.28289 0.21979 -0.03983 -0.10452 32 1PZ -0.12291 -0.14869 0.07483 -0.26602 -0.07970 33 9 H 1S -0.19061 0.09613 -0.24196 0.03788 0.07541 34 10 H 1S -0.25357 0.00763 0.21500 0.09181 0.03382 35 11 H 1S -0.25359 0.00760 -0.21496 0.09179 -0.03395 36 12 H 1S -0.19060 0.09615 0.24199 0.03782 -0.07547 37 13 H 1S 0.18430 0.16306 0.11140 0.14587 -0.00842 38 14 H 1S 0.18429 0.16302 -0.11140 0.14590 0.00829 39 15 H 1S 0.09783 -0.20743 -0.16451 -0.00653 0.07720 40 16 H 1S 0.09787 -0.20747 0.16451 -0.00659 -0.07719 41 17 S 1S -0.02244 -0.01768 0.00000 -0.06095 0.00005 42 1PX -0.01031 -0.08505 -0.00001 0.34072 -0.00013 43 1PY 0.00000 -0.00001 0.07812 0.00026 0.57671 44 1PZ -0.05238 -0.11606 0.00001 0.06287 0.00022 45 1D 0 0.00614 0.00691 0.00000 -0.01579 0.00004 46 1D+1 -0.00178 -0.00397 0.00000 0.03654 0.00000 47 1D-1 0.00000 0.00000 -0.00011 0.00003 0.03166 48 1D+2 -0.00764 -0.00209 0.00000 0.01324 0.00002 49 1D-2 0.00000 0.00000 0.00735 0.00000 0.03647 50 18 O 1S -0.00107 0.04712 0.00001 -0.25080 0.00014 51 1PX -0.01099 0.00066 0.00000 -0.22709 0.00018 52 1PY 0.00000 0.00000 0.06702 0.00018 0.52591 53 1PZ -0.05000 -0.11841 0.00000 0.28909 0.00007 54 19 O 1S 0.07527 0.11330 0.00002 0.08089 -0.00003 55 1PX -0.02533 -0.09336 -0.00002 0.27964 -0.00011 56 1PY -0.00004 -0.00007 0.05238 0.00016 0.52314 57 1PZ 0.05542 0.07525 0.00003 0.23662 0.00013 16 17 18 19 20 O O O O O Eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 1 1 C 1S -0.00997 -0.04518 -0.03335 -0.02224 -0.05424 2 1PX 0.14106 0.18392 0.21306 -0.08032 -0.03424 3 1PY 0.03848 0.01181 0.16583 0.02751 0.26641 4 1PZ -0.19184 -0.05698 -0.03127 0.10889 -0.14941 5 2 C 1S -0.00989 0.04517 -0.03334 0.02226 -0.05426 6 1PX 0.14093 -0.18396 0.21310 0.08035 -0.03422 7 1PY -0.03842 0.01180 -0.16583 0.02758 -0.26636 8 1PZ -0.19176 0.05714 -0.03133 -0.10887 -0.14948 9 3 C 1S -0.02031 0.05667 -0.01018 0.06308 0.04857 10 1PX -0.20069 -0.02368 -0.08503 -0.07426 0.08905 11 1PY 0.04817 0.44859 0.03080 -0.09148 -0.09198 12 1PZ 0.03040 -0.00957 0.08722 -0.00094 -0.17904 13 4 C 1S 0.02483 0.03353 0.03443 -0.05288 0.02398 14 1PX 0.15380 0.24585 0.18162 0.08162 -0.02155 15 1PY -0.04241 0.02374 0.07913 0.01501 0.33748 16 1PZ -0.12622 -0.12667 -0.04854 -0.05499 -0.11565 17 5 C 1S 0.02478 -0.03354 0.03442 0.05288 0.02399 18 1PX 0.15363 -0.24589 0.18170 -0.08161 -0.02158 19 1PY 0.04247 0.02365 -0.07912 0.01508 -0.33744 20 1PZ -0.12613 0.12677 -0.04861 0.05501 -0.11575 21 6 C 1S -0.02034 -0.05666 -0.01015 -0.06309 0.04855 22 1PX -0.20070 0.02378 -0.08505 0.07422 0.08906 23 1PY -0.04779 0.44861 -0.03090 -0.09150 0.09204 24 1PZ 0.03039 0.00973 0.08721 0.00094 -0.17903 25 7 C 1S 0.05296 -0.02352 0.01195 -0.03742 -0.03082 26 1PX -0.18516 -0.12693 -0.20306 -0.07021 -0.06656 27 1PY -0.01370 -0.05513 -0.09450 0.42030 -0.23913 28 1PZ -0.05417 0.10506 0.11681 0.28132 -0.17069 29 8 C 1S 0.05296 0.02349 0.01195 0.03741 -0.03082 30 1PX -0.18504 0.12704 -0.20310 0.07021 -0.06655 31 1PY 0.01376 -0.05510 0.09449 0.42039 0.23920 32 1PZ -0.05419 -0.10500 0.11685 -0.28124 -0.17067 33 9 H 1S -0.04914 -0.29411 -0.03140 0.09094 0.09254 34 10 H 1S -0.09849 -0.16702 -0.12987 -0.09923 -0.12599 35 11 H 1S -0.09840 0.16705 -0.12993 0.09925 -0.12596 36 12 H 1S -0.04887 0.29413 -0.03145 -0.09096 0.09254 37 13 H 1S -0.04729 -0.10694 -0.12570 -0.26476 0.10453 38 14 H 1S -0.04720 0.10695 -0.12573 0.26477 0.10454 39 15 H 1S -0.00567 0.03557 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-0.44362 -0.43514 -0.43166 1 1 C 1S -0.02590 0.06080 0.00373 0.00077 0.00922 2 1PX 0.06098 -0.29147 0.08223 -0.02091 0.02608 3 1PY -0.00747 0.03718 -0.33872 -0.00028 -0.05382 4 1PZ 0.22925 0.04415 -0.04629 0.00062 -0.01132 5 2 C 1S -0.02591 -0.06079 0.00374 -0.00076 0.00922 6 1PX 0.06100 0.29147 0.08223 0.02093 0.02607 7 1PY 0.00741 0.03719 0.33874 -0.00024 0.05382 8 1PZ 0.22920 -0.04418 -0.04622 -0.00063 -0.01135 9 3 C 1S 0.03688 0.00581 -0.01249 -0.00290 -0.00777 10 1PX 0.22165 -0.27668 -0.10204 -0.01603 -0.02184 11 1PY -0.09075 -0.03121 -0.30167 -0.00352 -0.04242 12 1PZ 0.23216 0.20650 -0.03782 0.01219 0.01330 13 4 C 1S -0.00306 -0.03519 0.01616 -0.00065 0.00416 14 1PX 0.11452 0.30845 -0.00338 0.01387 0.01276 15 1PY 0.16575 0.00002 0.31150 -0.00094 0.03731 16 1PZ 0.31092 -0.11394 -0.12530 -0.00540 -0.00470 17 5 C 1S -0.00305 0.03519 0.01617 0.00065 0.00416 18 1PX 0.11451 -0.30844 -0.00339 -0.01386 0.01276 19 1PY -0.16585 0.00002 -0.31146 -0.00098 -0.03731 20 1PZ 0.31089 0.11393 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0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 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 0.824291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824295 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834112 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834122 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659547 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672891 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643916 Mulliken charges: 1 1 C 0.051145 2 C 0.051256 3 C -0.172187 4 C -0.125501 5 C -0.125533 6 C -0.172149 7 C -0.412593 8 C -0.412689 9 H 0.155489 10 H 0.150226 11 H 0.150228 12 H 0.155482 13 H 0.175709 14 H 0.175705 15 H 0.165888 16 H 0.165878 17 S 1.340453 18 O -0.672891 19 O -0.643916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051145 2 C 0.051256 3 C -0.016698 4 C 0.024725 5 C 0.024696 6 C -0.016667 7 C -0.071007 8 C -0.071096 17 S 1.340453 18 O -0.672891 19 O -0.643916 APT charges: 1 1 C 0.051145 2 C 0.051256 3 C -0.172187 4 C -0.125501 5 C -0.125533 6 C -0.172149 7 C -0.412593 8 C -0.412689 9 H 0.155489 10 H 0.150226 11 H 0.150228 12 H 0.155482 13 H 0.175709 14 H 0.175705 15 H 0.165888 16 H 0.165878 17 S 1.340453 18 O -0.672891 19 O -0.643916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051145 2 C 0.051256 3 C -0.016698 4 C 0.024725 5 C 0.024696 6 C -0.016667 7 C -0.071007 8 C -0.071096 17 S 1.340453 18 O -0.672891 19 O -0.643916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2226 Y= 0.0016 Z= -1.9526 Tot= 3.7680 N-N= 3.377106272729D+02 E-N=-6.035201070898D+02 KE=-3.434123816574D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911277 2 O -1.109522 -1.101036 3 O -1.091789 -0.871256 4 O -1.031674 -1.024893 5 O -0.997331 -1.002864 6 O -0.910144 -0.910249 7 O -0.858973 -0.859476 8 O -0.782184 -0.777061 9 O -0.736733 -0.735603 10 O -0.731253 -0.607865 11 O -0.640870 -0.624417 12 O -0.619888 -0.575834 13 O -0.601198 -0.606865 14 O -0.554958 -0.472074 15 O -0.552545 -0.403010 16 O -0.541596 -0.426796 17 O -0.537174 -0.519989 18 O -0.532719 -0.426766 19 O -0.521925 -0.533831 20 O -0.512257 -0.481289 21 O -0.481916 -0.442146 22 O -0.466791 -0.448288 23 O -0.443620 -0.438849 24 O -0.435143 -0.269251 25 O -0.431659 -0.268668 26 O -0.415217 -0.381816 27 O -0.398899 -0.404877 28 O -0.329453 -0.289522 29 O -0.329426 -0.354751 30 V -0.054842 -0.293505 31 V -0.015586 -0.176838 32 V 0.016248 -0.263525 33 V 0.027783 -0.230582 34 V 0.046745 -0.097461 35 V 0.082053 -0.238586 36 V 0.102038 -0.037337 37 V 0.130771 -0.214230 38 V 0.134065 -0.206932 39 V 0.148561 -0.229269 40 V 0.159656 -0.195997 41 V 0.169936 -0.217927 42 V 0.175799 -0.197584 43 V 0.183567 -0.207580 44 V 0.196616 -0.235349 45 V 0.197517 -0.222740 46 V 0.201912 -0.240600 47 V 0.204242 -0.244153 48 V 0.208172 -0.268419 49 V 0.213879 -0.230416 50 V 0.215101 -0.230319 51 V 0.215317 -0.232411 52 V 0.220597 -0.224932 53 V 0.289530 -0.077380 54 V 0.292936 -0.123733 55 V 0.301223 -0.085603 56 V 0.302107 -0.106763 57 V 0.337417 -0.036233 Total kinetic energy from orbitals=-3.434123816574D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.070 0.005 83.337 -27.274 -0.003 56.608 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021248 -0.000014642 0.000005945 2 6 0.000024281 -0.000037771 -0.000006674 3 6 0.000000157 -0.000002192 0.000000055 4 6 -0.000001047 -0.000001194 0.000002504 5 6 -0.000001621 0.000001377 0.000002542 6 6 -0.000000480 0.000003092 -0.000000195 7 6 0.000031864 0.000024301 -0.000012286 8 6 -0.000023376 0.000020636 0.000013580 9 1 -0.000000184 -0.000000012 0.000000093 10 1 -0.000000389 -0.000000497 -0.000000343 11 1 -0.000000214 0.000000338 -0.000001055 12 1 -0.000000553 0.000000046 0.000000011 13 1 -0.000001588 -0.000000003 0.000002913 14 1 0.000000058 0.000004617 0.000000383 15 1 -0.000003037 0.000002767 -0.000002118 16 1 0.000003140 0.000004255 0.000000397 17 16 -0.000002605 -0.000013533 -0.000005644 18 8 -0.000000970 0.000002676 0.000000919 19 8 -0.000002188 0.000005739 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037771 RMS 0.000010314 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 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701800 0.727238 -0.663338 2 6 0 -0.701751 -0.726983 -0.663535 3 6 0 -1.843993 -1.412878 -0.080449 4 6 0 -2.896836 -0.722887 0.425892 5 6 0 -2.896865 0.722721 0.426121 6 6 0 -1.844062 1.412910 -0.080028 7 6 0 0.453852 1.404653 -0.998063 8 6 0 0.453962 -1.404368 -0.998409 9 1 0 -1.826497 -2.502493 -0.080611 10 1 0 -3.762744 -1.232399 0.847344 11 1 0 -3.762781 1.232065 0.847760 12 1 0 -1.826606 2.502525 -0.079862 13 1 0 1.125652 1.095526 -1.794265 14 1 0 1.125749 -1.095117 -1.794545 15 1 0 0.572272 -2.455084 -0.758614 16 1 0 0.572131 2.455333 -0.758128 17 16 0 1.759030 0.000048 0.341419 18 8 0 3.080177 0.000144 -0.199071 19 8 0 1.379602 -0.000567 1.716097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454221 0.000000 3 C 2.494887 1.454359 0.000000 4 C 2.847361 2.450564 1.356815 0.000000 5 C 2.450561 2.847370 2.434324 1.445608 0.000000 6 C 1.454359 2.494894 2.825788 2.434321 1.356814 7 C 1.380748 2.447692 3.749745 4.216774 3.704138 8 C 2.447816 1.380819 2.474534 3.704172 4.216851 9 H 3.469247 2.181121 1.089755 2.137561 3.435763 10 H 3.935951 3.450779 2.138919 1.089505 2.179373 11 H 3.450779 3.935961 3.396916 2.179374 1.089505 12 H 2.181118 3.469249 3.915442 3.435762 2.137564 13 H 2.180416 2.817710 4.248299 4.941268 4.609744 14 H 2.817897 2.180473 3.443613 4.609782 4.941388 15 H 3.429215 2.149072 2.717432 4.054414 4.851490 16 H 2.148999 3.429119 4.610853 4.851465 4.054420 17 S 2.755726 2.755712 3.893085 4.712415 4.712408 18 O 3.879119 3.879100 5.124272 6.052936 6.052935 19 O 3.244017 3.243818 3.951426 4.524853 4.524970 6 7 8 9 10 6 C 0.000000 7 C 2.474523 0.000000 8 C 3.749852 2.809021 0.000000 9 H 3.915442 4.616005 2.692345 0.000000 10 H 3.396913 5.304644 4.606189 2.494652 0.000000 11 H 2.138920 4.606175 5.304718 4.307898 2.464464 12 H 1.089755 2.692379 4.616116 5.005018 4.307900 13 H 3.443623 1.086651 2.708140 4.959590 6.024429 14 H 4.248476 2.708261 1.086631 3.692429 5.558398 15 H 4.610914 3.868970 1.084207 2.493196 4.781885 16 H 2.717435 1.084199 3.868978 5.549097 5.913378 17 S 3.893080 2.338935 2.338958 4.392815 5.680217 18 O 5.124277 3.083604 3.083602 5.509326 7.031338 19 O 3.951708 3.193481 3.193118 4.445994 5.358718 11 12 13 14 15 11 H 0.000000 12 H 2.494660 0.000000 13 H 5.558391 3.692512 0.000000 14 H 6.024556 4.959795 2.190643 0.000000 15 H 5.913391 5.549163 3.739738 1.796942 0.000000 16 H 4.781916 2.493232 1.796953 3.739833 4.910418 17 S 5.680198 4.392796 2.482415 2.482493 2.940432 18 O 7.031327 5.509323 2.750395 2.750440 3.553987 19 O 5.358871 4.446427 3.686265 3.686066 3.577797 16 17 18 19 16 H 0.000000 17 S 2.940436 0.000000 18 O 3.553984 1.427431 0.000000 19 O 3.578442 1.426080 2.561215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207890 0.7029488 0.6560648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0015255442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.082140 0.000004 -0.037856 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369897630776E-02 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=8.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001069476 -0.000987349 0.000644686 2 6 -0.001024279 0.000935068 0.000632279 3 6 0.000523573 0.000137481 -0.000493439 4 6 -0.000232235 0.000526434 -0.000000249 5 6 -0.000232808 -0.000526173 -0.000000410 6 6 0.000522910 -0.000136333 -0.000493698 7 6 0.003588443 -0.001981274 0.002763651 8 6 0.003533108 0.002025729 0.002789103 9 1 0.000018070 0.000016651 -0.000015456 10 1 0.000014599 -0.000005140 -0.000004816 11 1 0.000014768 0.000004979 -0.000005543 12 1 0.000017678 -0.000016600 -0.000015549 13 1 -0.000365172 0.000212313 -0.000125064 14 1 -0.000363676 -0.000207761 -0.000127671 15 1 0.000218408 0.000205567 0.000292464 16 1 0.000224596 -0.000198583 0.000294991 17 16 -0.005033987 -0.000015390 -0.005403129 18 8 -0.000667915 0.000003118 0.000508404 19 8 0.000313395 0.000007262 -0.001240555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005403129 RMS 0.001408090 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 = 0.000004815 at pt 43 Maximum DWI gradient std dev = 0.054914246 at pt 41 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704760 0.723912 -0.661083 2 6 0 -0.704716 -0.723692 -0.661276 3 6 0 -1.842533 -1.412134 -0.082151 4 6 0 -2.897451 -0.721271 0.425731 5 6 0 -2.897478 0.721103 0.425954 6 6 0 -1.842591 1.412152 -0.081738 7 6 0 0.466993 1.395847 -0.985863 8 6 0 0.467075 -1.395507 -0.986198 9 1 0 -1.825537 -2.501583 -0.081555 10 1 0 -3.762090 -1.232847 0.847172 11 1 0 -3.762127 1.232518 0.847568 12 1 0 -1.825630 2.501601 -0.080824 13 1 0 1.114849 1.100977 -1.807313 14 1 0 1.114920 -1.100456 -1.807587 15 1 0 0.584147 -2.445509 -0.742039 16 1 0 0.584041 2.445798 -0.741479 17 16 0 1.751083 0.000025 0.332891 18 8 0 3.078175 0.000153 -0.197466 19 8 0 1.380621 -0.000542 1.712338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447604 0.000000 3 C 2.488449 1.450505 0.000000 4 C 2.842114 2.447382 1.359444 0.000000 5 C 2.447380 2.842131 2.433471 1.442374 0.000000 6 C 1.450508 2.488464 2.824285 2.433464 1.359444 7 C 1.389239 2.443502 3.746379 4.218325 3.710549 8 C 2.443530 1.389246 2.480296 3.710549 4.218345 9 H 3.463497 2.180187 1.089582 2.139124 3.433996 10 H 3.930777 3.447056 2.140207 1.089460 2.177820 11 H 3.447057 3.930793 3.397559 2.177821 1.089459 12 H 2.180189 3.463508 3.913771 3.433992 2.139125 13 H 2.183346 2.820219 4.247119 4.940205 4.607663 14 H 2.820288 2.183358 3.438139 4.607669 4.940256 15 H 3.422436 2.152288 2.718840 4.056872 4.849057 16 H 2.152293 3.422425 4.605064 4.849072 4.056902 17 S 2.746482 2.746468 3.883366 4.705078 4.705076 18 O 3.879352 3.879347 5.120666 6.051193 6.051186 19 O 3.241416 3.241237 3.949874 4.525120 4.525228 6 7 8 9 10 6 C 0.000000 7 C 2.480299 0.000000 8 C 3.746405 2.791354 0.000000 9 H 3.913772 4.611228 2.701454 0.000000 10 H 3.397554 5.306147 4.612325 2.494487 0.000000 11 H 2.140210 4.612332 5.306163 4.307803 2.465365 12 H 1.089581 2.701464 4.611252 5.003184 4.307802 13 H 3.438152 1.086944 2.706710 4.960096 6.023086 14 H 4.247190 2.706763 1.086939 3.686276 5.554323 15 H 4.605062 3.850869 1.084354 2.499191 4.783923 16 H 2.718865 1.084353 3.850869 5.542395 5.911438 17 S 3.883364 2.310048 2.310018 4.384292 5.672701 18 O 5.120651 3.063952 3.063953 5.506225 7.028569 19 O 3.950127 3.172524 3.172158 4.444401 5.358597 11 12 13 14 15 11 H 0.000000 12 H 2.494495 0.000000 13 H 5.554332 3.686316 0.000000 14 H 6.023139 4.960177 2.201434 0.000000 15 H 5.911416 5.542393 3.740859 1.796185 0.000000 16 H 4.783963 2.499219 1.796191 3.740901 4.891307 17 S 5.672691 4.384281 2.489451 2.489460 2.915108 18 O 7.028553 5.506192 2.767322 2.767346 3.535251 19 O 5.358743 4.444794 3.697556 3.697334 3.554744 16 17 18 19 16 H 0.000000 17 S 2.915144 0.000000 18 O 3.535227 1.429144 0.000000 19 O 3.555325 1.428326 2.555198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360565 0.7046562 0.6574760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2757644973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000056 0.000001 0.000046 Rot= 1.000000 -0.000001 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263337216944E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002109784 -0.001979643 0.001450729 2 6 -0.002109774 0.001976562 0.001450665 3 6 0.001057829 0.000385087 -0.001120472 4 6 -0.000485281 0.001130666 -0.000035118 5 6 -0.000484419 -0.001131185 -0.000036737 6 6 0.001059153 -0.000386270 -0.001121830 7 6 0.008009082 -0.004966094 0.006708118 8 6 0.008006376 0.004971108 0.006708450 9 1 0.000045893 0.000042666 -0.000039204 10 1 0.000035999 -0.000017563 -0.000003944 11 1 0.000036055 0.000017656 -0.000004201 12 1 0.000045971 -0.000042777 -0.000039401 13 1 -0.000714110 0.000393226 -0.000448184 14 1 -0.000714343 -0.000392094 -0.000448934 15 1 0.000537276 0.000453842 0.000726158 16 1 0.000537172 -0.000453884 0.000726655 17 16 -0.011928964 -0.000011551 -0.012779360 18 8 -0.001571199 0.000002311 0.001178596 19 8 0.000747069 0.000007940 -0.002871988 ------------------------------------------------------------------- Cartesian Forces: Max 0.012779360 RMS 0.003294626 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 = 0.000005566 at pt 69 Maximum DWI gradient std dev = 0.025425735 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48850 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708162 0.720550 -0.658588 2 6 0 -0.708120 -0.720333 -0.658781 3 6 0 -1.840888 -1.411403 -0.084054 4 6 0 -2.898212 -0.719392 0.425626 5 6 0 -2.898238 0.719224 0.425847 6 6 0 -1.840944 1.411419 -0.083642 7 6 0 0.480537 1.387084 -0.973899 8 6 0 0.480618 -1.386740 -0.974235 9 1 0 -1.824592 -2.500674 -0.082335 10 1 0 -3.761335 -1.233312 0.847180 11 1 0 -3.761371 1.232984 0.847572 12 1 0 -1.824683 2.500690 -0.081608 13 1 0 1.102768 1.107765 -1.820583 14 1 0 1.102831 -1.107228 -1.820864 15 1 0 0.595042 -2.436477 -0.726959 16 1 0 0.594934 2.436767 -0.726390 17 16 0 1.743317 0.000019 0.324567 18 8 0 3.076135 0.000155 -0.195956 19 8 0 1.381576 -0.000533 1.708655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440884 0.000000 3 C 2.481609 1.446047 0.000000 4 C 2.836419 2.443858 1.362566 0.000000 5 C 2.443856 2.836435 2.432603 1.438617 0.000000 6 C 1.446049 2.481621 2.822822 2.432597 1.362565 7 C 1.398819 2.439962 3.743310 4.220410 3.717721 8 C 2.439981 1.398824 2.486448 3.717722 4.220425 9 H 3.457567 2.179085 1.089395 2.140946 3.432013 10 H 3.925147 3.442845 2.141735 1.089404 2.175972 11 H 3.442846 3.925161 3.398377 2.175973 1.089403 12 H 2.179088 3.457576 3.912127 3.432009 2.140947 13 H 2.186238 2.823304 4.245804 4.938806 4.604939 14 H 2.823359 2.186246 3.431402 4.604941 4.938846 15 H 3.416114 2.155928 2.719900 4.059514 4.846691 16 H 2.155935 3.416110 4.599373 4.846706 4.059539 17 S 2.737793 2.737777 3.873707 4.698038 4.698037 18 O 3.879936 3.879935 5.116847 6.049540 6.049531 19 O 3.238952 3.238780 3.948244 4.525429 4.525533 6 7 8 9 10 6 C 0.000000 7 C 2.486448 0.000000 8 C 3.743327 2.773824 0.000000 9 H 3.912128 4.606861 2.711149 0.000000 10 H 3.398372 5.308133 4.619010 2.494229 0.000000 11 H 2.141737 4.619014 5.308146 4.307673 2.466296 12 H 1.089395 2.711151 4.606877 5.001365 4.307672 13 H 3.431415 1.087227 2.706646 4.961026 6.021387 14 H 4.245861 2.706694 1.087225 3.678856 5.549276 15 H 4.599368 3.833238 1.084521 2.504853 4.785764 16 H 2.719920 1.084519 3.833237 5.535995 5.909542 17 S 3.873708 2.281355 2.281314 4.375958 5.665282 18 O 5.116829 3.043993 3.043994 5.503106 7.025707 19 O 3.948490 3.151738 3.151379 4.442731 5.358303 11 12 13 14 15 11 H 0.000000 12 H 2.494236 0.000000 13 H 5.549287 3.678892 0.000000 14 H 6.021429 4.961091 2.214993 0.000000 15 H 5.909520 5.535988 3.743721 1.794821 0.000000 16 H 4.785796 2.504871 1.794826 3.743759 4.873244 17 S 5.665274 4.375953 2.497814 2.497818 2.891497 18 O 7.025689 5.503069 2.785747 2.785776 3.517806 19 O 5.358445 4.443114 3.709660 3.709445 3.533365 16 17 18 19 16 H 0.000000 17 S 2.891546 0.000000 18 O 3.517782 1.430855 0.000000 19 O 3.533933 1.430579 2.549329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511782 0.7062899 0.6588413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5401267728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000010 0.000000 0.000015 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.605243213158E-03 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003435005 -0.003031105 0.002541540 2 6 -0.003436837 0.003029764 0.002542127 3 6 0.001729698 0.000671474 -0.001965222 4 6 -0.000843561 0.001956262 -0.000062425 5 6 -0.000842905 -0.001956818 -0.000064165 6 6 0.001730615 -0.000672018 -0.001966408 7 6 0.013405403 -0.008533617 0.011351334 8 6 0.013405193 0.008535418 0.011350666 9 1 0.000077741 0.000073203 -0.000057483 10 1 0.000066580 -0.000036116 0.000007057 11 1 0.000066608 0.000036175 0.000006825 12 1 0.000077763 -0.000073275 -0.000057681 13 1 -0.001154415 0.000665336 -0.000858987 14 1 -0.001154930 -0.000664614 -0.000859607 15 1 0.000860350 0.000736102 0.001165768 16 1 0.000860119 -0.000736108 0.001166140 17 16 -0.019867945 -0.000011922 -0.021309792 18 8 -0.002721363 0.000002364 0.001879884 19 8 0.001176890 0.000009496 -0.004809571 ------------------------------------------------------------------- Cartesian Forces: Max 0.021309792 RMS 0.005518749 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 = 0.000003316 at pt 70 Maximum DWI gradient std dev = 0.010978916 at pt 15 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73276 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711696 0.717444 -0.655894 2 6 0 -0.711655 -0.717228 -0.656086 3 6 0 -1.839142 -1.410706 -0.086108 4 6 0 -2.899079 -0.717352 0.425548 5 6 0 -2.899104 0.717183 0.425767 6 6 0 -1.839197 1.410722 -0.085698 7 6 0 0.494298 1.378281 -0.962038 8 6 0 0.494379 -1.377936 -0.962374 9 1 0 -1.823688 -2.499800 -0.082982 10 1 0 -3.760496 -1.233809 0.847336 11 1 0 -3.760532 1.233482 0.847725 12 1 0 -1.823780 2.499815 -0.082257 13 1 0 1.089959 1.115494 -1.833302 14 1 0 1.090017 -1.114949 -1.833591 15 1 0 0.605376 -2.427731 -0.712856 16 1 0 0.605266 2.428021 -0.712284 17 16 0 1.735661 0.000015 0.316346 18 8 0 3.073997 0.000157 -0.194547 19 8 0 1.382445 -0.000527 1.704929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434671 0.000000 3 C 2.474835 1.441185 0.000000 4 C 2.830688 2.440236 1.366015 0.000000 5 C 2.440235 2.830702 2.431758 1.434535 0.000000 6 C 1.441186 2.474846 2.821428 2.431752 1.366015 7 C 1.408847 2.437024 3.740407 4.222804 3.725350 8 C 2.437039 1.408853 2.492837 3.725353 4.222817 9 H 3.451871 2.177758 1.089208 2.142939 3.429916 10 H 3.919473 3.438395 2.143411 1.089345 2.173956 11 H 3.438396 3.919485 3.399340 2.173957 1.089344 12 H 2.177760 3.451879 3.910553 3.429912 2.142939 13 H 2.188766 2.826751 4.244291 4.937018 4.601595 14 H 2.826801 2.188772 3.423615 4.601595 4.937054 15 H 3.410285 2.159540 2.720813 4.062334 4.844412 16 H 2.159547 3.410283 4.593806 4.844426 4.062356 17 S 2.729380 2.729362 3.864107 4.691200 4.691200 18 O 3.880569 3.880570 5.112850 6.047890 6.047881 19 O 3.236417 3.236249 3.946523 4.525716 4.525818 6 7 8 9 10 6 C 0.000000 7 C 2.492835 0.000000 8 C 3.740421 2.756216 0.000000 9 H 3.910554 4.602750 2.721277 0.000000 10 H 3.399336 5.310378 4.625990 2.493882 0.000000 11 H 2.143413 4.625991 5.310389 4.307548 2.467290 12 H 1.089208 2.721275 4.602762 4.999616 4.307547 13 H 3.423630 1.087644 2.707475 4.962188 6.019299 14 H 4.244342 2.707523 1.087643 3.670439 5.543372 15 H 4.593799 3.815777 1.084735 2.510436 4.787534 16 H 2.720829 1.084733 3.815776 5.529852 5.907731 17 S 3.864110 2.252747 2.252700 4.367781 5.657916 18 O 5.112830 3.023759 3.023761 5.499960 7.022713 19 O 3.946764 3.130915 3.130562 4.440978 5.357826 11 12 13 14 15 11 H 0.000000 12 H 2.493888 0.000000 13 H 5.543383 3.670474 0.000000 14 H 6.019337 4.962248 2.230442 0.000000 15 H 5.907711 5.529843 3.747621 1.792853 0.000000 16 H 4.787562 2.510449 1.792857 3.747659 4.855752 17 S 5.657910 4.367781 2.506434 2.506438 2.868929 18 O 7.022693 5.499920 2.804622 2.804658 3.501053 19 O 5.357965 4.441354 3.721576 3.721367 3.512953 16 17 18 19 16 H 0.000000 17 S 2.868987 0.000000 18 O 3.501030 1.432534 0.000000 19 O 3.513512 1.432803 2.543493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662998 0.7078948 0.6601770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8018987014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247135536108E-02 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-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 6 -0.004655033 -0.003725055 0.003775624 2 6 -0.004656769 0.003723500 0.003776108 3 6 0.002410063 0.000908691 -0.002887269 4 6 -0.001250570 0.002832424 -0.000103812 5 6 -0.001250034 -0.002832990 -0.000105721 6 6 0.002410728 -0.000908739 -0.002888374 7 6 0.018866146 -0.012201426 0.016062283 8 6 0.018865881 0.012201888 0.016061861 9 1 0.000104480 0.000098904 -0.000068581 10 1 0.000101092 -0.000058340 0.000024863 11 1 0.000101093 0.000058377 0.000024642 12 1 0.000104469 -0.000098956 -0.000068788 13 1 -0.001601799 0.000977594 -0.001203564 14 1 -0.001602352 -0.000976967 -0.001204290 15 1 0.001176172 0.001012533 0.001579145 16 1 0.001175988 -0.001012637 0.001579420 17 16 -0.027754804 -0.000012395 -0.029895435 18 8 -0.004043549 0.000002471 0.002484400 19 8 0.001498797 0.000011123 -0.006942512 ------------------------------------------------------------------- Cartesian Forces: Max 0.029895435 RMS 0.007758653 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 = 0.000002989 at pt 13 Maximum DWI gradient std dev = 0.007486709 at pt 12 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97705 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715074 0.714809 -0.653038 2 6 0 -0.715035 -0.714595 -0.653229 3 6 0 -1.837384 -1.410062 -0.088258 4 6 0 -2.900009 -0.715255 0.425456 5 6 0 -2.900034 0.715086 0.425675 6 6 0 -1.837440 1.410079 -0.087849 7 6 0 0.508094 1.369338 -0.950141 8 6 0 0.508175 -1.368992 -0.950476 9 1 0 -1.822846 -2.498987 -0.083530 10 1 0 -3.759596 -1.234350 0.847597 11 1 0 -3.759633 1.234023 0.847985 12 1 0 -1.822938 2.499002 -0.082807 13 1 0 1.076921 1.123809 -1.844842 14 1 0 1.076975 -1.123259 -1.845137 15 1 0 0.615566 -2.419050 -0.699180 16 1 0 0.615454 2.419339 -0.698607 17 16 0 1.728046 0.000012 0.308123 18 8 0 3.071711 0.000158 -0.193228 19 8 0 1.383220 -0.000521 1.701042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429404 0.000000 3 C 2.468529 1.436154 0.000000 4 C 2.825274 2.436734 1.369610 0.000000 5 C 2.436733 2.825286 2.430968 1.430340 0.000000 6 C 1.436155 2.468539 2.820141 2.430962 1.369609 7 C 1.418738 2.434537 3.737536 4.225275 3.733128 8 C 2.434551 1.418743 2.499351 3.733132 4.225288 9 H 3.446736 2.176203 1.089032 2.145006 3.427811 10 H 3.914108 3.433945 2.145134 1.089290 2.171903 11 H 3.433946 3.914120 3.400408 2.171904 1.089290 12 H 2.176205 3.446743 3.909095 3.427807 2.145006 13 H 2.190645 2.830331 4.242554 4.934813 4.597660 14 H 2.830377 2.190650 3.415021 4.597658 4.934845 15 H 3.404968 2.162817 2.721809 4.065340 4.842267 16 H 2.162823 3.404967 4.588383 4.842280 4.065360 17 S 2.720956 2.720938 3.854572 4.684471 4.684472 18 O 3.880966 3.880969 5.108714 6.046158 6.046148 19 O 3.233609 3.233445 3.944705 4.525926 4.526027 6 7 8 9 10 6 C 0.000000 7 C 2.499347 0.000000 8 C 3.737549 2.738330 0.000000 9 H 3.909096 4.598721 2.731692 0.000000 10 H 3.400404 5.312648 4.633040 2.493453 0.000000 11 H 2.145136 4.633039 5.312658 4.307462 2.468373 12 H 1.089032 2.731688 4.598730 4.997990 4.307461 13 H 3.415037 1.088274 2.708767 4.963418 6.016813 14 H 4.242602 2.708816 1.088272 3.661263 5.536748 15 H 4.588375 3.798212 1.085036 2.516201 4.789371 16 H 2.721823 1.085034 3.798211 5.523909 5.906036 17 S 3.854578 2.224087 2.224035 4.359728 5.650566 18 O 5.108693 3.003283 3.003285 5.496768 7.019551 19 O 3.944942 3.109844 3.109497 4.439132 5.357169 11 12 13 14 15 11 H 0.000000 12 H 2.493458 0.000000 13 H 5.536761 3.661299 0.000000 14 H 6.016848 4.963474 2.247068 0.000000 15 H 5.906016 5.523899 3.751965 1.790305 0.000000 16 H 4.789395 2.516210 1.790309 3.752004 4.838390 17 S 5.650562 4.359732 2.514386 2.514390 2.846776 18 O 7.019531 5.496727 2.823049 2.823091 3.484424 19 O 5.357307 4.439502 3.732456 3.732253 3.492799 16 17 18 19 16 H 0.000000 17 S 2.846842 0.000000 18 O 3.484400 1.434151 0.000000 19 O 3.493351 1.434967 2.537570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815777 0.7095134 0.6614999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0678809418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.652245948675E-02 A.U. after 17 cycles NFock= 16 Conv=0.82D-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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005337220 -0.003810729 0.004956985 2 6 -0.005338802 0.003808880 0.004957261 3 6 0.002925493 0.001034324 -0.003703930 4 6 -0.001614015 0.003530802 -0.000190098 5 6 -0.001613557 -0.003531378 -0.000192143 6 6 0.002925985 -0.001033996 -0.003704975 7 6 0.023438519 -0.015514588 0.020261598 8 6 0.023437935 0.015513791 0.020261370 9 1 0.000119216 0.000112740 -0.000074191 10 1 0.000132709 -0.000081164 0.000043349 11 1 0.000132688 0.000081182 0.000043137 12 1 0.000119185 -0.000112781 -0.000074404 13 1 -0.001951663 0.001256263 -0.001364764 14 1 -0.001952206 -0.001255693 -0.001365553 15 1 0.001471398 0.001260083 0.001947499 16 1 0.001471279 -0.001260302 0.001947713 17 16 -0.034593756 -0.000012613 -0.037537384 18 8 -0.005420289 0.000002552 0.002907856 19 8 0.001647100 0.000012628 -0.009119327 ------------------------------------------------------------------- Cartesian Forces: Max 0.037537384 RMS 0.009708406 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 = 0.000005116 at pt 27 Maximum DWI gradient std dev = 0.005917342 at pt 24 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.22134 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718091 0.712734 -0.650045 2 6 0 -0.718052 -0.712520 -0.650236 3 6 0 -1.835688 -1.409492 -0.090453 4 6 0 -2.900964 -0.713191 0.425319 5 6 0 -2.900989 0.713022 0.425537 6 6 0 -1.835743 1.409509 -0.090044 7 6 0 0.521785 1.360205 -0.938114 8 6 0 0.521866 -1.359861 -0.938449 9 1 0 -1.822087 -2.498261 -0.084017 10 1 0 -3.758659 -1.234940 0.847923 11 1 0 -3.758695 1.234613 0.848309 12 1 0 -1.822179 2.498276 -0.083295 13 1 0 1.064108 1.132407 -1.854737 14 1 0 1.064158 -1.131853 -1.855037 15 1 0 0.625910 -2.410288 -0.685524 16 1 0 0.625798 2.410575 -0.684949 17 16 0 1.720427 0.000009 0.299822 18 8 0 3.069240 0.000159 -0.191993 19 8 0 1.383891 -0.000515 1.696909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425255 0.000000 3 C 2.462927 1.431166 0.000000 4 C 2.820391 2.433501 1.373197 0.000000 5 C 2.433500 2.820403 2.430263 1.426213 0.000000 6 C 1.431168 2.462936 2.819001 2.430257 1.373196 7 C 1.428109 2.432336 3.734626 4.227663 3.740825 8 C 2.432348 1.428115 2.505917 3.740830 4.227675 9 H 3.442338 2.174481 1.088873 2.147062 3.425787 10 H 3.909270 3.429678 2.146820 1.089245 2.169922 11 H 3.429679 3.909281 3.401547 2.169922 1.089244 12 H 2.174483 3.442344 3.907798 3.425783 2.147062 13 H 2.191721 2.833844 4.240609 4.932209 4.593204 14 H 2.833888 2.191725 3.405869 4.593201 4.932238 15 H 3.400127 2.165616 2.723080 4.068532 4.840303 16 H 2.165622 3.400127 4.583149 4.840317 4.068550 17 S 2.712303 2.712284 3.845121 4.677783 4.677785 18 O 3.880909 3.880913 5.104483 6.044277 6.044267 19 O 3.230363 3.230202 3.942786 4.526017 4.526115 6 7 8 9 10 6 C 0.000000 7 C 2.505911 0.000000 8 C 3.734637 2.720066 0.000000 9 H 3.907799 4.594669 2.742285 0.000000 10 H 3.401543 5.314781 4.640002 2.492951 0.000000 11 H 2.146821 4.639999 5.314791 4.307439 2.469552 12 H 1.088873 2.742278 4.594677 4.996538 4.307438 13 H 3.405886 1.089130 2.710167 4.964607 6.013965 14 H 4.240654 2.710216 1.089129 3.651574 5.529573 15 H 4.583140 3.780378 1.085446 2.522348 4.791382 16 H 2.723092 1.085444 3.780377 5.518146 5.904484 17 S 3.845130 2.195303 2.195247 4.351792 5.643216 18 O 5.104461 2.982608 2.982611 5.493528 7.016203 19 O 3.943020 3.088387 3.088045 4.437198 5.356341 11 12 13 14 15 11 H 0.000000 12 H 2.492955 0.000000 13 H 5.529587 3.651610 0.000000 14 H 6.013997 4.964660 2.264260 0.000000 15 H 5.904465 5.518136 3.756297 1.787238 0.000000 16 H 4.791404 2.522354 1.787242 3.756337 4.820863 17 S 5.643214 4.351801 2.520953 2.520956 2.824607 18 O 7.016182 5.493486 2.840292 2.840339 3.467520 19 O 5.356478 4.437563 3.741653 3.741454 3.472395 16 17 18 19 16 H 0.000000 17 S 2.824679 0.000000 18 O 3.467495 1.435681 0.000000 19 O 3.472940 1.437049 2.531473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971308 0.7111763 0.6628214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3429837073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113619526695E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005335098 -0.003363984 0.005969924 2 6 -0.005336510 0.003361899 0.005969918 3 6 0.003194498 0.001030249 -0.004306716 4 6 -0.001875472 0.003932709 -0.000336038 5 6 -0.001875086 -0.003933279 -0.000338141 6 6 0.003194862 -0.001029659 -0.004307691 7 6 0.026667646 -0.018201755 0.023652679 8 6 0.026666617 0.018199675 0.023652472 9 1 0.000120077 0.000113011 -0.000077579 10 1 0.000156684 -0.000101739 0.000057348 11 1 0.000156651 0.000101741 0.000057143 12 1 0.000120035 -0.000113044 -0.000077790 13 1 -0.002147215 0.001457579 -0.001319009 14 1 -0.002147716 -0.001457068 -0.001319808 15 1 0.001733875 0.001465711 0.002263013 16 1 0.001733837 -0.001466052 0.002263211 17 16 -0.039894705 -0.000012478 -0.043720431 18 8 -0.006742465 0.000002580 0.003126099 19 8 0.001609484 0.000013906 -0.011208604 ------------------------------------------------------------------- Cartesian Forces: Max 0.043720431 RMS 0.011220702 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004697574 at pt 24 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46562 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720630 0.711202 -0.646922 2 6 0 -0.720592 -0.710989 -0.647114 3 6 0 -1.834096 -1.409012 -0.092653 4 6 0 -2.901920 -0.711224 0.425112 5 6 0 -2.901944 0.711054 0.425329 6 6 0 -1.834151 1.409029 -0.092245 7 6 0 0.535276 1.350888 -0.925913 8 6 0 0.535356 -1.350545 -0.926249 9 1 0 -1.821434 -2.497642 -0.084475 10 1 0 -3.757706 -1.235573 0.848275 11 1 0 -3.757743 1.235246 0.848660 12 1 0 -1.821526 2.497657 -0.083754 13 1 0 1.051890 1.141063 -1.862710 14 1 0 1.051938 -1.140506 -1.863015 15 1 0 0.636573 -2.401376 -0.671631 16 1 0 0.636461 2.401661 -0.671055 17 16 0 1.712785 0.000007 0.291405 18 8 0 3.066566 0.000160 -0.190844 19 8 0 1.384446 -0.000510 1.692474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422191 0.000000 3 C 2.458114 1.426378 0.000000 4 C 2.816128 2.430609 1.376676 0.000000 5 C 2.430608 2.816139 2.429668 1.422278 0.000000 6 C 1.426379 2.458123 2.818041 2.429663 1.376675 7 C 1.436780 2.430282 3.731661 4.229881 3.748297 8 C 2.430293 1.436786 2.512489 3.748303 4.229892 9 H 3.438720 2.172681 1.088734 2.149051 3.423906 10 H 3.905045 3.425703 2.148419 1.089211 2.168080 11 H 3.425704 3.905056 3.402733 2.168081 1.089210 12 H 2.172683 3.438726 3.906699 3.423903 2.149051 13 H 2.191974 2.837158 4.238502 4.929271 4.588337 14 H 2.837200 2.191977 3.396390 4.588333 4.929298 15 H 3.395696 2.167926 2.724740 4.071902 4.838558 16 H 2.167932 3.395697 4.578147 4.838571 4.071919 17 S 2.703288 2.703268 3.835779 4.671106 4.671108 18 O 3.880263 3.880268 5.100186 6.042209 6.042198 19 O 3.226555 3.226397 3.940758 4.525953 4.526050 6 7 8 9 10 6 C 0.000000 7 C 2.512482 0.000000 8 C 3.731672 2.701434 0.000000 9 H 3.906699 4.590565 2.752975 0.000000 10 H 3.402729 5.316693 4.646777 2.492387 0.000000 11 H 2.148421 4.646773 5.316702 4.307493 2.470820 12 H 1.088734 2.752967 4.590572 4.995299 4.307491 13 H 3.396408 1.090186 2.711435 4.965711 6.010828 14 H 4.238545 2.711484 1.090185 3.641605 5.522029 15 H 4.578138 3.762234 1.085965 2.528995 4.793631 16 H 2.724750 1.085962 3.762233 5.512576 5.903096 17 S 3.835790 2.166396 2.166337 4.343989 5.635871 18 O 5.100162 2.961794 2.961798 5.490252 7.012667 19 O 3.940988 3.066484 3.066148 4.435187 5.355351 11 12 13 14 15 11 H 0.000000 12 H 2.492391 0.000000 13 H 5.522044 3.641641 0.000000 14 H 6.010858 4.965762 2.281569 0.000000 15 H 5.903077 5.512564 3.760323 1.783736 0.000000 16 H 4.793651 2.528999 1.783740 3.760364 4.803037 17 S 5.635870 4.344002 2.525669 2.525672 2.802198 18 O 7.012646 5.490209 2.855821 2.855872 3.450130 19 O 5.355486 4.435547 3.748749 3.748554 3.451444 16 17 18 19 16 H 0.000000 17 S 2.802275 0.000000 18 O 3.450104 1.437111 0.000000 19 O 3.451982 1.439028 2.525157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130276 0.7129010 0.6641473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6300114941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167712213751E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004757208 -0.002625313 0.006792948 2 6 -0.004758455 0.002623068 0.006792644 3 6 0.003235001 0.000913342 -0.004675759 4 6 -0.002022153 0.004040299 -0.000538729 5 6 -0.002021834 -0.004040847 -0.000540822 6 6 0.003235251 -0.000912584 -0.004676648 7 6 0.028557282 -0.020159944 0.026181429 8 6 0.028555719 0.020156555 0.026181038 9 1 0.000109144 0.000101905 -0.000081708 10 1 0.000171511 -0.000118043 0.000063895 11 1 0.000171465 0.000118034 0.000063701 12 1 0.000109097 -0.000101933 -0.000081911 13 1 -0.002184147 0.001573744 -0.001109114 14 1 -0.002184579 -0.001573291 -0.001109896 15 1 0.001953747 0.001622592 0.002524415 16 1 0.001953798 -0.001623062 0.002524630 17 16 -0.043594689 -0.000012010 -0.048338683 18 8 -0.007932921 0.000002556 0.003148165 19 8 0.001403970 0.000014933 -0.013119596 ------------------------------------------------------------------- Cartesian Forces: Max 0.048338683 RMS 0.012283542 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 = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791117 at pt 47 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70990 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722640 0.710145 -0.643664 2 6 0 -0.722602 -0.709933 -0.643856 3 6 0 -1.832630 -1.408635 -0.094834 4 6 0 -2.902857 -0.709391 0.424815 5 6 0 -2.902881 0.709221 0.425030 6 6 0 -1.832684 1.408653 -0.094425 7 6 0 0.548502 1.341429 -0.913524 8 6 0 0.548582 -1.341088 -0.913860 9 1 0 -1.820900 -2.497142 -0.084934 10 1 0 -3.756759 -1.236241 0.848617 11 1 0 -3.756796 1.235914 0.849002 12 1 0 -1.820992 2.497157 -0.084214 13 1 0 1.040558 1.149628 -1.868640 14 1 0 1.040604 -1.149069 -1.868949 15 1 0 0.647623 -2.392303 -0.657347 16 1 0 0.647511 2.392585 -0.656770 17 16 0 1.705123 0.000005 0.282860 18 8 0 3.063682 0.000161 -0.189791 19 8 0 1.384871 -0.000505 1.687704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420078 0.000000 3 C 2.454082 1.421890 0.000000 4 C 2.812485 2.428078 1.379986 0.000000 5 C 2.428077 2.812496 2.429200 1.418612 0.000000 6 C 1.421891 2.454091 2.817288 2.429195 1.379986 7 C 1.444696 2.428274 3.728659 4.231890 3.755458 8 C 2.428285 1.444703 2.519034 3.755465 4.231901 9 H 3.435847 2.170891 1.088615 2.150936 3.422209 10 H 3.901435 3.422073 2.149905 1.089187 2.166415 11 H 3.422073 3.901445 3.403951 2.166416 1.089187 12 H 2.170893 3.435853 3.905824 3.422205 2.150936 13 H 2.191479 2.840211 4.236309 4.926095 4.583186 14 H 2.840252 2.191481 3.386788 4.583181 4.926120 15 H 3.391606 2.169808 2.726843 4.075435 4.837052 16 H 2.169814 3.391607 4.573418 4.837065 4.075450 17 S 2.693841 2.693820 3.826567 4.664426 4.664429 18 O 3.878958 3.878964 5.095841 6.039933 6.039922 19 O 3.222097 3.221942 3.938602 4.525707 4.525802 6 7 8 9 10 6 C 0.000000 7 C 2.519026 0.000000 8 C 3.728669 2.682517 0.000000 9 H 3.905824 4.586421 2.763697 0.000000 10 H 3.403947 5.318345 4.653308 2.491774 0.000000 11 H 2.149907 4.653302 5.318354 4.307625 2.472155 12 H 1.088615 2.763687 4.586427 4.994299 4.307624 13 H 3.386806 1.091400 2.712437 4.966738 6.007505 14 H 4.236350 2.712487 1.091399 3.631558 5.514295 15 H 4.573409 3.743823 1.086582 2.536188 4.796142 16 H 2.726853 1.086579 3.743821 5.507221 5.901878 17 S 3.826580 2.137410 2.137348 4.336341 5.628547 18 O 5.095817 2.940904 2.940911 5.486954 7.008951 19 O 3.938829 3.044123 3.043794 4.433104 5.354201 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 5.514311 3.631595 0.000000 14 H 6.007532 4.966788 2.298698 0.000000 15 H 5.901860 5.507210 3.763895 1.779900 0.000000 16 H 4.796161 2.536191 1.779904 3.763937 4.784888 17 S 5.628547 4.336358 2.528286 2.528288 2.779467 18 O 7.008930 5.486910 2.869292 2.869346 3.432177 19 O 5.354334 4.433460 3.753524 3.753332 3.429796 16 17 18 19 16 H 0.000000 17 S 2.779548 0.000000 18 O 3.432149 1.438431 0.000000 19 O 3.430326 1.440885 2.518610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292997 0.7146968 0.6654796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9302993278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225476373672E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003803973 -0.001820095 0.007451382 2 6 -0.003805081 0.001817745 0.007450799 3 6 0.003109771 0.000716093 -0.004839119 4 6 -0.002065645 0.003914585 -0.000787189 5 6 -0.002065402 -0.003915084 -0.000789204 6 6 0.003109920 -0.000715248 -0.004839908 7 6 0.029311351 -0.021377729 0.027905247 8 6 0.029309210 0.021373033 0.027904475 9 1 0.000090172 0.000082996 -0.000088609 10 1 0.000177332 -0.000129079 0.000061892 11 1 0.000177279 0.000129057 0.000061706 12 1 0.000090123 -0.000083017 -0.000088799 13 1 -0.002087528 0.001617396 -0.000797774 14 1 -0.002087881 -0.001617005 -0.000798530 15 1 0.002123801 0.001728420 0.002733129 16 1 0.002123950 -0.001729022 0.002733397 17 16 -0.045821308 -0.000011245 -0.051471276 18 8 -0.008943032 0.000002486 0.002991643 19 8 0.001056941 0.000015711 -0.014793262 ------------------------------------------------------------------- Cartesian Forces: Max 0.051471276 RMS 0.012941625 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 = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003170106 at pt 47 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95418 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724108 0.709477 -0.640254 2 6 0 -0.724070 -0.709266 -0.640446 3 6 0 -1.831293 -1.408369 -0.096976 4 6 0 -2.903762 -0.707714 0.424409 5 6 0 -2.903787 0.707543 0.424624 6 6 0 -1.831348 1.408387 -0.096568 7 6 0 0.561423 1.331891 -0.900941 8 6 0 0.561501 -1.331552 -0.901278 9 1 0 -1.820493 -2.496769 -0.085425 10 1 0 -3.755832 -1.236930 0.848916 11 1 0 -3.755870 1.236603 0.849299 12 1 0 -1.820586 2.496783 -0.084706 13 1 0 1.030324 1.158023 -1.872520 14 1 0 1.030368 -1.157462 -1.872833 15 1 0 0.659066 -2.383095 -0.642567 16 1 0 0.658956 2.383373 -0.641988 17 16 0 1.697450 0.000003 0.274187 18 8 0 3.060591 0.000162 -0.188851 19 8 0 1.385148 -0.000500 1.682580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418743 0.000000 3 C 2.450772 1.417761 0.000000 4 C 2.809418 2.425897 1.383095 0.000000 5 C 2.425896 2.809428 2.428867 1.415257 0.000000 6 C 1.417762 2.450779 2.816756 2.428862 1.383094 7 C 1.451877 2.426247 3.725651 4.233681 3.762262 8 C 2.426257 1.451884 2.525523 3.762269 4.233692 9 H 3.433643 2.169183 1.088514 2.152701 3.420715 10 H 3.898394 3.418802 2.151268 1.089174 2.164944 11 H 3.418802 3.898404 3.405189 2.164945 1.089173 12 H 2.169185 3.433649 3.905186 3.420712 2.152701 13 H 2.190366 2.843004 4.234120 4.922793 4.577885 14 H 2.843043 2.190367 3.377236 4.577879 4.922817 15 H 3.387797 2.171353 2.729404 4.079104 4.835790 16 H 2.171359 3.387799 4.568992 4.835802 4.079118 17 S 2.683933 2.683911 3.817500 4.657745 4.657750 18 O 3.876962 3.876969 5.091457 6.037441 6.037429 19 O 3.216921 3.216769 3.936294 4.525251 4.525345 6 7 8 9 10 6 C 0.000000 7 C 2.525514 0.000000 8 C 3.725661 2.663443 0.000000 9 H 3.905187 4.582273 2.774390 0.000000 10 H 3.405185 5.319731 4.659560 2.491129 0.000000 11 H 2.151269 4.659553 5.319740 4.307837 2.473534 12 H 1.088514 2.774379 4.582279 4.993552 4.307835 13 H 3.377255 1.092732 2.713133 4.967732 6.004107 14 H 4.234160 2.713182 1.092732 3.621599 5.506536 15 H 4.568983 3.725239 1.087286 2.543923 4.798910 16 H 2.729413 1.087283 3.725238 5.502110 5.900826 17 S 3.817515 2.108414 2.108350 4.328870 5.621264 18 O 5.091432 2.920003 2.920011 5.483643 7.005068 19 O 3.936518 3.021319 3.020996 4.430952 5.352891 11 12 13 14 15 11 H 0.000000 12 H 2.491133 0.000000 13 H 5.506552 3.621635 0.000000 14 H 6.004133 4.967780 2.315484 0.000000 15 H 5.900808 5.502098 3.766979 1.775837 0.000000 16 H 4.798927 2.543925 1.775840 3.767020 4.766468 17 S 5.621266 4.328890 2.528718 2.528719 2.756417 18 O 7.005047 5.483598 2.880515 2.880572 3.413662 19 O 5.353022 4.431303 3.755903 3.755714 3.407383 16 17 18 19 16 H 0.000000 17 S 2.756501 0.000000 18 O 3.413632 1.439638 0.000000 19 O 3.407905 1.442603 2.511844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459544 0.7165687 0.6668179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2442581699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285183904856E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002662288 -0.001090908 0.007979730 2 6 -0.002663290 0.001088492 0.007978896 3 6 0.002884906 0.000472960 -0.004838386 4 6 -0.002024934 0.003627832 -0.001069016 5 6 -0.002024755 -0.003628275 -0.001070919 6 6 0.002884967 -0.000472072 -0.004839076 7 6 0.029161188 -0.021883349 0.028908529 8 6 0.029158464 0.021877383 0.028907194 9 1 0.000066980 0.000059729 -0.000099425 10 1 0.000175295 -0.000134498 0.000051129 11 1 0.000175233 0.000134473 0.000050953 12 1 0.000066929 -0.000059748 -0.000099597 13 1 -0.001892510 0.001608330 -0.000441583 14 1 -0.001892787 -0.001607996 -0.000442325 15 1 0.002239664 0.001783535 0.002891688 16 1 0.002239911 -0.001784270 0.002892026 17 16 -0.046743689 -0.000010281 -0.053243880 18 8 -0.009743410 0.000002391 0.002673735 19 8 0.000594127 0.000016272 -0.016189672 ------------------------------------------------------------------- Cartesian Forces: Max 0.053243880 RMS 0.013248280 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 = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002669881 at pt 47 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.19846 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725042 0.709112 -0.636665 2 6 0 -0.725005 -0.708902 -0.636858 3 6 0 -1.830080 -1.408216 -0.099071 4 6 0 -2.904628 -0.706201 0.423878 5 6 0 -2.904652 0.706031 0.424092 6 6 0 -1.830135 1.408234 -0.098664 7 6 0 0.574012 1.322351 -0.888168 8 6 0 0.574088 -1.322015 -0.888505 9 1 0 -1.820212 -2.496523 -0.085980 10 1 0 -3.754941 -1.237629 0.849133 11 1 0 -3.754979 1.237301 0.849516 12 1 0 -1.820305 2.496537 -0.085262 13 1 0 1.021324 1.166228 -1.874420 14 1 0 1.021367 -1.165665 -1.874737 15 1 0 0.670876 -2.373796 -0.627208 16 1 0 0.670767 2.374070 -0.626626 17 16 0 1.689785 0.000002 0.265395 18 8 0 3.057299 0.000163 -0.188046 19 8 0 1.385255 -0.000494 1.677087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418014 0.000000 3 C 2.448100 1.414017 0.000000 4 C 2.806859 2.424030 1.385985 0.000000 5 C 2.424029 2.806868 2.428671 1.412231 0.000000 6 C 1.414018 2.448108 2.816451 2.428667 1.385984 7 C 1.458374 2.424168 3.722678 4.235259 3.768684 8 C 2.424178 1.458382 2.531929 3.768692 4.235270 9 H 3.432017 2.167609 1.088430 2.154336 3.419434 10 H 3.895855 3.415879 2.152506 1.089169 2.163669 11 H 3.415880 3.895864 3.406437 2.163669 1.089169 12 H 2.167610 3.432023 3.904790 3.419431 2.154336 13 H 2.188787 2.845583 4.232037 4.919478 4.572552 14 H 2.845620 2.188788 3.367873 4.572545 4.919500 15 H 3.384227 2.172659 2.732407 4.082876 4.834766 16 H 2.172664 3.384229 4.564892 4.834778 4.082890 17 S 2.673563 2.673540 3.808590 4.651071 4.651076 18 O 3.874270 3.874278 5.087035 6.034730 6.034718 19 O 3.210973 3.210823 3.933802 4.524561 4.524653 6 7 8 9 10 6 C 0.000000 7 C 2.531919 0.000000 8 C 3.722687 2.644366 0.000000 9 H 3.904790 4.578166 2.784993 0.000000 10 H 3.406433 5.320859 4.665512 2.490467 0.000000 11 H 2.152507 4.665505 5.320868 4.308122 2.474930 12 H 1.088429 2.784981 4.578172 4.993059 4.308121 13 H 3.367892 1.094146 2.713559 4.968761 6.000748 14 H 4.232075 2.713608 1.094146 3.611842 5.498887 15 H 4.564884 3.706613 1.088066 2.552157 4.801907 16 H 2.732415 1.088062 3.706612 5.497267 5.899926 17 S 3.808607 2.079486 2.079421 4.321594 5.614046 18 O 5.087009 2.899149 2.899160 5.480325 7.001034 19 O 3.934023 2.998094 2.997778 4.428722 5.351414 11 12 13 14 15 11 H 0.000000 12 H 2.490471 0.000000 13 H 5.498904 3.611878 0.000000 14 H 6.000773 4.968807 2.331893 0.000000 15 H 5.899908 5.497256 3.769631 1.771652 0.000000 16 H 4.801923 2.552158 1.771655 3.769672 4.747866 17 S 5.614050 4.321617 2.527000 2.526999 2.733099 18 O 7.001012 5.480280 2.889421 2.889481 3.394636 19 O 5.351544 4.429069 3.755914 3.755728 3.384180 16 17 18 19 16 H 0.000000 17 S 2.733185 0.000000 18 O 3.394602 1.440731 0.000000 19 O 3.384693 1.444165 2.504886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629832 0.7185190 0.6681606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5717360399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345380551025E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-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=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.55D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001471628 -0.000502736 0.008405684 2 6 -0.001472570 0.000500259 0.008404640 3 6 0.002612940 0.000213637 -0.004712415 4 6 -0.001918554 0.003242970 -0.001373048 5 6 -0.001918454 -0.003243332 -0.001374816 6 6 0.002612929 -0.000212761 -0.004713001 7 6 0.028300789 -0.021718847 0.029268692 8 6 0.028297487 0.021711678 0.029266627 9 1 0.000042741 0.000034954 -0.000114590 10 1 0.000166733 -0.000134472 0.000031799 11 1 0.000166670 0.000134443 0.000031631 12 1 0.000042692 -0.000034963 -0.000114741 13 1 -0.001634239 0.001566445 -0.000083398 14 1 -0.001634454 -0.001566173 -0.000084136 15 1 0.002299427 0.001789787 0.003003046 16 1 0.002299771 -0.001790648 0.003003481 17 16 -0.046514518 -0.000009139 -0.053775780 18 8 -0.010316556 0.000002275 0.002209993 19 8 0.000038793 0.000016622 -0.017279668 ------------------------------------------------------------------- Cartesian Forces: Max 0.053775780 RMS 0.013248768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002283902 at pt 47 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44274 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725463 0.708975 -0.632863 2 6 0 -0.725426 -0.708766 -0.633056 3 6 0 -1.828978 -1.408176 -0.101114 4 6 0 -2.905445 -0.704853 0.423202 5 6 0 -2.905470 0.704683 0.423415 6 6 0 -1.829032 1.408194 -0.100707 7 6 0 0.586250 1.312898 -0.875206 8 6 0 0.586325 -1.312565 -0.875544 9 1 0 -1.820051 -2.496402 -0.086634 10 1 0 -3.754098 -1.238322 0.849229 11 1 0 -3.754136 1.237995 0.849611 12 1 0 -1.820144 2.496416 -0.085916 13 1 0 1.013634 1.174284 -1.874453 14 1 0 1.013676 -1.173720 -1.874774 15 1 0 0.683002 -2.364464 -0.611187 16 1 0 0.682895 2.364734 -0.610603 17 16 0 1.682146 0.000000 0.256498 18 8 0 3.053813 0.000163 -0.187408 19 8 0 1.385167 -0.000489 1.671216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417741 0.000000 3 C 2.445982 1.410660 0.000000 4 C 2.804730 2.422433 1.388651 0.000000 5 C 2.422431 2.804739 2.428609 1.409536 0.000000 6 C 1.410661 2.445989 2.816370 2.428604 1.388651 7 C 1.464255 2.422035 3.719782 4.236640 3.774711 8 C 2.422045 1.464262 2.538221 3.774720 4.236651 9 H 3.430879 2.166200 1.088359 2.155843 3.418366 10 H 3.893738 3.413276 2.153623 1.089174 2.162581 11 H 3.413276 3.893747 3.407687 2.162582 1.089173 12 H 2.166201 3.430884 3.904632 3.418363 2.155843 13 H 2.186897 2.848031 4.230162 4.916255 4.567286 14 H 2.848067 2.186898 3.358797 4.567279 4.916276 15 H 3.380868 2.173818 2.735818 4.086713 4.833963 16 H 2.173823 3.380869 4.561133 4.833974 4.086726 17 S 2.662740 2.662716 3.799846 4.644416 4.644422 18 O 3.870887 3.870895 5.082569 6.031803 6.031791 19 O 3.204196 3.204049 3.931089 4.523607 4.523697 6 7 8 9 10 6 C 0.000000 7 C 2.538211 0.000000 8 C 3.719792 2.625463 0.000000 9 H 3.904632 4.574155 2.795442 0.000000 10 H 3.407684 5.321749 4.671148 2.489808 0.000000 11 H 2.153624 4.671140 5.321759 4.308475 2.476317 12 H 1.088359 2.795429 4.574160 4.992818 4.308474 13 H 3.358816 1.095613 2.713822 4.969910 5.997532 14 H 4.230199 2.713871 1.095612 3.602352 5.491451 15 H 4.561125 3.688097 1.088909 2.560827 4.805088 16 H 2.735826 1.088905 3.688096 5.492716 5.899155 17 S 3.799865 2.050717 2.050652 4.314527 5.606917 18 O 5.082543 2.878403 2.878417 5.477001 6.996865 19 O 3.931307 2.974478 2.974169 4.426403 5.349760 11 12 13 14 15 11 H 0.000000 12 H 2.489811 0.000000 13 H 5.491468 3.602388 0.000000 14 H 5.997556 4.969955 2.348004 0.000000 15 H 5.899138 5.492705 3.771989 1.767447 0.000000 16 H 4.805103 2.560829 1.767449 3.772029 4.729198 17 S 5.606922 4.314554 2.523252 2.523250 2.709586 18 O 6.996842 5.476955 2.896033 2.896095 3.375174 19 O 5.349889 4.426745 3.753651 3.753468 3.360175 16 17 18 19 16 H 0.000000 17 S 2.709674 0.000000 18 O 3.375135 1.441709 0.000000 19 O 3.360679 1.445553 2.497772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803658 0.7205497 0.6695049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9122404517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404822030675E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325590 -0.000069095 0.008746650 2 6 -0.000326514 0.000066557 0.008745417 3 6 0.002330848 -0.000038897 -0.004492576 4 6 -0.001762989 0.002809099 -0.001689545 5 6 -0.001762957 -0.002809372 -0.001691176 6 6 0.002330783 0.000039735 -0.004493061 7 6 0.026876463 -0.020929033 0.029047311 8 6 0.026872618 0.020920767 0.029044371 9 1 0.000019754 0.000010755 -0.000133985 10 1 0.000152846 -0.000129485 0.000004222 11 1 0.000152778 0.000129457 0.000004061 12 1 0.000019707 -0.000010758 -0.000134114 13 1 -0.001343863 0.001509055 0.000247371 14 1 -0.001344034 -0.001508842 0.000246614 15 1 0.002303005 0.001749781 0.003070135 16 1 0.002303438 -0.001750761 0.003070679 17 16 -0.045256637 -0.000007905 -0.053167298 18 8 -0.010651860 0.000002156 0.001614906 19 8 -0.000587798 0.000016787 -0.018039981 ------------------------------------------------------------------- Cartesian Forces: Max 0.053167298 RMS 0.012978016 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= -0.0000931887 Current lowest Hessian eigenvalue = 0.0004008949 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994112 at pt 47 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68702 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725390 0.709002 -0.628802 2 6 0 -0.725354 -0.708795 -0.628995 3 6 0 -1.827968 -1.408245 -0.103105 4 6 0 -2.906209 -0.703667 0.422359 5 6 0 -2.906234 0.703496 0.422571 6 6 0 -1.828022 1.408264 -0.102698 7 6 0 0.598121 1.303632 -0.862056 8 6 0 0.598195 -1.303304 -0.862396 9 1 0 -1.820002 -2.496403 -0.087425 10 1 0 -3.753316 -1.238999 0.849157 11 1 0 -3.753354 1.238671 0.849538 12 1 0 -1.820096 2.496418 -0.086708 13 1 0 1.007277 1.182289 -1.872751 14 1 0 1.007318 -1.181724 -1.873076 15 1 0 0.695386 -2.355168 -0.594405 16 1 0 0.695282 2.355432 -0.593818 17 16 0 1.674558 -0.000001 0.247511 18 8 0 3.050142 0.000164 -0.186974 19 8 0 1.384851 -0.000483 1.664955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417798 0.000000 3 C 2.444335 1.407675 0.000000 4 C 2.802953 2.421054 1.391096 0.000000 5 C 2.421052 2.802962 2.428671 1.407162 0.000000 6 C 1.407675 2.444342 2.816509 2.428667 1.391095 7 C 1.469583 2.419870 3.717014 4.237842 3.780335 8 C 2.419880 1.469591 2.544366 3.780344 4.237853 9 H 3.430145 2.164970 1.088300 2.157227 3.417506 10 H 3.891967 3.410953 2.154625 1.089186 2.161668 11 H 3.410953 3.891975 3.408930 2.161669 1.089186 12 H 2.164971 3.430149 3.904705 3.417503 2.157227 13 H 2.184844 2.850463 4.228608 4.913220 4.562161 14 H 2.850498 2.184845 3.350068 4.562154 4.913240 15 H 3.377711 2.174912 2.739590 4.090568 4.833356 16 H 2.174917 3.377711 4.557725 4.833367 4.090581 17 S 2.651483 2.651459 3.791276 4.637795 4.637802 18 O 3.866821 3.866830 5.078051 6.028663 6.028651 19 O 3.196531 3.196386 3.928108 4.522357 4.522445 6 7 8 9 10 6 C 0.000000 7 C 2.544356 0.000000 8 C 3.717024 2.606936 0.000000 9 H 3.904705 4.570301 2.805663 0.000000 10 H 3.408927 5.322427 4.676450 2.489167 0.000000 11 H 2.154627 4.676442 5.322436 4.308890 2.477670 12 H 1.088300 2.805650 4.570307 4.992821 4.308888 13 H 3.350086 1.097104 2.714100 4.971285 5.994552 14 H 4.228644 2.714148 1.097104 3.593142 5.484292 15 H 4.557717 3.669866 1.089809 2.569855 4.808393 16 H 2.739597 1.089805 3.669865 5.488479 5.898485 17 S 3.791296 2.022205 2.022140 4.307686 5.599902 18 O 5.078025 2.857826 2.857843 5.473670 6.992576 19 O 3.928323 2.950499 2.950199 4.423973 5.347916 11 12 13 14 15 11 H 0.000000 12 H 2.489170 0.000000 13 H 5.484309 3.593177 0.000000 14 H 5.994575 4.971328 2.364012 0.000000 15 H 5.898469 5.488469 3.774261 1.763313 0.000000 16 H 4.808408 2.569856 1.763314 3.774300 4.710601 17 S 5.599908 4.307716 2.517654 2.517651 2.685966 18 O 6.992554 5.473623 2.900441 2.900505 3.355364 19 O 5.348042 4.424310 3.749250 3.749070 3.335358 16 17 18 19 16 H 0.000000 17 S 2.686053 0.000000 18 O 3.355321 1.442570 0.000000 19 O 3.335851 1.446748 2.490550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980717 0.7226633 0.6708474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2650419007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462417429318E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000716977 0.000223920 0.009010469 2 6 0.000716027 -0.000226539 0.009009058 3 6 0.002062389 -0.000268249 -0.004202400 4 6 -0.001572835 0.002362560 -0.002009869 5 6 -0.001572874 -0.002362726 -0.002011361 6 6 0.002062298 0.000269013 -0.004202789 7 6 0.024995125 -0.019558473 0.028291527 8 6 0.024990785 0.019549253 0.028287590 9 1 -0.000000535 -0.000011456 -0.000157034 10 1 0.000134575 -0.000120177 -0.000031273 11 1 0.000134507 0.000120151 -0.000031432 12 1 -0.000000576 0.000011464 -0.000157140 13 1 -0.001047406 0.001450098 0.000532005 14 1 -0.001047555 -0.001449944 0.000531211 15 1 0.002251448 0.001666573 0.003095425 16 1 0.002251960 -0.001667659 0.003096089 17 16 -0.043066512 -0.000006600 -0.051502472 18 8 -0.010742458 0.000002029 0.000902684 19 8 -0.001265342 0.000016763 -0.018450288 ------------------------------------------------------------------- Cartesian Forces: Max 0.051502472 RMS 0.012463039 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 = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001786095 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93130 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724841 0.709147 -0.624424 2 6 0 -0.724806 -0.708941 -0.624619 3 6 0 -1.827030 -1.408421 -0.105044 4 6 0 -2.906915 -0.702632 0.421318 5 6 0 -2.906940 0.702461 0.421530 6 6 0 -1.827085 1.408440 -0.104637 7 6 0 0.609607 1.294676 -0.848714 8 6 0 0.609678 -1.294352 -0.849056 9 1 0 -1.820057 -2.496523 -0.088397 10 1 0 -3.752608 -1.239647 0.848856 11 1 0 -3.752647 1.239319 0.849236 12 1 0 -1.820150 2.496537 -0.087680 13 1 0 1.002232 1.190399 -1.869443 14 1 0 1.002271 -1.189833 -1.869773 15 1 0 0.707958 -2.345985 -0.576732 16 1 0 0.707857 2.346243 -0.576141 17 16 0 1.667053 -0.000002 0.238450 18 8 0 3.046294 0.000165 -0.186793 19 8 0 1.384268 -0.000477 1.658290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418088 0.000000 3 C 2.443086 1.405037 0.000000 4 C 2.801454 2.419840 1.393322 0.000000 5 C 2.419839 2.801462 2.428849 1.405093 0.000000 6 C 1.405038 2.443093 2.816861 2.428845 1.393321 7 C 1.474416 2.417717 3.714428 4.238885 3.785544 8 C 2.417728 1.474424 2.550316 3.785553 4.238898 9 H 3.429744 2.163922 1.088252 2.158498 3.416846 10 H 3.890466 3.408866 2.155518 1.089206 2.160913 11 H 3.408866 3.890474 3.410158 2.160914 1.089206 12 H 2.163923 3.429748 3.905003 3.416843 2.158498 13 H 2.182764 2.853023 4.227493 4.910457 4.557221 14 H 2.853057 2.182765 3.341705 4.557214 4.910476 15 H 3.374762 2.176010 2.743662 4.094389 4.832912 16 H 2.176014 3.374762 4.554677 4.832922 4.094401 17 S 2.639811 2.639786 3.782889 4.631232 4.631240 18 O 3.862076 3.862086 5.073468 6.025315 6.025302 19 O 3.187898 3.187756 3.924805 4.520771 4.520859 6 7 8 9 10 6 C 0.000000 7 C 2.550306 0.000000 8 C 3.714439 2.589028 0.000000 9 H 3.905003 4.566677 2.815569 0.000000 10 H 3.410154 5.322918 4.681393 2.488561 0.000000 11 H 2.155519 4.681384 5.322928 4.309359 2.478966 12 H 1.088252 2.815558 4.566684 4.993060 4.309358 13 H 3.341723 1.098597 2.714641 4.973011 5.991893 14 H 4.227527 2.714688 1.098597 3.584170 5.477436 15 H 4.554670 3.652131 1.090758 2.579145 4.811749 16 H 2.743669 1.090753 3.652130 5.484580 5.897878 17 S 3.782911 1.994068 1.994004 4.301090 5.593035 18 O 5.073441 2.837488 2.837510 5.470329 6.988188 19 O 3.925016 2.926191 2.925900 4.421409 5.345860 11 12 13 14 15 11 H 0.000000 12 H 2.488564 0.000000 13 H 5.477452 3.584204 0.000000 14 H 5.991914 4.973052 2.380233 0.000000 15 H 5.897863 5.484572 3.776733 1.759336 0.000000 16 H 4.811764 2.579148 1.759336 3.776771 4.692228 17 S 5.593042 4.301122 2.510430 2.510426 2.662334 18 O 6.988165 5.470281 2.902785 2.902851 3.335309 19 O 5.345985 4.421741 3.742866 3.742689 3.309702 16 17 18 19 16 H 0.000000 17 S 2.662420 0.000000 18 O 3.335260 1.443308 0.000000 19 O 3.310183 1.447727 2.483277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160586 0.7248633 0.6721829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6291750117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517192235575E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001620680 0.000401898 0.009197041 2 6 0.001619679 -0.000404613 0.009195460 3 6 0.001821413 -0.000463651 -0.003858824 4 6 -0.001361569 0.001929411 -0.002325987 5 6 -0.001361663 -0.001929468 -0.002327356 6 6 0.001821329 0.000464324 -0.003859122 7 6 0.022736653 -0.017653395 0.027039080 8 6 0.022731894 0.017643409 0.027034059 9 1 -0.000017379 -0.000030585 -0.000182775 10 1 0.000112450 -0.000107341 -0.000074287 11 1 0.000112379 0.000107324 -0.000074444 12 1 -0.000017415 0.000030599 -0.000182859 13 1 -0.000765875 0.001400059 0.000759679 14 1 -0.000766022 -0.001399959 0.000758830 15 1 0.002146437 0.001543570 0.003080624 16 1 0.002147014 -0.001544745 0.003081410 17 16 -0.040023460 -0.000005309 -0.048857209 18 8 -0.010583311 0.000001904 0.000088048 19 8 -0.001973234 0.000016566 -0.018491367 ------------------------------------------------------------------- Cartesian Forces: Max 0.048857209 RMS 0.011726574 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652114 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.17558 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723824 0.709372 -0.619656 2 6 0 -0.723789 -0.709167 -0.619852 3 6 0 -1.826142 -1.408700 -0.106935 4 6 0 -2.907561 -0.701739 0.420042 5 6 0 -2.907585 0.701568 0.420253 6 6 0 -1.826197 1.408719 -0.106528 7 6 0 0.620677 1.286177 -0.835176 8 6 0 0.620745 -1.285858 -0.835521 9 1 0 -1.820207 -2.496757 -0.089602 10 1 0 -3.751996 -1.240254 0.848246 11 1 0 -3.752036 1.239926 0.848625 12 1 0 -1.820301 2.496772 -0.088886 13 1 0 0.998440 1.198844 -1.864649 14 1 0 0.998479 -1.198278 -1.864984 15 1 0 0.720634 -2.337009 -0.557995 16 1 0 0.720537 2.337259 -0.557399 17 16 0 1.659669 -0.000003 0.229334 18 8 0 3.042278 0.000165 -0.186932 19 8 0 1.383367 -0.000471 1.651201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418539 0.000000 3 C 2.442175 1.402716 0.000000 4 C 2.800163 2.418738 1.395337 0.000000 5 C 2.418737 2.800171 2.429131 1.403307 0.000000 6 C 1.402717 2.442181 2.817419 2.429127 1.395336 7 C 1.478795 2.415647 3.712091 4.239792 3.790317 8 C 2.415658 1.478803 2.556010 3.790327 4.239805 9 H 3.429618 2.163048 1.088212 2.159668 3.416377 10 H 3.889165 3.406964 2.156307 1.089233 2.160297 11 H 3.406964 3.889173 3.411361 2.160297 1.089233 12 H 2.163048 3.429622 3.905518 3.416374 2.159668 13 H 2.180776 2.855889 4.226951 4.908042 4.552483 14 H 2.855923 2.180777 3.333691 4.552476 4.908061 15 H 3.372046 2.177166 2.747960 4.098105 4.832587 16 H 2.177171 3.372046 4.552000 4.832597 4.098117 17 S 2.627743 2.627718 3.774703 4.624759 4.624767 18 O 3.856649 3.856660 5.068808 6.021766 6.021753 19 O 3.178195 3.178055 3.921109 4.518804 4.518889 6 7 8 9 10 6 C 0.000000 7 C 2.556000 0.000000 8 C 3.712102 2.572035 0.000000 9 H 3.905518 4.563374 2.825052 0.000000 10 H 3.411357 5.323254 4.685938 2.488005 0.000000 11 H 2.156308 4.685930 5.323265 4.309877 2.480181 12 H 1.088211 2.825042 4.563382 4.993529 4.309875 13 H 3.333708 1.100067 2.715788 4.975242 5.989628 14 H 4.226984 2.715834 1.100067 3.575335 5.470868 15 H 4.551994 3.635147 1.091749 2.588588 4.815061 16 H 2.747967 1.091745 3.635146 5.481052 5.897287 17 S 3.774727 1.966455 1.966393 4.294769 5.586358 18 O 5.068780 2.817480 2.817507 5.466978 6.983723 19 O 3.921317 2.901591 2.901310 4.418679 5.343571 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 H 5.470883 3.575367 0.000000 14 H 5.989649 4.975282 2.397122 0.000000 15 H 5.897272 5.481044 3.779785 1.755599 0.000000 16 H 4.815075 2.588591 1.755598 3.779822 4.674268 17 S 5.586367 4.294804 2.501844 2.501840 2.638801 18 O 6.983701 5.466930 2.903246 2.903315 3.315132 19 O 5.343694 4.419005 3.734666 3.734493 3.283165 16 17 18 19 16 H 0.000000 17 S 2.638884 0.000000 18 O 3.315077 1.443912 0.000000 19 O 3.283632 1.448465 2.476029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342660 0.7271543 0.6735043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0033302369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000195 0.000000 0.000465 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568274346051E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002364723 0.000492751 0.009299508 2 6 0.002363645 -0.000495582 0.009297747 3 6 0.001614281 -0.000618316 -0.003473576 4 6 -0.001142430 0.001527745 -0.002629848 5 6 -0.001142567 -0.001527687 -0.002631113 6 6 0.001614237 0.000618880 -0.003473790 7 6 0.020166469 -0.015267398 0.025325093 8 6 0.020161400 0.015256891 0.025318944 9 1 -0.000030551 -0.000046046 -0.000209849 10 1 0.000086745 -0.000091771 -0.000124453 11 1 0.000086673 0.000091767 -0.000124612 12 1 -0.000030578 0.000046067 -0.000209912 13 1 -0.000515808 0.001366023 0.000925192 14 1 -0.000515971 -0.001365972 0.000924276 15 1 0.001990063 0.001384736 0.003026425 16 1 0.001990683 -0.001385979 0.003027328 17 16 -0.036201753 -0.000004088 -0.045310212 18 8 -0.010170346 0.000001779 -0.000812740 19 8 -0.002688917 0.000016200 -0.018144409 ------------------------------------------------------------------- Cartesian Forces: Max 0.045310212 RMS 0.010791170 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592481 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.41985 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722334 0.709653 -0.614402 2 6 0 -0.722300 -0.709450 -0.614598 3 6 0 -1.825277 -1.409081 -0.108778 4 6 0 -2.908145 -0.700976 0.418478 5 6 0 -2.908170 0.700805 0.418688 6 6 0 -1.825332 1.409101 -0.108371 7 6 0 0.631280 1.278330 -0.821433 8 6 0 0.631345 -1.278017 -0.821782 9 1 0 -1.820448 -2.497105 -0.091104 10 1 0 -3.751511 -1.240808 0.847217 11 1 0 -3.751550 1.240480 0.847595 12 1 0 -1.820542 2.497119 -0.090389 13 1 0 0.995809 1.207940 -1.858467 14 1 0 0.995846 -1.207373 -1.858808 15 1 0 0.733303 -2.328358 -0.537965 16 1 0 0.733210 2.328600 -0.537362 17 16 0 1.652465 -0.000003 0.220185 18 8 0 3.038107 0.000166 -0.187481 19 8 0 1.382078 -0.000464 1.643667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419102 0.000000 3 C 2.441551 1.400678 0.000000 4 C 2.799015 2.417693 1.397145 0.000000 5 C 2.417692 2.799023 2.429506 1.401781 0.000000 6 C 1.400678 2.441557 2.818182 2.429502 1.397144 7 C 1.482743 2.413757 3.710084 4.240585 3.794620 8 C 2.413770 1.482750 2.561357 3.794630 4.240598 9 H 3.429721 2.162334 1.088178 2.160749 3.416088 10 H 3.887999 3.405197 2.156992 1.089266 2.159797 11 H 3.405197 3.888007 3.412528 2.159798 1.089266 12 H 2.162334 3.429726 3.906247 3.416086 2.160749 13 H 2.178991 2.859281 4.227143 4.906047 4.547930 14 H 2.859314 2.178993 3.325963 4.547924 4.906065 15 H 3.369604 2.178421 2.752382 4.101622 4.832323 16 H 2.178425 3.369603 4.549704 4.832332 4.101634 17 S 2.615304 2.615279 3.766750 4.618425 4.618434 18 O 3.850526 3.850538 5.064058 6.018032 6.018019 19 O 3.167285 3.167149 3.916937 4.516395 4.516479 6 7 8 9 10 6 C 0.000000 7 C 2.561347 0.000000 8 C 3.710097 2.556347 0.000000 9 H 3.906247 4.560510 2.833965 0.000000 10 H 3.412525 5.323467 4.690029 2.487515 0.000000 11 H 2.156993 4.690020 5.323478 4.310435 2.481288 12 H 1.088178 2.833956 4.560520 4.994224 4.310434 13 H 3.325979 1.101487 2.718001 4.978175 5.987832 14 H 4.227175 2.718046 1.101487 3.566468 5.464530 15 H 4.549699 3.619248 1.092778 2.598039 4.818200 16 H 2.752390 1.092774 3.619248 5.477933 5.896648 17 S 3.766775 1.939568 1.939510 4.288769 5.579939 18 O 5.064030 2.797930 2.797962 5.463626 6.979221 19 O 3.917141 2.876757 2.876488 4.415747 5.341023 11 12 13 14 15 11 H 0.000000 12 H 2.487519 0.000000 13 H 5.464544 3.566499 0.000000 14 H 5.987852 4.978214 2.415313 0.000000 15 H 5.896634 5.477927 3.783918 1.752187 0.000000 16 H 4.818214 2.598045 1.752185 3.783953 4.656958 17 S 5.579948 4.288806 2.492211 2.492207 2.615509 18 O 6.979198 5.463577 2.902050 2.902122 3.294994 19 O 5.341144 4.416067 3.724833 3.724666 3.255691 16 17 18 19 16 H 0.000000 17 S 2.615588 0.000000 18 O 3.294931 1.444367 0.000000 19 O 3.256142 1.448935 2.468914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2526028 0.7295420 0.6748006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3855614274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614902147951E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002936525 0.000522148 0.009304850 2 6 0.002935363 -0.000525110 0.009302902 3 6 0.001441580 -0.000728209 -0.003054580 4 6 -0.000929344 0.001169510 -0.002912907 5 6 -0.000929509 -0.001169337 -0.002914091 6 6 0.001441614 0.000728645 -0.003054711 7 6 0.017348301 -0.012471726 0.023190775 8 6 0.017343066 0.012461004 0.023183532 9 1 -0.000040151 -0.000057427 -0.000236452 10 1 0.000057456 -0.000074291 -0.000181248 11 1 0.000057384 0.000074305 -0.000181410 12 1 -0.000040167 0.000057452 -0.000236495 13 1 -0.000309830 0.001351581 0.001027454 14 1 -0.000310020 -0.001351567 0.001026466 15 1 0.001784950 0.001195110 0.002932336 16 1 0.001785590 -0.001196392 0.002933347 17 16 -0.031686262 -0.000003005 -0.040957406 18 8 -0.009501126 0.000001652 -0.001780085 19 8 -0.003385419 0.000015659 -0.017392277 ------------------------------------------------------------------- Cartesian Forces: Max 0.040957406 RMS 0.009684138 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001616161 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66409 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720354 0.709974 -0.608539 2 6 0 -0.720320 -0.709773 -0.608737 3 6 0 -1.824408 -1.409564 -0.110571 4 6 0 -2.908672 -0.700332 0.416552 5 6 0 -2.908697 0.700161 0.416762 6 6 0 -1.824463 1.409584 -0.110164 7 6 0 0.641332 1.271397 -0.807484 8 6 0 0.641394 -1.271091 -0.807838 9 1 0 -1.820778 -2.497565 -0.092981 10 1 0 -3.751201 -1.241293 0.845610 11 1 0 -3.751241 1.240965 0.845986 12 1 0 -1.820872 2.497580 -0.092266 13 1 0 0.994201 1.218118 -1.850971 14 1 0 0.994237 -1.217551 -1.851320 15 1 0 0.745797 -2.320196 -0.516353 16 1 0 0.745709 2.320428 -0.515743 17 16 0 1.645527 -0.000004 0.211037 18 8 0 3.033807 0.000167 -0.188569 19 8 0 1.380313 -0.000457 1.635670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419746 0.000000 3 C 2.441178 1.398888 0.000000 4 C 2.797948 2.416649 1.398749 0.000000 5 C 2.416648 2.797956 2.429959 1.400493 0.000000 6 C 1.398888 2.441184 2.819148 2.429956 1.398748 7 C 1.486258 2.412184 3.708519 4.241286 3.798394 8 C 2.412197 1.486266 2.566230 3.798404 4.241300 9 H 3.430020 2.161762 1.088149 2.161755 3.415971 10 H 3.886904 3.403509 2.157574 1.089304 2.159390 11 H 3.403509 3.886911 3.413648 2.159391 1.089304 12 H 2.161762 3.430025 3.907188 3.415969 2.161755 13 H 2.177509 2.863476 4.228270 4.904542 4.543513 14 H 2.863508 2.177512 3.318409 4.543508 4.904560 15 H 3.367495 2.179793 2.756785 4.104804 4.832037 16 H 2.179797 3.367492 4.547802 4.832045 4.104816 17 S 2.602530 2.602505 3.759087 4.612312 4.612321 18 O 3.843686 3.843699 5.059217 6.014144 6.014131 19 O 3.154993 3.154861 3.912183 4.513476 4.513558 6 7 8 9 10 6 C 0.000000 7 C 2.566222 0.000000 8 C 3.708533 2.542488 0.000000 9 H 3.907189 4.558243 2.842104 0.000000 10 H 3.413645 5.323596 4.693578 2.487108 0.000000 11 H 2.157575 4.693569 5.323608 4.311027 2.482258 12 H 1.088149 2.842097 4.558254 4.995145 4.311026 13 H 3.318424 1.102824 2.721904 4.982062 5.986576 14 H 4.228301 2.721947 1.102823 3.557317 5.458312 15 H 4.547799 3.604887 1.093839 2.607300 4.820992 16 H 2.756794 1.093835 3.604887 5.475275 5.895874 17 S 3.759113 1.913701 1.913648 4.283166 5.573881 18 O 5.059188 2.779032 2.779070 5.460293 6.974746 19 O 3.912382 2.851790 2.851533 4.412569 5.338192 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.458326 3.557345 0.000000 14 H 5.986596 4.982099 2.435670 0.000000 15 H 5.895862 5.475272 3.789799 1.749195 0.000000 16 H 4.821007 2.607308 1.749192 3.789833 4.640624 17 S 5.573892 4.283205 2.481920 2.481918 2.592663 18 O 6.974723 5.460243 2.899479 2.899556 3.275136 19 O 5.338312 4.412883 3.713579 3.713417 3.227228 16 17 18 19 16 H 0.000000 17 S 2.592737 0.000000 18 O 3.275064 1.444648 0.000000 19 O 3.227662 1.449109 2.462091 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709236 0.7320309 0.6760542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7727076350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656460881199E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003327104 0.000511130 0.009194234 2 6 0.003325860 -0.000514230 0.009192092 3 6 0.001298925 -0.000790883 -0.002607530 4 6 -0.000737800 0.000862010 -0.003165535 5 6 -0.000737973 -0.000861721 -0.003166654 6 6 0.001299069 0.000791170 -0.002607573 7 6 0.014358920 -0.009371101 0.020695292 8 6 0.014353711 0.009360543 0.020687078 9 1 -0.000046450 -0.000064379 -0.000260137 10 1 0.000024344 -0.000055801 -0.000243792 11 1 0.000024272 0.000055836 -0.000243962 12 1 -0.000046450 0.000064408 -0.000260159 13 1 -0.000156974 0.001356200 0.001068747 14 1 -0.000157197 -0.001356211 0.001067689 15 1 0.001535059 0.000981967 0.002796804 16 1 0.001535689 -0.000983258 0.002797908 17 16 -0.026594681 -0.000002132 -0.035932494 18 8 -0.008577787 0.000001513 -0.002787975 19 8 -0.004027641 0.000014939 -0.016224032 ------------------------------------------------------------------- Cartesian Forces: Max 0.035932494 RMS 0.008444060 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001738707 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.90831 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717852 0.710326 -0.601918 2 6 0 -0.717820 -0.710127 -0.602117 3 6 0 -1.823504 -1.410149 -0.112300 4 6 0 -2.909153 -0.699794 0.414164 5 6 0 -2.909178 0.699624 0.414373 6 6 0 -1.823558 1.410169 -0.111893 7 6 0 0.650694 1.265737 -0.793347 8 6 0 0.650753 -1.265439 -0.793707 9 1 0 -1.821201 -2.498138 -0.095324 10 1 0 -3.751150 -1.241689 0.843194 11 1 0 -3.751191 1.241362 0.843569 12 1 0 -1.821295 2.498153 -0.094609 13 1 0 0.993418 1.229953 -1.842225 14 1 0 0.993452 -1.229386 -1.842582 15 1 0 0.757842 -2.312750 -0.492821 16 1 0 0.757759 2.312971 -0.492201 17 16 0 1.638991 -0.000005 0.201949 18 8 0 3.029428 0.000168 -0.190378 19 8 0 1.377952 -0.000449 1.627212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420453 0.000000 3 C 2.441025 1.397315 0.000000 4 C 2.796902 2.415549 1.400144 0.000000 5 C 2.415548 2.796910 2.430476 1.399418 0.000000 6 C 1.397315 2.441031 2.820318 2.430473 1.400143 7 C 1.489311 2.411108 3.707539 4.241923 3.801548 8 C 2.411122 1.489318 2.570448 3.801557 4.241938 9 H 3.430489 2.161313 1.088124 2.162697 3.416016 10 H 3.885821 3.401849 2.158047 1.089346 2.159051 11 H 3.401849 3.885828 3.414700 2.159052 1.089346 12 H 2.161313 3.430493 3.908343 3.416014 2.162697 13 H 2.176424 2.868817 4.230582 4.903598 4.539134 14 H 2.868849 2.176427 3.310860 4.539130 4.903616 15 H 3.365793 2.181266 2.760947 4.107445 4.831608 16 H 2.181270 3.365789 4.546302 4.831614 4.107456 17 S 2.589494 2.589469 3.751816 4.606555 4.606565 18 O 3.836118 3.836132 5.054308 6.010172 6.010158 19 O 3.141117 3.140989 3.906722 4.509971 4.510052 6 7 8 9 10 6 C 0.000000 7 C 2.570441 0.000000 8 C 3.707555 2.531176 0.000000 9 H 3.908343 4.556782 2.849183 0.000000 10 H 3.414697 5.323691 4.696462 2.486801 0.000000 11 H 2.158048 4.696454 5.323705 4.311640 2.483052 12 H 1.088124 2.849178 4.556795 4.996291 4.311640 13 H 3.310873 1.104031 2.728331 4.987224 5.985935 14 H 4.230612 2.728373 1.104030 3.547522 5.452045 15 H 4.546301 3.592682 1.094924 2.616073 4.823185 16 H 2.760957 1.094920 3.592683 5.473145 5.894841 17 S 3.751844 1.889298 1.889251 4.278080 5.568356 18 O 5.054279 2.761089 2.761134 5.457029 6.970417 19 O 3.906916 2.826877 2.826635 4.409100 5.335077 11 12 13 14 15 11 H 0.000000 12 H 2.486805 0.000000 13 H 5.452057 3.547549 0.000000 14 H 5.985953 4.987260 2.459339 0.000000 15 H 5.894830 5.473144 3.798306 1.746724 0.000000 16 H 4.823200 2.616083 1.746719 3.798338 4.625720 17 S 5.568368 4.278121 2.471479 2.471479 2.570587 18 O 6.970394 5.456979 2.895912 2.895994 3.255942 19 O 5.335194 4.409406 3.701182 3.701027 3.197782 16 17 18 19 16 H 0.000000 17 S 2.570655 0.000000 18 O 3.255861 1.444727 0.000000 19 O 3.198196 1.448970 2.455810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889881 0.7346189 0.6772358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1593320043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692552488320E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003528610 0.000475329 0.008943862 2 6 0.003527307 -0.000478556 0.008941545 3 6 0.001177418 -0.000804850 -0.002138117 4 6 -0.000586317 0.000609009 -0.003376255 5 6 -0.000586489 -0.000608608 -0.003377329 6 6 0.001177705 0.000804963 -0.002138058 7 6 0.011305990 -0.006127446 0.017932785 8 6 0.011301041 0.006117492 0.017923849 9 1 -0.000049736 -0.000066603 -0.000277560 10 1 -0.000012827 -0.000037319 -0.000310453 11 1 -0.000012895 0.000037378 -0.000310633 12 1 -0.000049716 0.000066634 -0.000277564 13 1 -0.000062224 0.001374125 0.001054821 14 1 -0.000062474 -0.001374140 0.001053709 15 1 0.001247772 0.000756314 0.002617832 16 1 0.001248360 -0.000757575 0.002619006 17 16 -0.021109633 -0.000001532 -0.030435779 18 8 -0.007415068 0.000001346 -0.003798541 19 8 -0.004566824 0.000014039 -0.014647120 ------------------------------------------------------------------- Cartesian Forces: Max 0.030435779 RMS 0.007129381 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 = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001979525 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15245 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714802 0.710704 -0.594379 2 6 0 -0.714770 -0.710508 -0.594581 3 6 0 -1.822537 -1.410833 -0.113930 4 6 0 -2.909618 -0.699353 0.411182 5 6 0 -2.909643 0.699183 0.411390 6 6 0 -1.822591 1.410853 -0.113523 7 6 0 0.659149 1.261820 -0.779087 8 6 0 0.659203 -1.261530 -0.779455 9 1 0 -1.821722 -2.498818 -0.098220 10 1 0 -3.751493 -1.241974 0.839643 11 1 0 -3.751535 1.241648 0.840016 12 1 0 -1.821815 2.498834 -0.097505 13 1 0 0.993164 1.244148 -1.832299 14 1 0 0.993195 -1.243581 -1.832668 15 1 0 0.768992 -2.306335 -0.467058 16 1 0 0.768915 2.306544 -0.466425 17 16 0 1.633070 -0.000005 0.193028 18 8 0 3.025073 0.000169 -0.193157 19 8 0 1.374864 -0.000440 1.618358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421212 0.000000 3 C 2.441071 1.395932 0.000000 4 C 2.795824 2.414340 1.401318 0.000000 5 C 2.414339 2.795831 2.431034 1.398536 0.000000 6 C 1.395933 2.441077 2.821685 2.431031 1.401317 7 C 1.491840 2.410762 3.707326 4.242527 3.803955 8 C 2.410778 1.491847 2.573762 3.803964 4.242543 9 H 3.431105 2.160965 1.088099 2.163582 3.416209 10 H 3.884697 3.400168 2.158399 1.089391 2.158751 11 H 3.400168 3.884704 3.415655 2.158751 1.089390 12 H 2.160965 3.431109 3.909701 3.416207 2.163582 13 H 2.175811 2.875703 4.234370 4.903275 4.534648 14 H 2.875733 2.175815 3.303086 4.534644 4.903292 15 H 3.364577 2.182768 2.764534 4.109242 4.830855 16 H 2.182772 3.364572 4.545191 4.830860 4.109252 17 S 2.576358 2.576334 3.745114 4.601379 4.601390 18 O 3.827860 3.827876 5.049409 6.006256 6.006243 19 O 3.125482 3.125359 3.900437 4.505834 4.505913 6 7 8 9 10 6 C 0.000000 7 C 2.573756 0.000000 8 C 3.707344 2.523350 0.000000 9 H 3.909701 4.556391 2.854812 0.000000 10 H 3.415652 5.323818 4.698522 2.486617 0.000000 11 H 2.158400 4.698514 5.323833 4.312257 2.483623 12 H 1.088099 2.854810 4.556407 4.997652 4.312256 13 H 3.303098 1.105050 2.738327 4.994037 5.985971 14 H 4.234398 2.738367 1.105048 3.536620 5.445486 15 H 4.545192 3.583456 1.096021 2.623907 4.824429 16 H 2.764545 1.096017 3.583458 5.471606 5.893376 17 S 3.745142 1.867011 1.866972 4.273696 5.563643 18 O 5.049379 2.744572 2.744625 5.453932 6.966452 19 O 3.900626 2.802372 2.802146 4.405303 5.331730 11 12 13 14 15 11 H 0.000000 12 H 2.486620 0.000000 13 H 5.445497 3.536644 0.000000 14 H 5.985989 4.994071 2.487729 0.000000 15 H 5.893368 5.471608 3.810520 1.744879 0.000000 16 H 4.824444 2.623921 1.744874 3.810552 4.612878 17 S 5.563656 4.273738 2.461574 2.461578 2.549804 18 O 6.966429 5.453880 2.891873 2.891961 3.238037 19 O 5.331845 4.405600 3.688052 3.687906 3.167521 16 17 18 19 16 H 0.000000 17 S 2.549864 0.000000 18 O 3.237946 1.444580 0.000000 19 O 3.167912 1.448528 2.450464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3064026 0.7372851 0.6782976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5360460206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723099278912E-01 A.U. after 14 cycles NFock= 13 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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003535141 0.000424739 0.008529025 2 6 0.003533824 -0.000428053 0.008526581 3 6 0.001063604 -0.000769868 -0.001655520 4 6 -0.000497044 0.000411137 -0.003531656 5 6 -0.000497194 -0.000410634 -0.003532691 6 6 0.001064049 0.000769790 -0.001655343 7 6 0.008347752 -0.002986405 0.015053764 8 6 0.008343331 0.002977523 0.015044495 9 1 -0.000050171 -0.000063897 -0.000284227 10 1 -0.000053854 -0.000020083 -0.000378140 11 1 -0.000053919 0.000020169 -0.000378330 12 1 -0.000050126 0.000063925 -0.000284211 13 1 -0.000024805 0.001392671 0.000995787 14 1 -0.000025067 -0.001392662 0.000994644 15 1 0.000937562 0.000534961 0.002394988 16 1 0.000938074 -0.000536153 0.002396199 17 16 -0.015520551 -0.000001251 -0.024769107 18 8 -0.006056203 0.000001132 -0.004754270 19 8 -0.004934405 0.000012960 -0.012711989 ------------------------------------------------------------------- Cartesian Forces: Max 0.024769107 RMS 0.005826891 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 = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002351053 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 4.39648 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711215 0.711100 -0.585819 2 6 0 -0.711184 -0.710908 -0.586023 3 6 0 -1.821496 -1.411598 -0.115393 4 6 0 -2.910130 -0.698997 0.407461 5 6 0 -2.910155 0.698828 0.407668 6 6 0 -1.821550 1.411618 -0.114986 7 6 0 0.666398 1.260160 -0.764861 8 6 0 0.666448 -1.259879 -0.765239 9 1 0 -1.822340 -2.499586 -0.101695 10 1 0 -3.752437 -1.242122 0.834546 11 1 0 -3.752480 1.241797 0.834916 12 1 0 -1.822433 2.499601 -0.100980 13 1 0 0.993019 1.261394 -1.821331 14 1 0 0.993046 -1.260827 -1.821713 15 1 0 0.778587 -2.301328 -0.438971 16 1 0 0.778516 2.301523 -0.438323 17 16 0 1.628071 -0.000005 0.184457 18 8 0 3.020934 0.000169 -0.197205 19 8 0 1.370953 -0.000430 1.609296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422008 0.000000 3 C 2.441285 1.394723 0.000000 4 C 2.794675 2.412989 1.402247 0.000000 5 C 2.412987 2.794682 2.431598 1.397825 0.000000 6 C 1.394724 2.441291 2.823215 2.431595 1.402247 7 C 1.493767 2.411395 3.708061 4.243134 3.805476 8 C 2.411411 1.493773 2.575886 3.805486 4.243152 9 H 3.431833 2.160696 1.088075 2.164404 3.416525 10 H 3.883497 3.398444 2.158619 1.089435 2.158461 11 H 3.398444 3.883504 3.416473 2.158461 1.089435 12 H 2.160697 3.431837 3.911226 3.416523 2.164405 13 H 2.175712 2.884488 4.239883 4.903592 4.529866 14 H 2.884516 2.175717 3.294831 4.529863 4.903608 15 H 3.363896 2.184143 2.767085 4.109811 4.829550 16 H 2.184147 3.363891 4.544405 4.829553 4.109821 17 S 2.563445 2.563423 3.739253 4.597128 4.597139 18 O 3.819081 3.819099 5.044692 6.002664 6.002651 19 O 3.108090 3.107973 3.893286 4.501119 4.501196 6 7 8 9 10 6 C 0.000000 7 C 2.575881 0.000000 8 C 3.708080 2.520039 0.000000 9 H 3.911226 4.557334 2.858536 0.000000 10 H 3.416471 5.324061 4.699593 2.486572 0.000000 11 H 2.158620 4.699586 5.324078 4.312845 2.483920 12 H 1.088074 2.858536 4.557352 4.999187 4.312844 13 H 3.294841 1.105808 2.752961 5.002835 5.986704 14 H 4.239909 2.753000 1.105805 3.524115 5.438352 15 H 4.544408 3.578127 1.097106 2.630187 4.824308 16 H 2.767096 1.097103 3.578130 5.470687 5.891278 17 S 3.739282 1.847711 1.847680 4.270259 5.560156 18 O 5.044661 2.730138 2.730199 5.451165 6.963215 19 O 3.893469 2.778868 2.778660 4.401180 5.328336 11 12 13 14 15 11 H 0.000000 12 H 2.486575 0.000000 13 H 5.438363 3.524135 0.000000 14 H 5.986721 5.002865 2.522221 0.000000 15 H 5.891273 5.470691 3.827517 1.743735 0.000000 16 H 4.824322 2.630203 1.743729 3.827548 4.602851 17 S 5.560171 4.270302 2.453081 2.453089 2.531081 18 O 6.963193 5.451112 2.888064 2.888160 3.222338 19 O 5.328448 4.401467 3.674811 3.674675 3.136945 16 17 18 19 16 H 0.000000 17 S 2.531132 0.000000 18 O 3.222236 1.444207 0.000000 19 O 3.137310 1.447852 2.446607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225861 0.7399681 0.6791672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8879631760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748447212919E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003349725 0.000364764 0.007936224 2 6 0.003348457 -0.000368088 0.007933742 3 6 0.000940612 -0.000689057 -0.001177431 4 6 -0.000493141 0.000265813 -0.003618437 5 6 -0.000493259 -0.000265230 -0.003619420 6 6 0.000941204 0.000688779 -0.001177122 7 6 0.005698459 -0.000279947 0.012276847 8 6 0.005694811 0.000272539 0.012267749 9 1 -0.000047733 -0.000056416 -0.000274869 10 1 -0.000097298 -0.000005549 -0.000441502 11 1 -0.000097356 0.000005660 -0.000441699 12 1 -0.000047661 0.000056438 -0.000274834 13 1 -0.000035057 0.001391632 0.000906996 14 1 -0.000035305 -0.001391571 0.000905859 15 1 0.000630420 0.000340855 0.002133682 16 1 0.000630824 -0.000341943 0.002134887 17 16 -0.010249302 -0.000001251 -0.019349623 18 8 -0.004596196 0.000000842 -0.005572437 19 8 -0.005042205 0.000011731 -0.010548613 ------------------------------------------------------------------- Cartesian Forces: Max 0.019349623 RMS 0.004648666 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 = 0.000000901 at pt 33 Maximum DWI gradient std dev = 0.002843506 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 = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 4.64036 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707204 0.711498 -0.576298 2 6 0 -0.707175 -0.711310 -0.576505 3 6 0 -1.820408 -1.412402 -0.116580 4 6 0 -2.910811 -0.698718 0.402890 5 6 0 -2.910837 0.698549 0.403096 6 6 0 -1.820461 1.412421 -0.116173 7 6 0 0.672152 1.261087 -0.750924 8 6 0 0.672198 -1.260813 -0.751312 9 1 0 -1.823035 -2.500391 -0.105614 10 1 0 -3.754242 -1.242120 0.827503 11 1 0 -3.754286 1.241797 0.827871 12 1 0 -1.823126 2.500407 -0.104897 13 1 0 0.992482 1.281986 -1.809574 14 1 0 0.992506 -1.281417 -1.809972 15 1 0 0.785891 -2.298016 -0.408966 16 1 0 0.785824 2.298196 -0.408300 17 16 0 1.624334 -0.000006 0.176484 18 8 0 3.017286 0.000170 -0.202780 19 8 0 1.366272 -0.000420 1.600378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422808 0.000000 3 C 2.441621 1.393682 0.000000 4 C 2.793458 2.411511 1.402916 0.000000 5 C 2.411510 2.793465 2.432121 1.397267 0.000000 6 C 1.393682 2.441628 2.824823 2.432118 1.402916 7 C 1.495047 2.413154 3.709823 4.243789 3.806050 8 C 2.413171 1.495053 2.576616 3.806060 4.243807 9 H 3.432617 2.160485 1.088048 2.165147 3.416917 10 H 3.882232 3.396707 2.158704 1.089476 2.158160 11 H 3.396707 3.882239 3.417110 2.158160 1.089476 12 H 2.160486 3.432621 3.912828 3.416915 2.165147 13 H 2.176087 2.895258 4.247152 4.904476 4.524622 14 H 2.895285 2.176092 3.285912 4.524619 4.904490 15 H 3.363704 2.185166 2.768139 4.108828 4.827488 16 H 2.185170 3.363698 4.543796 4.827488 4.108836 17 S 2.551272 2.551251 3.734567 4.594236 4.594247 18 O 3.810161 3.810182 5.040444 5.999802 5.999788 19 O 3.089344 3.089234 3.885430 4.496114 4.496188 6 7 8 9 10 6 C 0.000000 7 C 2.576612 0.000000 8 C 3.709843 2.521900 0.000000 9 H 3.912828 4.559726 2.860012 0.000000 10 H 3.417108 5.324514 4.699616 2.486668 0.000000 11 H 2.158706 4.699608 5.324532 4.313362 2.483917 12 H 1.088048 2.860014 4.559746 5.000799 4.313362 13 H 3.285920 1.106249 2.772783 5.013681 5.988045 14 H 4.247176 2.772821 1.106247 3.509702 5.430418 15 H 4.543802 3.577301 1.098142 2.634288 4.822508 16 H 2.768150 1.098139 3.577306 5.470302 5.888400 17 S 3.734596 1.832237 1.832213 4.268004 5.558395 18 O 5.040412 2.718460 2.718530 5.448941 6.961204 19 O 3.885606 2.757140 2.756951 4.396811 5.325300 11 12 13 14 15 11 H 0.000000 12 H 2.486671 0.000000 13 H 5.430426 3.509718 0.000000 14 H 5.988059 5.013707 2.563403 0.000000 15 H 5.888399 5.470310 3.849779 1.743267 0.000000 16 H 4.822520 2.634306 1.743261 3.849809 4.596211 17 S 5.558410 4.268047 2.446869 2.446882 2.515271 18 O 6.961183 5.448886 2.885251 2.885354 3.209875 19 O 5.325409 4.397086 3.662247 3.662122 3.106968 16 17 18 19 16 H 0.000000 17 S 2.515314 0.000000 18 O 3.209764 1.443661 0.000000 19 O 3.107304 1.447090 2.444836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368951 0.7425475 0.6797557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1964520730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769358552645E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002998794 0.000299070 0.007184731 2 6 0.002997650 -0.000302288 0.007182343 3 6 0.000792578 -0.000572652 -0.000732554 4 6 -0.000588585 0.000166571 -0.003629987 5 6 -0.000588677 -0.000165939 -0.003630892 6 6 0.000793274 0.000572184 -0.000732096 7 6 0.003578430 0.001658590 0.009848954 8 6 0.003575681 -0.001664335 0.009840535 9 1 -0.000042489 -0.000045297 -0.000245591 10 1 -0.000139711 0.000004947 -0.000493159 11 1 -0.000139760 -0.000004816 -0.000493355 12 1 -0.000042391 0.000045309 -0.000245534 13 1 -0.000072516 0.001348355 0.000807279 14 1 -0.000072723 -0.001348224 0.000806189 15 1 0.000362878 0.000196707 0.001850128 16 1 0.000363158 -0.000197671 0.001851278 17 16 -0.005779571 -0.000001387 -0.014630072 18 8 -0.003190613 0.000000461 -0.006157716 19 8 -0.004805407 0.000010417 -0.008380482 ------------------------------------------------------------------- Cartesian Forces: Max 0.014630072 RMS 0.003694632 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003450480 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 = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.88414 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703007 0.711872 -0.566092 2 6 0 -0.702979 -0.711689 -0.566302 3 6 0 -1.819351 -1.413179 -0.117380 4 6 0 -2.911846 -0.698502 0.397441 5 6 0 -2.911872 0.698334 0.397645 6 6 0 -1.819403 1.413198 -0.116972 7 6 0 0.676327 1.264411 -0.737494 8 6 0 0.676370 -1.264145 -0.737895 9 1 0 -1.823758 -2.501162 -0.109606 10 1 0 -3.757152 -1.241985 0.818299 11 1 0 -3.757196 1.241664 0.818663 12 1 0 -1.823848 2.501178 -0.108888 13 1 0 0.991154 1.305430 -1.797339 14 1 0 0.991175 -1.304858 -1.797755 15 1 0 0.790503 -2.296334 -0.377958 16 1 0 0.790441 2.296499 -0.377271 17 16 0 1.622073 -0.000007 0.169322 18 8 0 3.014387 0.000170 -0.209963 19 8 0 1.361144 -0.000409 1.592014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423561 0.000000 3 C 2.442010 1.392805 0.000000 4 C 2.792226 2.409993 1.403336 0.000000 5 C 2.409992 2.792233 2.432559 1.396836 0.000000 6 C 1.392805 2.442016 2.826377 2.432556 1.403335 7 C 1.495740 2.415940 3.712471 4.244537 3.805806 8 C 2.415956 1.495746 2.576019 3.805816 4.244556 9 H 3.433374 2.160308 1.088020 2.165784 3.417320 10 H 3.880967 3.395041 2.158674 1.089512 2.157843 11 H 3.395040 3.880974 3.417545 2.157844 1.089512 12 H 2.160309 3.433379 3.914369 3.417318 2.165784 13 H 2.176801 2.907630 4.255824 4.905733 4.518865 14 H 2.907653 2.176806 3.276347 4.518863 4.905745 15 H 3.363818 2.185650 2.767527 4.106301 4.824643 16 H 2.185654 3.363812 4.543157 4.824639 4.106306 17 S 2.540393 2.540374 3.731307 4.593077 4.593089 18 O 3.801626 3.801649 5.036978 5.998110 5.998097 19 O 3.070095 3.069993 3.877305 4.491413 4.491484 6 7 8 9 10 6 C 0.000000 7 C 2.576015 0.000000 8 C 3.712491 2.528556 0.000000 9 H 3.914369 4.563355 2.859300 0.000000 10 H 3.417543 5.325246 4.698760 2.486875 0.000000 11 H 2.158675 4.698752 5.325266 4.313771 2.483650 12 H 1.088020 2.859303 4.563376 5.002341 4.313770 13 H 3.276352 1.106377 2.797183 5.026164 5.989766 14 H 4.255843 2.797217 1.106374 3.493542 5.421651 15 H 4.543165 3.580672 1.099088 2.635969 4.819113 16 H 2.767537 1.099085 3.580678 5.470214 5.884799 17 S 3.731335 1.820852 1.820835 4.267005 5.558753 18 O 5.036945 2.709819 2.709895 5.447420 6.960892 19 O 3.877473 2.737764 2.737594 4.392367 5.323261 11 12 13 14 15 11 H 0.000000 12 H 2.486878 0.000000 13 H 5.421657 3.493554 0.000000 14 H 5.989778 5.026185 2.610288 0.000000 15 H 5.884803 5.470225 3.876546 1.743306 0.000000 16 H 4.819122 2.635988 1.743300 3.876576 4.592834 17 S 5.558770 4.267048 2.443354 2.443370 2.502827 18 O 6.960871 5.447364 2.883910 2.884019 3.201221 19 O 5.323366 4.392628 3.651003 3.650890 3.078587 16 17 18 19 16 H 0.000000 17 S 2.502862 0.000000 18 O 3.201102 1.443051 0.000000 19 O 3.078892 1.446423 2.445473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3490047 0.7448671 0.6799909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4473620824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000016 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786776820539E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002539809 0.000233282 0.006339099 2 6 0.002538854 -0.000236270 0.006336928 3 6 0.000612963 -0.000438914 -0.000352906 4 6 -0.000773332 0.000103304 -0.003574323 5 6 -0.000773399 -0.000102671 -0.003575109 6 6 0.000613690 0.000438309 -0.000352315 7 6 0.002096237 0.002681471 0.007928690 8 6 0.002094356 -0.002685654 0.007921308 9 1 -0.000035241 -0.000032897 -0.000197529 10 1 -0.000176389 0.000010901 -0.000526591 11 1 -0.000176432 -0.000010760 -0.000526774 12 1 -0.000035129 0.000032891 -0.000197449 13 1 -0.000112000 0.001250725 0.000712455 14 1 -0.000112151 -0.001250523 0.000711444 15 1 0.000166663 0.000111494 0.001569276 16 1 0.000166823 -0.000112332 0.001570324 17 16 -0.002437178 -0.000001464 -0.010893255 18 8 -0.002005990 0.000000000 -0.006446179 19 8 -0.004192153 0.000009108 -0.006447096 ------------------------------------------------------------------- Cartesian Forces: Max 0.010893255 RMS 0.002989743 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004197945 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12798 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698903 0.712201 -0.555546 2 6 0 -0.698877 -0.712023 -0.555760 3 6 0 -1.818445 -1.413863 -0.117725 4 6 0 -2.913457 -0.698333 0.391139 5 6 0 -2.913483 0.698167 0.391342 6 6 0 -1.818495 1.413881 -0.117316 7 6 0 0.679142 1.269416 -0.724584 8 6 0 0.679182 -1.269157 -0.724997 9 1 0 -1.824455 -2.501830 -0.113165 10 1 0 -3.761329 -1.241767 0.806945 11 1 0 -3.761373 1.241450 0.807306 12 1 0 -1.824543 2.501846 -0.112445 13 1 0 0.988922 1.330572 -1.784828 14 1 0 0.988939 -1.329994 -1.785263 15 1 0 0.792686 -2.295802 -0.346901 16 1 0 0.792626 2.295952 -0.346193 17 16 0 1.621252 -0.000008 0.163021 18 8 0 3.012336 0.000170 -0.218645 19 8 0 1.356134 -0.000397 1.584471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424224 0.000000 3 C 2.442379 1.392080 0.000000 4 C 2.791070 2.408562 1.403559 0.000000 5 C 2.408560 2.791078 2.432885 1.396500 0.000000 6 C 1.392080 2.442385 2.827744 2.432882 1.403559 7 C 1.496017 2.419409 3.715670 4.245426 3.805071 8 C 2.419424 1.496023 2.574463 3.805083 4.245446 9 H 3.434031 2.160145 1.087993 2.166298 3.417673 10 H 3.879798 3.393553 2.158571 1.089542 2.157524 11 H 3.393552 3.879805 3.417798 2.157525 1.089542 12 H 2.160146 3.434036 3.915717 3.417671 2.166299 13 H 2.177675 2.920867 4.265262 4.907122 4.512695 14 H 2.920886 2.177679 3.266362 4.512695 4.907131 15 H 3.363994 2.185575 2.765564 4.102695 4.821259 16 H 2.185578 3.363988 4.542314 4.821250 4.102697 17 S 2.531146 2.531128 3.729520 4.593831 4.593843 18 O 3.793914 3.793939 5.034493 5.997897 5.997884 19 O 3.051335 3.051241 3.869536 4.487824 4.487892 6 7 8 9 10 6 C 0.000000 7 C 2.574458 0.000000 8 C 3.715691 2.538573 0.000000 9 H 3.915718 4.567727 2.856925 0.000000 10 H 3.417795 5.326293 4.697417 2.487134 0.000000 11 H 2.158572 4.697408 5.326315 4.314054 2.483217 12 H 1.087993 2.856927 4.567747 5.003676 4.314053 13 H 3.266363 1.106265 2.824495 5.039529 5.991585 14 H 4.265276 2.824526 1.106262 3.476248 5.412242 15 H 4.542326 3.586965 1.099927 2.635623 4.814707 16 H 2.765572 1.099925 3.586971 5.470113 5.880790 17 S 3.729548 1.812967 1.812956 4.267118 5.561365 18 O 5.034459 2.703841 2.703922 5.446621 6.962527 19 O 3.869695 2.720750 2.720598 4.388084 5.322966 11 12 13 14 15 11 H 0.000000 12 H 2.487138 0.000000 13 H 5.412246 3.476252 0.000000 14 H 5.991594 5.039543 2.660566 0.000000 15 H 5.880800 5.470126 3.905987 1.743612 0.000000 16 H 4.814712 2.635641 1.743606 3.906014 4.591754 17 S 5.561383 4.267160 2.442212 2.442231 2.493434 18 O 6.962506 5.446564 2.883939 2.884053 3.196058 19 O 5.323068 4.388331 3.641223 3.641121 3.052303 16 17 18 19 16 H 0.000000 17 S 2.493462 0.000000 18 O 3.195935 1.442493 0.000000 19 O 3.052577 1.445963 2.448313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591919 0.7467941 0.6798446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6387778249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801497788718E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002043060 0.000174970 0.005486015 2 6 0.002042313 -0.000177628 0.005484161 3 6 0.000408977 -0.000307676 -0.000058448 4 6 -0.001010995 0.000064835 -0.003472464 5 6 -0.001011047 -0.000064242 -0.003473080 6 6 0.000409653 0.000306989 -0.000057744 7 6 0.001180487 0.002927018 0.006500891 8 6 0.001179300 -0.002929941 0.006494689 9 1 -0.000027850 -0.000021691 -0.000138257 10 1 -0.000203852 0.000013032 -0.000540009 11 1 -0.000203886 -0.000012892 -0.000540167 12 1 -0.000027735 0.000021672 -0.000138156 13 1 -0.000136877 0.001106574 0.000629298 14 1 -0.000136969 -0.001106328 0.000628392 15 1 0.000048726 0.000074789 0.001312037 16 1 0.000048792 -0.000075510 0.001312952 17 16 -0.000216886 -0.000001342 -0.008115889 18 8 -0.001132186 -0.000000500 -0.006444834 19 8 -0.003253026 0.000007871 -0.004869385 ------------------------------------------------------------------- Cartesian Forces: Max 0.008115889 RMS 0.002478446 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005019437 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37197 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695118 0.712477 -0.544907 2 6 0 -0.695093 -0.712304 -0.545125 3 6 0 -1.817818 -1.414411 -0.117611 4 6 0 -2.915860 -0.698196 0.383990 5 6 0 -2.915885 0.698031 0.384192 6 6 0 -1.817867 1.414427 -0.117200 7 6 0 0.680967 1.275228 -0.712030 8 6 0 0.681005 -1.274974 -0.712455 9 1 0 -1.825107 -2.502356 -0.115831 10 1 0 -3.766858 -1.241526 0.793555 11 1 0 -3.766904 1.241212 0.793912 12 1 0 -1.825192 2.502371 -0.115108 13 1 0 0.985917 1.356124 -1.772092 14 1 0 0.985932 -1.355539 -1.772545 15 1 0 0.793150 -2.295779 -0.316416 16 1 0 0.793091 2.295914 -0.315685 17 16 0 1.621667 -0.000009 0.157505 18 8 0 3.011059 0.000169 -0.228634 19 8 0 1.351929 -0.000386 1.577830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424782 0.000000 3 C 2.442682 1.391486 0.000000 4 C 2.790080 2.407334 1.403661 0.000000 5 C 2.407331 2.790088 2.433099 1.396227 0.000000 6 C 1.391486 2.442689 2.828839 2.433097 1.403660 7 C 1.496070 2.423155 3.719061 4.246507 3.804235 8 C 2.423169 1.496076 2.572430 3.804247 4.246528 9 H 3.434550 2.159979 1.087970 2.166692 3.417938 10 H 3.878815 3.392327 2.158442 1.089564 2.157224 11 H 3.392325 3.878823 3.417916 2.157225 1.089564 12 H 2.159980 3.434556 3.916790 3.417936 2.166693 13 H 2.178564 2.934219 4.274822 4.908440 4.506297 14 H 2.934231 2.178568 3.256269 4.506299 4.908447 15 H 3.364038 2.185078 2.762876 4.098730 4.817747 16 H 2.185081 3.364032 4.541211 4.817733 4.098727 17 S 2.523591 2.523575 3.729113 4.596511 4.596524 18 O 3.787236 3.787261 5.033033 5.999282 5.999270 19 O 3.033906 3.033820 3.862808 4.486225 4.486290 6 7 8 9 10 6 C 0.000000 7 C 2.572425 0.000000 8 C 3.719082 2.550202 0.000000 9 H 3.916790 4.572308 2.853599 0.000000 10 H 3.417913 5.327662 4.696027 2.487382 0.000000 11 H 2.158443 4.696017 5.327685 4.314222 2.482739 12 H 1.087970 2.853599 4.572327 5.004727 4.314221 13 H 3.256267 1.106016 2.852802 5.053012 5.993264 14 H 4.274830 2.852828 1.106012 3.458589 5.402489 15 H 4.541225 3.594605 1.100666 2.634042 4.810110 16 H 2.762882 1.100664 3.594611 5.469762 5.876822 17 S 3.729140 1.807550 1.807543 4.268103 5.566160 18 O 5.032999 2.699774 2.699856 5.446454 6.966121 19 O 3.862957 2.705705 2.705572 4.384279 5.325176 11 12 13 14 15 11 H 0.000000 12 H 2.487386 0.000000 13 H 5.402490 3.458585 0.000000 14 H 5.993269 5.053017 2.711663 0.000000 15 H 5.876838 5.469779 3.936057 1.743998 0.000000 16 H 4.810110 2.634057 1.743993 3.936082 4.591693 17 S 5.566179 4.268144 2.442666 2.442686 2.486283 18 O 6.966102 5.446396 2.884801 2.884916 3.193462 19 O 5.325274 4.384510 3.632639 3.632549 3.028074 16 17 18 19 16 H 0.000000 17 S 2.486304 0.000000 18 O 3.193338 1.442052 0.000000 19 O 3.028315 1.445712 2.452759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3681108 0.7482447 0.6793206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7778918819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814052670336E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001564787 0.000129176 0.004696664 2 6 0.001564232 -0.000131445 0.004695147 3 6 0.000196425 -0.000192940 0.000148234 4 6 -0.001255029 0.000041811 -0.003346659 5 6 -0.001255075 -0.000041288 -0.003347087 6 6 0.000196992 0.000192228 0.000149021 7 6 0.000655868 0.002690696 0.005437759 8 6 0.000655165 -0.002692696 0.005432709 9 1 -0.000022546 -0.000012932 -0.000078535 10 1 -0.000221200 0.000012792 -0.000536794 11 1 -0.000221224 -0.000012664 -0.000536917 12 1 -0.000022444 0.000012900 -0.000078416 13 1 -0.000144688 0.000937495 0.000556540 14 1 -0.000144730 -0.000937239 0.000555750 15 1 -0.000008376 0.000066721 0.001086652 16 1 -0.000008375 -0.000067335 0.001087420 17 16 0.001123448 -0.000001040 -0.006080085 18 8 -0.000557636 -0.000000975 -0.006219216 19 8 -0.002095593 0.000006734 -0.003622186 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219216 RMS 0.002091872 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005773402 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.61603 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691809 0.712704 -0.534298 2 6 0 -0.691786 -0.712535 -0.534518 3 6 0 -1.817593 -1.414806 -0.117078 4 6 0 -2.919227 -0.698079 0.375969 5 6 0 -2.919253 0.697915 0.376170 6 6 0 -1.817641 1.414820 -0.116665 7 6 0 0.682118 1.281129 -0.699677 8 6 0 0.682155 -1.280880 -0.700113 9 1 0 -1.825756 -2.502731 -0.117320 10 1 0 -3.773777 -1.241310 0.778246 11 1 0 -3.773824 1.240999 0.778601 12 1 0 -1.825838 2.502745 -0.116594 13 1 0 0.982349 1.380976 -1.759158 14 1 0 0.982362 -1.380382 -1.759629 15 1 0 0.792623 -2.295750 -0.286904 16 1 0 0.792564 2.295871 -0.286151 17 16 0 1.623083 -0.000010 0.152684 18 8 0 3.010396 0.000166 -0.239735 19 8 0 1.349255 -0.000375 1.572126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425239 0.000000 3 C 2.442899 1.391000 0.000000 4 C 2.789316 2.406386 1.403706 0.000000 5 C 2.406383 2.789325 2.433215 1.395993 0.000000 6 C 1.391000 2.442907 2.829626 2.433212 1.403706 7 C 1.496039 2.426847 3.722371 4.247819 3.803611 8 C 2.426859 1.496045 2.570332 3.803625 4.247841 9 H 3.434927 2.159802 1.087956 2.166975 3.418099 10 H 3.878076 3.391405 2.158325 1.089579 2.156958 11 H 3.391403 3.878085 3.417950 2.156959 1.089579 12 H 2.159802 3.434933 3.917559 3.418098 2.166976 13 H 2.179374 2.947076 4.283980 4.909534 4.499855 14 H 2.947082 2.179377 3.246368 4.499857 4.909537 15 H 3.363857 2.184342 2.760096 4.095093 4.814532 16 H 2.184344 3.363850 4.539893 4.814512 4.095085 17 S 2.517663 2.517649 3.729969 4.601058 4.601072 18 O 3.781639 3.781664 5.032560 6.002255 6.002243 19 O 3.018517 3.018438 3.857843 4.487485 4.487547 6 7 8 9 10 6 C 0.000000 7 C 2.570325 0.000000 8 C 3.722390 2.562009 0.000000 9 H 3.917560 4.576699 2.849945 0.000000 10 H 3.417947 5.329349 4.694938 2.487571 0.000000 11 H 2.158325 4.694926 5.329373 4.314297 2.482309 12 H 1.087956 2.849943 4.576717 5.005476 4.314296 13 H 3.246362 1.105716 2.880480 5.065990 5.994625 14 H 4.283982 2.880502 1.105713 3.441275 5.392682 15 H 4.539910 3.602313 1.101320 2.632016 4.806079 16 H 2.760098 1.101318 3.602319 5.469066 5.873335 17 S 3.729996 1.803677 1.803672 4.269778 5.572993 18 O 5.032527 2.696903 2.696985 5.446819 6.971553 19 O 3.857981 2.692287 2.692171 4.381405 5.330631 11 12 13 14 15 11 H 0.000000 12 H 2.487574 0.000000 13 H 5.392679 3.441263 0.000000 14 H 5.994627 5.065987 2.761358 0.000000 15 H 5.873358 5.469085 3.965077 1.744368 0.000000 16 H 4.806074 2.632028 1.744362 3.965098 4.591621 17 S 5.573013 4.269818 2.443931 2.443950 2.480589 18 O 6.971535 5.446762 2.885871 2.885986 3.192487 19 O 5.330725 4.381620 3.624941 3.624862 3.005758 16 17 18 19 16 H 0.000000 17 S 2.480606 0.000000 18 O 3.192365 1.441745 0.000000 19 O 3.005968 1.445614 2.458094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763650 0.7491647 0.6784303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8726711788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824811963573E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001138541 0.000095936 0.004011791 2 6 0.001138151 -0.000097803 0.004010582 3 6 -0.000008319 -0.000101621 0.000275343 4 6 -0.001465992 0.000027666 -0.003212060 5 6 -0.001466024 -0.000027227 -0.003212288 6 6 -0.000007888 0.000100933 0.000276178 7 6 0.000354430 0.002245535 0.004610859 8 6 0.000354031 -0.002246890 0.004606852 9 1 -0.000020884 -0.000006606 -0.000027811 10 1 -0.000229359 0.000011612 -0.000522657 11 1 -0.000229374 -0.000011506 -0.000522740 12 1 -0.000020803 0.000006565 -0.000027681 13 1 -0.000141020 0.000766209 0.000490101 14 1 -0.000141026 -0.000765970 0.000489432 15 1 -0.000029457 0.000069282 0.000893059 16 1 -0.000029489 -0.000069796 0.000893678 17 16 0.001866081 -0.000000654 -0.004555982 18 8 -0.000217217 -0.000001368 -0.005854671 19 8 -0.000844382 0.000005703 -0.002621985 ------------------------------------------------------------------- Cartesian Forces: Max 0.005854671 RMS 0.001790962 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006349251 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.86007 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689086 0.712886 -0.523786 2 6 0 -0.689064 -0.712723 -0.524009 3 6 0 -1.817875 -1.415049 -0.116207 4 6 0 -2.923647 -0.697973 0.367069 5 6 0 -2.923673 0.697809 0.367270 6 6 0 -1.817922 1.415062 -0.115791 7 6 0 0.682781 1.286639 -0.687492 8 6 0 0.682817 -1.286393 -0.687939 9 1 0 -1.826504 -2.502965 -0.117579 10 1 0 -3.782048 -1.241145 0.761168 11 1 0 -3.782095 1.240838 0.761521 12 1 0 -1.826584 2.502977 -0.116848 13 1 0 0.978382 1.404224 -1.746149 14 1 0 0.978395 -1.403622 -1.746639 15 1 0 0.791620 -2.295433 -0.258784 16 1 0 0.791559 2.295542 -0.258011 17 16 0 1.625289 -0.000010 0.148523 18 8 0 3.010168 0.000163 -0.251735 19 8 0 1.348811 -0.000363 1.567443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425610 0.000000 3 C 2.443030 1.390604 0.000000 4 C 2.788800 2.405743 1.403740 0.000000 5 C 2.405740 2.788809 2.433251 1.395782 0.000000 6 C 1.390604 2.443037 2.830111 2.433248 1.403739 7 C 1.495998 2.430254 3.725422 4.249365 3.803387 8 C 2.430264 1.496004 2.568441 3.803401 4.249387 9 H 3.435175 2.159612 1.087951 2.167164 3.418159 10 H 3.877597 3.390791 2.158242 1.089589 2.156736 11 H 3.390789 3.877607 3.417939 2.156737 1.089589 12 H 2.159612 3.435180 3.918036 3.418158 2.167165 13 H 2.180039 2.958963 4.292326 4.910270 4.493505 14 H 2.958964 2.180041 3.236906 4.493509 4.910270 15 H 3.363436 2.183515 2.757692 4.092283 4.811948 16 H 2.183517 3.363429 4.538473 4.811924 4.092270 17 S 2.513276 2.513263 3.731996 4.607356 4.607370 18 O 3.777097 3.777122 5.033010 6.006701 6.006691 19 O 3.005825 3.005755 3.855374 4.492377 4.492435 6 7 8 9 10 6 C 0.000000 7 C 2.568433 0.000000 8 C 3.725440 2.573033 0.000000 9 H 3.918036 4.580657 2.846410 0.000000 10 H 3.417936 5.331323 4.694356 2.487677 0.000000 11 H 2.158242 4.694343 5.331348 4.314303 2.481983 12 H 1.087951 2.846405 4.580673 5.005942 4.314303 13 H 3.236896 1.105423 2.906301 5.077967 5.995524 14 H 4.292321 2.906318 1.105421 3.424887 5.383058 15 H 4.538494 3.609277 1.101895 2.630130 4.803152 16 H 2.757692 1.101894 3.609283 5.468057 5.870670 17 S 3.732023 1.800753 1.800751 4.272057 5.581671 18 O 5.032978 2.694742 2.694821 5.447664 6.978611 19 O 3.855503 2.680430 2.680330 4.380062 5.339975 11 12 13 14 15 11 H 0.000000 12 H 2.487680 0.000000 13 H 5.383052 3.424867 0.000000 14 H 5.995523 5.077956 2.807845 0.000000 15 H 5.870699 5.468078 3.991816 1.744684 0.000000 16 H 4.803141 2.630139 1.744679 3.991833 4.590975 17 S 5.581691 4.272095 2.445434 2.445452 2.475858 18 O 6.978596 5.447609 2.886661 2.886772 3.192455 19 O 5.340064 4.380261 3.618008 3.617939 2.985451 16 17 18 19 16 H 0.000000 17 S 2.475871 0.000000 18 O 3.192339 1.441560 0.000000 19 O 2.985631 1.445605 2.463639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842872 0.7495162 0.6771884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9278334742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834103297626E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000779778 0.000072114 0.003446025 2 6 0.000779504 -0.000073601 0.003445064 3 6 -0.000192671 -0.000035376 0.000335301 4 6 -0.001619994 0.000018145 -0.003076382 5 6 -0.001620018 -0.000017799 -0.003076431 6 6 -0.000192381 0.000034742 0.000336164 7 6 0.000165015 0.001767676 0.003942720 8 6 0.000164786 -0.001768590 0.003939618 9 1 -0.000023124 -0.000002165 0.000008502 10 1 -0.000229999 0.000010441 -0.000502764 11 1 -0.000230008 -0.000010348 -0.000502809 12 1 -0.000023068 0.000002120 0.000008637 13 1 -0.000132121 0.000609440 0.000427416 14 1 -0.000132106 -0.000609237 0.000426865 15 1 -0.000033814 0.000071210 0.000729902 16 1 -0.000033860 -0.000071631 0.000730385 17 16 0.002233181 -0.000000291 -0.003383465 18 8 -0.000040558 -0.000001632 -0.005430862 19 8 0.000381458 0.000004782 -0.001803888 ------------------------------------------------------------------- Cartesian Forces: Max 0.005430862 RMS 0.001561527 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006620547 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 = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.10406 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687017 0.713030 -0.513442 2 6 0 -0.686995 -0.712871 -0.513668 3 6 0 -1.818733 -1.415161 -0.115117 4 6 0 -2.929078 -0.697875 0.357365 5 6 0 -2.929104 0.697712 0.357566 6 6 0 -1.818779 1.415172 -0.114699 7 6 0 0.683031 1.291479 -0.675573 8 6 0 0.683067 -1.291235 -0.676028 9 1 0 -1.827487 -2.503080 -0.116789 10 1 0 -3.791512 -1.241040 0.742583 11 1 0 -3.791560 1.240736 0.742935 12 1 0 -1.827565 2.503091 -0.116053 13 1 0 0.974131 1.425173 -1.733303 14 1 0 0.974144 -1.424563 -1.733808 15 1 0 0.790424 -2.294758 -0.232534 16 1 0 0.790362 2.294855 -0.231743 17 16 0 1.628093 -0.000010 0.145036 18 8 0 3.010203 0.000159 -0.264379 19 8 0 1.351132 -0.000353 1.563898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425902 0.000000 3 C 2.443081 1.390283 0.000000 4 C 2.788512 2.405382 1.403783 0.000000 5 C 2.405379 2.788521 2.433226 1.395587 0.000000 6 C 1.390283 2.443088 2.830333 2.433223 1.403782 7 C 1.495968 2.433229 3.728114 4.251097 3.803611 8 C 2.433237 1.495973 2.566901 3.803626 4.251119 9 H 3.435313 2.159417 1.087955 2.167278 3.418135 10 H 3.877355 3.390451 2.158200 1.089593 2.156559 11 H 3.390449 3.877365 3.417907 2.156560 1.089593 12 H 2.159417 3.435318 3.918262 3.418133 2.167278 13 H 2.180510 2.969526 4.299549 4.910527 4.487336 14 H 2.969521 2.180511 3.228066 4.487341 4.910524 15 H 3.362815 2.182697 2.755935 4.090564 4.810196 16 H 2.182698 3.362808 4.537091 4.810167 4.090547 17 S 2.510329 2.510318 3.735096 4.615182 4.615196 18 O 3.773546 3.773570 5.034286 6.012394 6.012384 19 O 2.996382 2.996319 3.856011 4.501384 4.501439 6 7 8 9 10 6 C 0.000000 7 C 2.566892 0.000000 8 C 3.728131 2.582714 0.000000 9 H 3.918262 4.584061 2.843272 0.000000 10 H 3.417904 5.333513 4.694341 2.487702 0.000000 11 H 2.158200 4.694327 5.333537 4.314263 2.481776 12 H 1.087955 2.843265 4.584076 5.006171 4.314262 13 H 3.228054 1.105173 2.929407 5.088552 5.995837 14 H 4.299539 2.929419 1.105171 3.409851 5.373795 15 H 4.537114 3.615094 1.102393 2.628736 4.801595 16 H 2.755931 1.102392 3.615099 5.466857 5.869023 17 S 3.735121 1.798467 1.798467 4.274920 5.591899 18 O 5.034256 2.693012 2.693087 5.448966 6.986979 19 O 3.856129 2.670284 2.670198 4.380864 5.353564 11 12 13 14 15 11 H 0.000000 12 H 2.487705 0.000000 13 H 5.373787 3.409825 0.000000 14 H 5.995833 5.088533 2.849737 0.000000 15 H 5.869057 5.466880 4.015463 1.744940 0.000000 16 H 4.801580 2.628742 1.744936 4.015476 4.589612 17 S 5.591920 4.274957 2.446830 2.446847 2.471865 18 O 6.986966 5.448914 2.886866 2.886970 3.192973 19 O 5.353649 4.381047 3.611896 3.611837 2.967466 16 17 18 19 16 H 0.000000 17 S 2.471874 0.000000 18 O 3.192865 1.441474 0.000000 19 O 2.967620 1.445641 2.468829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919417 0.7492903 0.6756252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9458447715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842252799777E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492028 0.000054367 0.002995883 2 6 0.000491843 -0.000055523 0.002995108 3 6 -0.000348578 0.000007910 0.000342541 4 6 -0.001710390 0.000010970 -0.002943121 5 6 -0.001710400 -0.000010702 -0.002943023 6 6 -0.000348402 -0.000008467 0.000343415 7 6 0.000031540 0.001343917 0.003401571 8 6 0.000031401 -0.001344541 0.003399224 9 1 -0.000028304 0.000000900 0.000029604 10 1 -0.000225084 0.000009626 -0.000480462 11 1 -0.000225089 -0.000009547 -0.000480474 12 1 -0.000028271 -0.000000946 0.000029742 13 1 -0.000121875 0.000476723 0.000368946 14 1 -0.000121848 -0.000476561 0.000368508 15 1 -0.000032317 0.000068322 0.000596787 16 1 -0.000032362 -0.000068657 0.000597153 17 16 0.002375860 -0.000000021 -0.002470566 18 8 0.000028665 -0.000001752 -0.005011095 19 8 0.001481585 0.000003981 -0.001139743 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011095 RMS 0.001396935 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006473373 at pt 47 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 = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.34802 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685612 0.713137 -0.503355 2 6 0 -0.685591 -0.712982 -0.503584 3 6 0 -1.820178 -1.415175 -0.113955 4 6 0 -2.935348 -0.697785 0.347036 5 6 0 -2.935374 0.697624 0.347237 6 6 0 -1.820223 1.415183 -0.113534 7 6 0 0.682904 1.295531 -0.664058 8 6 0 0.682939 -1.295289 -0.664520 9 1 0 -1.828819 -2.503105 -0.115301 10 1 0 -3.801873 -1.240987 0.722909 11 1 0 -3.801921 1.240686 0.723261 12 1 0 -1.828896 2.503114 -0.114560 13 1 0 0.969690 1.443425 -1.720880 14 1 0 0.969703 -1.442807 -1.721399 15 1 0 0.789161 -2.293781 -0.208531 16 1 0 0.789097 2.293868 -0.207725 17 16 0 1.631306 -0.000010 0.142236 18 8 0 3.010343 0.000154 -0.277385 19 8 0 1.356421 -0.000343 1.561550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426119 0.000000 3 C 2.443068 1.390026 0.000000 4 C 2.788401 2.405242 1.403839 0.000000 5 C 2.405239 2.788410 2.433162 1.395409 0.000000 6 C 1.390026 2.443075 2.830358 2.433159 1.403838 7 C 1.495943 2.435704 3.730410 4.252925 3.804227 8 C 2.435710 1.495947 2.565753 3.804242 4.252946 9 H 3.435364 2.159230 1.087966 2.167335 3.418051 10 H 3.877294 3.390323 2.158194 1.089594 2.156423 11 H 3.390321 3.877303 3.417869 2.156424 1.089594 12 H 2.159230 3.435369 3.918298 3.418050 2.167336 13 H 2.180760 2.978566 4.305480 4.910232 4.481390 14 H 2.978556 2.180761 3.219950 4.481395 4.910227 15 H 3.362058 2.181943 2.754912 4.089966 4.809318 16 H 2.181942 3.362050 4.535868 4.809286 4.089946 17 S 2.508680 2.508669 3.739126 4.624193 4.624206 18 O 3.770874 3.770896 5.036248 6.018991 6.018983 19 O 2.990449 2.990392 3.860032 4.514505 4.514556 6 7 8 9 10 6 C 0.000000 7 C 2.565744 0.000000 8 C 3.730425 2.590820 0.000000 9 H 3.918299 4.586886 2.840667 0.000000 10 H 3.417866 5.335806 4.694832 2.487666 0.000000 11 H 2.158194 4.694818 5.335830 4.314197 2.481673 12 H 1.087966 2.840659 4.586899 5.006220 4.314196 13 H 3.219934 1.104985 2.949352 5.097513 5.995497 14 H 4.305465 2.949359 1.104983 3.396396 5.365008 15 H 4.535893 3.619662 1.102812 2.627989 4.801411 16 H 2.754906 1.102811 3.619666 5.465617 5.868414 17 S 3.739150 1.796664 1.796664 4.278349 5.603270 18 O 5.036221 2.691558 2.691627 5.450694 6.996235 19 O 3.860141 2.662000 2.661926 4.384222 5.371267 11 12 13 14 15 11 H 0.000000 12 H 2.487669 0.000000 13 H 5.364998 3.396364 0.000000 14 H 5.995490 5.097488 2.886232 0.000000 15 H 5.868451 5.465643 4.035653 1.745142 0.000000 16 H 4.801393 2.627993 1.745138 4.035662 4.587648 17 S 5.603291 4.278384 2.447946 2.447961 2.468528 18 O 6.996224 5.450646 2.886342 2.886438 3.193827 19 O 5.371348 4.384391 3.606712 3.606662 2.952089 16 17 18 19 16 H 0.000000 17 S 2.468535 0.000000 18 O 3.193729 1.441466 0.000000 19 O 2.952218 1.445689 2.473285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992421 0.7485268 0.6737966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9296914790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849568995623E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271280 0.000040509 0.002646420 2 6 0.000271149 -0.000041401 0.002645783 3 6 -0.000472215 0.000032975 0.000313018 4 6 -0.001744325 0.000005267 -0.002814419 5 6 -0.001744321 -0.000005048 -0.002814206 6 6 -0.000472125 -0.000033448 0.000313896 7 6 -0.000068014 0.001004034 0.002975710 8 6 -0.000068114 -0.001004487 0.002973971 9 1 -0.000034842 0.000002891 0.000038159 10 1 -0.000216711 0.000009088 -0.000457495 11 1 -0.000216713 -0.000009020 -0.000457480 12 1 -0.000034827 -0.000002934 0.000038299 13 1 -0.000112018 0.000371429 0.000317317 14 1 -0.000111987 -0.000371305 0.000316979 15 1 -0.000029741 0.000061461 0.000492811 16 1 -0.000029777 -0.000061723 0.000493084 17 16 0.002392209 0.000000146 -0.001764841 18 8 0.000031613 -0.000001739 -0.004636801 19 8 0.002389479 0.000003307 -0.000620206 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636801 RMS 0.001286902 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005935502 at pt 47 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.59200 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684820 0.713210 -0.493602 2 6 0 -0.684800 -0.713057 -0.493834 3 6 0 -1.822155 -1.415123 -0.112858 4 6 0 -2.942201 -0.697706 0.336315 5 6 0 -2.942227 0.697546 0.336517 6 6 0 -1.822200 1.415130 -0.112433 7 6 0 0.682439 1.298812 -0.653036 8 6 0 0.682474 -1.298572 -0.653504 9 1 0 -1.830556 -2.503070 -0.113510 10 1 0 -3.812763 -1.240972 0.702636 11 1 0 -3.812811 1.240674 0.702989 12 1 0 -1.830632 2.503077 -0.112762 13 1 0 0.965154 1.458960 -1.709044 14 1 0 0.965168 -1.458337 -1.709574 15 1 0 0.787871 -2.292605 -0.186865 16 1 0 0.787806 2.292683 -0.186047 17 16 0 1.634757 -0.000010 0.140092 18 8 0 3.010455 0.000149 -0.290505 19 8 0 1.364494 -0.000334 1.560335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426267 0.000000 3 C 2.443009 1.389825 0.000000 4 C 2.788407 2.405253 1.403904 0.000000 5 C 2.405250 2.788415 2.433078 1.395252 0.000000 6 C 1.389825 2.443016 2.830252 2.433075 1.403903 7 C 1.495910 2.437684 3.732321 4.254752 3.805120 8 C 2.437689 1.495914 2.564965 3.805134 4.254772 9 H 3.435351 2.159062 1.087980 2.167357 3.417935 10 H 3.877349 3.390337 2.158212 1.089590 2.156323 11 H 3.390336 3.877358 3.417832 2.156323 1.089590 12 H 2.159062 3.435355 3.918209 3.417933 2.167357 13 H 2.180793 2.986091 4.310133 4.909391 4.475678 14 H 2.986078 2.180793 3.212559 4.475684 4.909384 15 H 3.361224 2.181274 2.754575 4.090336 4.809216 16 H 2.181273 3.361216 4.534873 4.809182 4.090315 17 S 2.508125 2.508115 3.743898 4.633986 4.633999 18 O 3.768921 3.768940 5.038717 6.026111 6.026105 19 O 2.987891 2.987840 3.867290 4.531244 4.531292 6 7 8 9 10 6 C 0.000000 7 C 2.564956 0.000000 8 C 3.732335 2.597384 0.000000 9 H 3.918209 4.589176 2.838614 0.000000 10 H 3.417829 5.338089 4.695699 2.487595 0.000000 11 H 2.158213 4.695685 5.338111 4.314119 2.481646 12 H 1.087980 2.838605 4.589187 5.006147 4.314118 13 H 3.212542 1.104866 2.966152 5.104841 5.994524 14 H 4.310115 2.966155 1.104864 3.384518 5.356737 15 H 4.534898 3.623079 1.103159 2.627896 4.802393 16 H 2.754568 1.103159 3.623082 5.464460 5.868705 17 S 3.743921 1.795244 1.795244 4.282292 5.615329 18 O 5.038693 2.690281 2.690342 5.452781 7.005927 19 O 3.867390 2.655558 2.655495 4.390192 5.392478 11 12 13 14 15 11 H 0.000000 12 H 2.487598 0.000000 13 H 5.356725 3.384482 0.000000 14 H 5.994515 5.104812 2.917297 0.000000 15 H 5.868745 5.464486 4.052492 1.745302 0.000000 16 H 4.802372 2.627899 1.745299 4.052498 4.585288 17 S 5.615350 4.282325 2.448727 2.448740 2.465788 18 O 7.005918 5.452739 2.885071 2.885158 3.194893 19 O 5.392553 4.390347 3.602478 3.602435 2.939338 16 17 18 19 16 H 0.000000 17 S 2.465793 0.000000 18 O 3.194807 1.441512 0.000000 19 O 2.939446 1.445729 2.476852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060846 0.7473134 0.6717764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8843826510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856307705758E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108528 0.000029571 0.002377495 2 6 0.000108439 -0.000030266 0.002376967 3 6 -0.000563662 0.000045611 0.000262281 4 6 -0.001735927 0.000000993 -0.002692083 5 6 -0.001735906 -0.000000800 -0.002691789 6 6 -0.000563622 -0.000046003 0.000263158 7 6 -0.000141583 0.000748356 0.002653115 8 6 -0.000141668 -0.000748724 0.002651850 9 1 -0.000041259 0.000004015 0.000038274 10 1 -0.000206696 0.000008626 -0.000434822 11 1 -0.000206696 -0.000008563 -0.000434788 12 1 -0.000041257 -0.000004054 0.000038412 13 1 -0.000103161 0.000292269 0.000275140 14 1 -0.000103131 -0.000292184 0.000274885 15 1 -0.000027740 0.000053442 0.000415024 16 1 -0.000027765 -0.000053644 0.000415221 17 16 0.002343291 0.000000230 -0.001228163 18 8 -0.000002712 -0.000001624 -0.004325842 19 8 0.003082527 0.000002749 -0.000234336 ------------------------------------------------------------------- Cartesian Forces: Max 0.004325842 RMS 0.001216061 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005225165 at pt 47 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 6.83606 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684545 0.713251 -0.484222 2 6 0 -0.684524 -0.713101 -0.484455 3 6 0 -1.824569 -1.415033 -0.111924 4 6 0 -2.949385 -0.697639 0.325415 5 6 0 -2.949411 0.697479 0.325619 6 6 0 -1.824614 1.415038 -0.111496 7 6 0 0.681693 1.301428 -0.642498 8 6 0 0.681728 -1.301189 -0.642971 9 1 0 -1.832688 -2.502998 -0.111733 10 1 0 -3.823848 -1.240982 0.682188 11 1 0 -3.823896 1.240687 0.682543 12 1 0 -1.832764 2.503003 -0.110978 13 1 0 0.960611 1.472100 -1.697810 14 1 0 0.960626 -1.471472 -1.698349 15 1 0 0.786555 -2.291315 -0.167306 16 1 0 0.786489 2.291385 -0.166478 17 16 0 1.638318 -0.000010 0.138528 18 8 0 3.010446 0.000145 -0.303584 19 8 0 1.374898 -0.000326 1.560080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426353 0.000000 3 C 2.442919 1.389672 0.000000 4 C 2.788480 2.405353 1.403970 0.000000 5 C 2.405350 2.788489 2.432986 1.395118 0.000000 6 C 1.389672 2.442925 2.830071 2.432983 1.403969 7 C 1.495864 2.439232 3.733901 4.256507 3.806169 8 C 2.439236 1.495867 2.564467 3.806182 4.256526 9 H 3.435293 2.158919 1.087995 2.167356 3.417806 10 H 3.877469 3.390438 2.158246 1.089585 2.156250 11 H 3.390436 3.877477 3.417797 2.156251 1.089585 12 H 2.158919 3.435297 3.918044 3.417805 2.167356 13 H 2.180638 2.992290 4.313675 4.908082 4.470187 14 H 2.992275 2.180638 3.205813 4.470193 4.908073 15 H 3.360355 2.180692 2.754797 4.091433 4.809710 16 H 2.180690 3.360347 4.534108 4.809675 4.091411 17 S 2.508435 2.508426 3.749213 4.644204 4.644216 18 O 3.767506 3.767524 5.041510 6.033417 6.033412 19 O 2.988255 2.988209 3.877316 4.550831 4.550876 6 7 8 9 10 6 C 0.000000 7 C 2.564458 0.000000 8 C 3.733913 2.602617 0.000000 9 H 3.918044 4.591021 2.837048 0.000000 10 H 3.417794 5.340276 4.696795 2.487511 0.000000 11 H 2.158246 4.696782 5.340297 4.314042 2.481669 12 H 1.087995 2.837039 4.591031 5.006001 4.314041 13 H 3.205795 1.104810 2.980200 5.110729 5.993017 14 H 4.313654 2.980201 1.104809 3.374018 5.348951 15 H 4.534134 3.625549 1.103447 2.628371 4.804233 16 H 2.754789 1.103447 3.625550 5.463442 5.869673 17 S 3.749236 1.794121 1.794122 4.286661 5.627685 18 O 5.041490 2.689106 2.689160 5.455133 7.015676 19 O 3.877409 2.650745 2.650691 4.398514 5.416353 11 12 13 14 15 11 H 0.000000 12 H 2.487514 0.000000 13 H 5.348938 3.373980 0.000000 14 H 5.993005 5.110697 2.943572 0.000000 15 H 5.869714 5.463469 4.066451 1.745433 0.000000 16 H 4.804213 2.628374 1.745430 4.066455 4.582701 17 S 5.627705 4.286693 2.449189 2.449201 2.463557 18 O 7.015670 5.455096 2.883113 2.883191 3.196099 19 O 5.416424 4.398657 3.599099 3.599062 2.928931 16 17 18 19 16 H 0.000000 17 S 2.463561 0.000000 18 O 3.196023 1.441596 0.000000 19 O 2.929022 1.445752 2.479568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124232 0.7457603 0.6696376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8163053605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862651077740E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007554 0.000020941 0.002168886 2 6 -0.000007624 -0.000021502 0.002168434 3 6 -0.000626466 0.000050977 0.000203208 4 6 -0.001699417 -0.000002136 -0.002577589 5 6 -0.001699381 0.000002331 -0.002577240 6 6 -0.000626452 -0.000051296 0.000204072 7 6 -0.000193876 0.000564367 0.002416140 8 6 -0.000193954 -0.000564711 0.002415233 9 1 -0.000046645 0.000004525 0.000033736 10 1 -0.000196203 0.000008123 -0.000413104 11 1 -0.000196203 -0.000008064 -0.000413057 12 1 -0.000046649 -0.000004558 0.000033873 13 1 -0.000095428 0.000235145 0.000243185 14 1 -0.000095401 -0.000235092 0.000242995 15 1 -0.000026645 0.000046474 0.000358732 16 1 -0.000026660 -0.000046634 0.000358870 17 16 0.002264713 0.000000255 -0.000827424 18 8 -0.000055808 -0.000001444 -0.004077076 19 8 0.003575652 0.000002300 0.000038125 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077076 RMS 0.001168949 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004584352 at pt 47 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 7.08020 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684674 0.713266 -0.475206 2 6 0 -0.684654 -0.713119 -0.475441 3 6 0 -1.827315 -1.414922 -0.111203 4 6 0 -2.956706 -0.697582 0.314482 5 6 0 -2.956732 0.697423 0.314688 6 6 0 -1.827360 1.414927 -0.110771 7 6 0 0.680729 1.303520 -0.632363 8 6 0 0.680763 -1.303283 -0.632839 9 1 0 -1.835162 -2.502904 -0.110168 10 1 0 -3.834891 -1.241007 0.661845 11 1 0 -3.834939 1.240715 0.662204 12 1 0 -1.835238 2.502907 -0.109406 13 1 0 0.956126 1.483336 -1.687078 14 1 0 0.956142 -1.482706 -1.687625 15 1 0 0.785200 -2.289962 -0.149431 16 1 0 0.785133 2.290026 -0.148596 17 16 0 1.641902 -0.000009 0.137443 18 8 0 3.010257 0.000140 -0.316557 19 8 0 1.387108 -0.000320 1.560569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426385 0.000000 3 C 2.442809 1.389559 0.000000 4 C 2.788590 2.405503 1.404033 0.000000 5 C 2.405500 2.788597 2.432893 1.395005 0.000000 6 C 1.389558 2.442814 2.829849 2.432891 1.404032 7 C 1.495801 2.440436 3.735214 4.258152 3.807280 8 C 2.440438 1.495805 2.564181 3.807292 4.258169 9 H 3.435204 2.158801 1.088010 2.167343 3.417677 10 H 3.877620 3.390587 2.158289 1.089578 2.156199 11 H 3.390586 3.877628 3.417765 2.156200 1.089578 12 H 2.158801 3.435208 3.917838 3.417675 2.167343 13 H 2.180337 2.997439 4.316345 4.906415 4.464884 14 H 2.997421 2.180336 3.199584 4.464889 4.906405 15 H 3.359470 2.180180 2.755429 4.093012 4.810606 16 H 2.180178 3.359461 4.533533 4.810572 4.092990 17 S 2.509394 2.509385 3.754900 4.654584 4.654596 18 O 3.766462 3.766477 5.044471 6.040669 6.040665 19 O 2.990964 2.990922 3.889530 4.572486 4.572528 6 7 8 9 10 6 C 0.000000 7 C 2.564173 0.000000 8 C 3.735225 2.606804 0.000000 9 H 3.917838 4.592522 2.835869 0.000000 10 H 3.417762 5.342323 4.698001 2.487429 0.000000 11 H 2.158289 4.697989 5.342343 4.313971 2.481722 12 H 1.088010 2.835860 4.592530 5.005811 4.313970 13 H 3.199566 1.104808 2.992072 5.115471 5.991105 14 H 4.316322 2.992071 1.104807 3.364603 5.341575 15 H 4.533560 3.627292 1.103687 2.629293 4.806632 16 H 2.755422 1.103687 3.627293 5.462563 5.871084 17 S 3.754922 1.793222 1.793223 4.291359 5.640065 18 O 5.044454 2.687980 2.688028 5.457647 7.025224 19 O 3.889615 2.647248 2.647202 4.408777 5.442085 11 12 13 14 15 11 H 0.000000 12 H 2.487431 0.000000 13 H 5.341563 3.364564 0.000000 14 H 5.991091 5.115437 2.966043 0.000000 15 H 5.871125 5.462590 4.078156 1.745544 0.000000 16 H 4.806611 2.629296 1.745542 4.078157 4.579987 17 S 5.640085 4.291390 2.449384 2.449394 2.461731 18 O 7.025219 5.457617 2.880565 2.880634 3.197402 19 O 5.442151 4.408909 3.596414 3.596382 2.920420 16 17 18 19 16 H 0.000000 17 S 2.461733 0.000000 18 O 3.197337 1.441704 0.000000 19 O 2.920496 1.445755 2.481575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182748 0.7439718 0.6674380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7317374249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868712579617E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088308 0.000014245 0.002003855 2 6 -0.000088366 -0.000014726 0.002003467 3 6 -0.000665767 0.000052658 0.000144349 4 6 -0.001645877 -0.000004390 -0.002471593 5 6 -0.001645830 0.000004604 -0.002471212 6 6 -0.000665756 -0.000052914 0.000145199 7 6 -0.000229391 0.000435909 0.002244768 8 6 -0.000229469 -0.000436264 0.002244132 9 1 -0.000050659 0.000004671 0.000027235 10 1 -0.000185766 0.000007586 -0.000392799 11 1 -0.000185763 -0.000007527 -0.000392744 12 1 -0.000050664 -0.000004699 0.000027369 13 1 -0.000088692 0.000195084 0.000220297 14 1 -0.000088666 -0.000195058 0.000220155 15 1 -0.000026315 0.000041364 0.000318871 16 1 -0.000026320 -0.000041494 0.000318966 17 16 0.002174857 0.000000251 -0.000532382 18 8 -0.000116928 -0.000001237 -0.003879489 19 8 0.003903682 0.000001938 0.000221557 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903682 RMS 0.001134160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004117824 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.32442 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685108 0.713260 -0.466520 2 6 0 -0.685088 -0.713115 -0.466757 3 6 0 -1.830302 -1.414801 -0.110707 4 6 0 -2.964036 -0.697536 0.303597 5 6 0 -2.964061 0.697378 0.303804 6 6 0 -1.830347 1.414805 -0.110271 7 6 0 0.679601 1.305227 -0.622519 8 6 0 0.679635 -1.304992 -0.622998 9 1 0 -1.837909 -2.502797 -0.108906 10 1 0 -3.845748 -1.241041 0.641752 11 1 0 -3.845796 1.240752 0.642113 12 1 0 -1.837986 2.502799 -0.108137 13 1 0 0.951742 1.493174 -1.676703 14 1 0 0.951759 -1.492543 -1.677255 15 1 0 0.783789 -2.288566 -0.132781 16 1 0 0.783722 2.288624 -0.131941 17 16 0 1.645464 -0.000009 0.136735 18 8 0 3.009858 0.000137 -0.329420 19 8 0 1.400656 -0.000314 1.561598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426375 0.000000 3 C 2.442687 1.389479 0.000000 4 C 2.788716 2.405679 1.404090 0.000000 5 C 2.405676 2.788722 2.432802 1.394913 0.000000 6 C 1.389478 2.442691 2.829606 2.432800 1.404089 7 C 1.495724 2.441381 3.736324 4.259676 3.808390 8 C 2.441383 1.495727 2.564037 3.808401 4.259691 9 H 3.435093 2.158707 1.088024 2.167323 3.417552 10 H 3.877784 3.390763 2.158335 1.089571 2.156165 11 H 3.390761 3.877791 3.417735 2.156166 1.089571 12 H 2.158707 3.435096 3.917609 3.417551 2.167323 13 H 2.179928 3.001815 4.318383 4.904499 4.459733 14 H 3.001797 2.179927 3.193741 4.459738 4.904487 15 H 3.358571 2.179721 2.756342 4.094874 4.811740 16 H 2.179719 3.358562 4.533093 4.811707 4.094853 17 S 2.510823 2.510815 3.760826 4.664962 4.664974 18 O 3.765649 3.765662 5.047478 6.047715 6.047713 19 O 2.995473 2.995435 3.903392 4.595565 4.595604 6 7 8 9 10 6 C 0.000000 7 C 2.564029 0.000000 8 C 3.736334 2.610219 0.000000 9 H 3.917609 4.593768 2.834971 0.000000 10 H 3.417733 5.344217 4.699232 2.487354 0.000000 11 H 2.158335 4.699221 5.344235 4.313907 2.481793 12 H 1.088024 2.834963 4.593776 5.005596 4.313906 13 H 3.193724 1.104847 3.002344 5.119368 5.988913 14 H 4.318359 3.002341 1.104846 3.355977 5.334522 15 H 4.533119 3.628504 1.103892 2.630545 4.809347 16 H 2.756336 1.103892 3.628504 5.461794 5.872745 17 S 3.760847 1.792484 1.792484 4.296298 5.652310 18 O 5.047465 2.686869 2.686910 5.460234 7.034418 19 O 3.903471 2.644753 2.644714 4.420555 5.469029 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 5.334510 3.355939 0.000000 14 H 5.988899 5.119333 2.985717 0.000000 15 H 5.872784 5.461821 4.088210 1.745642 0.000000 16 H 4.809328 2.630550 1.745640 4.088209 4.577189 17 S 5.652329 4.296328 2.449368 2.449376 2.460206 18 O 7.034415 5.460209 2.877529 2.877590 3.198782 19 O 5.469090 4.420677 3.594248 3.594221 2.913338 16 17 18 19 16 H 0.000000 17 S 2.460208 0.000000 18 O 3.198727 1.441830 0.000000 19 O 2.913402 1.445740 2.483039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236906 0.7420317 0.6652177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6358992387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874556526976E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-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 6 -0.000143369 0.000009136 0.001869985 2 6 -0.000143421 -0.000009572 0.001869646 3 6 -0.000686839 0.000052693 0.000090372 4 6 -0.001582834 -0.000006035 -0.002373981 5 6 -0.001582772 0.000006279 -0.002373582 6 6 -0.000686820 -0.000052898 0.000091196 7 6 -0.000252318 0.000347954 0.002120798 8 6 -0.000252394 -0.000348339 0.002120361 9 1 -0.000053317 0.000004643 0.000020361 10 1 -0.000175587 0.000007063 -0.000374119 11 1 -0.000175583 -0.000007002 -0.000374059 12 1 -0.000053322 -0.000004665 0.000020489 13 1 -0.000082760 0.000167515 0.000204439 14 1 -0.000082736 -0.000167512 0.000204331 15 1 -0.000026491 0.000037996 0.000290966 16 1 -0.000026490 -0.000038108 0.000291028 17 16 0.002082249 0.000000232 -0.000317207 18 8 -0.000180359 -0.000001025 -0.003719796 19 8 0.004105163 0.000001645 0.000338772 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105163 RMS 0.001104942 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 71 Maximum DWI gradient std dev = 0.003815729 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.56868 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685766 0.713237 -0.458118 2 6 0 -0.685746 -0.713093 -0.458356 3 6 0 -1.833455 -1.414673 -0.110428 4 6 0 -2.971296 -0.697498 0.292792 5 6 0 -2.971321 0.697341 0.293001 6 6 0 -1.833500 1.414676 -0.109988 7 6 0 0.678356 1.306662 -0.612859 8 6 0 0.678389 -1.306429 -0.613339 9 1 0 -1.840865 -2.502682 -0.107973 10 1 0 -3.856347 -1.241081 0.621959 11 1 0 -3.856394 1.240794 0.622324 12 1 0 -1.840941 2.502684 -0.107197 13 1 0 0.947479 1.502045 -1.666537 14 1 0 0.947497 -1.501414 -1.667094 15 1 0 0.782310 -2.287130 -0.116952 16 1 0 0.782244 2.287183 -0.116109 17 16 0 1.648977 -0.000008 0.136318 18 8 0 3.009231 0.000133 -0.342197 19 8 0 1.415171 -0.000308 1.562998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426330 0.000000 3 C 2.442556 1.389426 0.000000 4 C 2.788850 2.405869 1.404140 0.000000 5 C 2.405867 2.788855 2.432714 1.394838 0.000000 6 C 1.389426 2.442561 2.829350 2.432712 1.404139 7 C 1.495635 2.442142 3.737285 4.261081 3.809461 8 C 2.442143 1.495638 2.563981 3.809471 4.261095 9 H 3.434966 2.158633 1.088037 2.167297 3.417435 10 H 3.877952 3.390953 2.158383 1.089564 2.156146 11 H 3.390952 3.877958 3.417706 2.156146 1.089564 12 H 2.158633 3.434969 3.917366 3.417434 2.167298 13 H 2.179446 3.005655 4.319990 4.902423 4.454698 14 H 3.005636 2.179445 3.188171 4.454702 4.902411 15 H 3.357655 2.179298 2.757436 4.096874 4.812990 16 H 2.179295 3.357646 4.532732 4.812959 4.096855 17 S 2.512588 2.512580 3.766895 4.675243 4.675254 18 O 3.764965 3.764976 5.050446 6.054470 6.054468 19 O 3.001332 3.001298 3.918463 4.619588 4.619624 6 7 8 9 10 6 C 0.000000 7 C 2.563974 0.000000 8 C 3.737294 2.613091 0.000000 9 H 3.917366 4.594832 2.834265 0.000000 10 H 3.417704 5.345961 4.700433 2.487289 0.000000 11 H 2.158383 4.700423 5.345977 4.313851 2.481875 12 H 1.088037 2.834258 4.594839 5.005366 4.313850 13 H 3.188154 1.104916 3.011505 5.122677 5.986543 14 H 4.319966 3.011501 1.104915 3.347889 5.327707 15 H 4.532757 3.629335 1.104072 2.632031 4.812209 16 H 2.757430 1.104072 3.629335 5.461096 5.874514 17 S 3.766915 1.791860 1.791860 4.301401 5.664337 18 O 5.050435 2.685751 2.685786 5.462818 7.043180 19 O 3.918536 2.642995 2.642961 4.433485 5.496724 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 5.327695 3.347851 0.000000 14 H 5.986528 5.122642 3.003458 0.000000 15 H 5.874552 5.461123 4.097114 1.745732 0.000000 16 H 4.812190 2.632037 1.745730 4.097112 4.574314 17 S 5.664355 4.301430 2.449193 2.449201 2.458899 18 O 7.043178 5.462798 2.874097 2.874151 3.200233 19 O 5.496782 4.433598 3.592450 3.592427 2.907284 16 17 18 19 16 H 0.000000 17 S 2.458901 0.000000 18 O 3.200186 1.441966 0.000000 19 O 2.907338 1.445711 2.484108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287313 0.7400014 0.6630023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5327394807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880217703224E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180146 0.000005291 0.001758551 2 6 -0.000180195 -0.000005705 0.001758256 3 6 -0.000694253 0.000052075 0.000043226 4 6 -0.001515105 -0.000007243 -0.002284120 5 6 -0.001515031 0.000007524 -0.002283712 6 6 -0.000694221 -0.000052239 0.000044021 7 6 -0.000266157 0.000288421 0.002029658 8 6 -0.000266227 -0.000288845 0.002029369 9 1 -0.000054800 0.000004543 0.000013932 10 1 -0.000165743 0.000006589 -0.000357064 11 1 -0.000165737 -0.000006525 -0.000357001 12 1 -0.000054802 -0.000004561 0.000014056 13 1 -0.000077473 0.000148766 0.000193601 14 1 -0.000077451 -0.000148781 0.000193518 15 1 -0.000026935 0.000035958 0.000271459 16 1 -0.000026929 -0.000036057 0.000271495 17 16 0.001990477 0.000000204 -0.000161164 18 8 -0.000243096 -0.000000820 -0.003586394 19 8 0.004213824 0.000001406 0.000408313 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213824 RMS 0.001077873 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003631862 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81296 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686587 0.713200 -0.449955 2 6 0 -0.686567 -0.713058 -0.450194 3 6 0 -1.836718 -1.414542 -0.110345 4 6 0 -2.978442 -0.697467 0.282075 5 6 0 -2.978467 0.697312 0.282286 6 6 0 -1.836762 1.414543 -0.109902 7 6 0 0.677024 1.307913 -0.603295 8 6 0 0.677057 -1.307682 -0.603777 9 1 0 -1.843970 -2.502562 -0.107355 10 1 0 -3.866656 -1.241123 0.602466 11 1 0 -3.866702 1.240840 0.602834 12 1 0 -1.844046 2.502563 -0.106572 13 1 0 0.943345 1.510282 -1.656461 14 1 0 0.943364 -1.509652 -1.657022 15 1 0 0.780757 -2.285652 -0.101627 16 1 0 0.780691 2.285700 -0.100782 17 16 0 1.652432 -0.000008 0.136121 18 8 0 3.008369 0.000131 -0.354913 19 8 0 1.430384 -0.000304 1.564640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426258 0.000000 3 C 2.442421 1.389397 0.000000 4 C 2.788987 2.406066 1.404181 0.000000 5 C 2.406064 2.788992 2.432627 1.394779 0.000000 6 C 1.389397 2.442424 2.829085 2.432625 1.404180 7 C 1.495537 2.442774 3.738135 4.262377 3.810473 8 C 2.442775 1.495539 2.563973 3.810482 4.262390 9 H 3.434827 2.158575 1.088049 2.167268 3.417323 10 H 3.878119 3.391152 2.158431 1.089558 2.156137 11 H 3.391151 3.878124 3.417677 2.156137 1.089558 12 H 2.158575 3.434829 3.917113 3.417322 2.167269 13 H 2.178916 3.009141 4.321321 4.900254 4.449749 14 H 3.009123 2.178915 3.182783 4.449753 4.900241 15 H 3.356716 2.178897 2.758638 4.098919 4.814273 16 H 2.178894 3.356707 4.532406 4.814244 4.098901 17 S 2.514589 2.514582 3.773038 4.685375 4.685386 18 O 3.764333 3.764342 5.053314 6.060883 6.060882 19 O 3.008196 3.008165 3.934412 4.644217 4.644251 6 7 8 9 10 6 C 0.000000 7 C 2.563967 0.000000 8 C 3.738143 2.615595 0.000000 9 H 3.917113 4.595768 2.833682 0.000000 10 H 3.417675 5.347567 4.701572 2.487234 0.000000 11 H 2.158431 4.701563 5.347581 4.313801 2.481963 12 H 1.088049 2.833676 4.595774 5.005125 4.313800 13 H 3.182767 1.105006 3.019929 5.125600 5.984070 14 H 4.321296 3.019925 1.105005 3.340145 5.321060 15 H 4.532430 3.629895 1.104234 2.633681 4.815105 16 H 2.758633 1.104234 3.629895 5.460434 5.876297 17 S 3.773057 1.791316 1.791317 4.306609 5.676105 18 O 5.053305 2.684615 2.684646 5.465341 7.051472 19 O 3.934479 2.641766 2.641736 4.447275 5.524857 11 12 13 14 15 11 H 0.000000 12 H 2.487236 0.000000 13 H 5.321050 3.340109 0.000000 14 H 5.984053 5.125565 3.019934 0.000000 15 H 5.876333 5.460460 4.105248 1.745815 0.000000 16 H 4.815088 2.633687 1.745813 4.105245 4.571352 17 S 5.676122 4.306637 2.448904 2.448910 2.457745 18 O 7.051472 5.465325 2.870350 2.870396 3.201752 19 O 5.524910 4.447379 3.590901 3.590881 2.901944 16 17 18 19 16 H 0.000000 17 S 2.457746 0.000000 18 O 3.201712 1.442110 0.000000 19 O 2.901990 1.445674 2.484899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334530 0.7379241 0.6608076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4251045261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885714797505E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.29D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204085 0.000002426 0.001663549 2 6 -0.000204131 -0.000002834 0.001663288 3 6 -0.000691716 0.000051233 0.000003331 4 6 -0.001445653 -0.000008186 -0.002201113 5 6 -0.001445569 0.000008504 -0.002200704 6 6 -0.000691666 -0.000051362 0.000004089 7 6 -0.000273522 0.000248397 0.001960541 8 6 -0.000273588 -0.000248863 0.001960362 9 1 -0.000055330 0.000004430 0.000008283 10 1 -0.000156286 0.000006177 -0.000341530 11 1 -0.000156279 -0.000006110 -0.000341466 12 1 -0.000055330 -0.000004445 0.000008400 13 1 -0.000072704 0.000136056 0.000186182 14 1 -0.000072684 -0.000136086 0.000186117 15 1 -0.000027489 0.000034868 0.000257676 16 1 -0.000027480 -0.000034958 0.000257692 17 16 0.001901046 0.000000177 -0.000048436 18 8 -0.000303654 -0.000000633 -0.003470422 19 8 0.004256120 0.000001210 0.000444161 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256120 RMS 0.001051428 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003530252 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.05726 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687526 0.713152 -0.441992 2 6 0 -0.687506 -0.713012 -0.442233 3 6 0 -1.840048 -1.414407 -0.110437 4 6 0 -2.985450 -0.697443 0.271443 5 6 0 -2.985475 0.697289 0.271656 6 6 0 -1.840092 1.414408 -0.109990 7 6 0 0.675630 1.309042 -0.593763 8 6 0 0.675663 -1.308813 -0.594245 9 1 0 -1.847178 -2.502439 -0.107023 10 1 0 -3.876665 -1.241168 0.583250 11 1 0 -3.876710 1.240888 0.583622 12 1 0 -1.847254 2.502439 -0.106234 13 1 0 0.939339 1.518131 -1.646382 14 1 0 0.939359 -1.517503 -1.646946 15 1 0 0.779127 -2.284124 -0.086573 16 1 0 0.779061 2.284166 -0.085727 17 16 0 1.655821 -0.000008 0.136092 18 8 0 3.007269 0.000129 -0.367594 19 8 0 1.446098 -0.000299 1.566428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426164 0.000000 3 C 2.442282 1.389386 0.000000 4 C 2.789126 2.406267 1.404214 0.000000 5 C 2.406266 2.789130 2.432541 1.394731 0.000000 6 C 1.389386 2.442285 2.828815 2.432540 1.404213 7 C 1.495431 2.443318 3.738905 4.263575 3.811415 8 C 2.443319 1.495432 2.563986 3.811422 4.263586 9 H 3.434679 2.158530 1.088061 2.167236 3.417217 10 H 3.878284 3.391356 2.158476 1.089552 2.156136 11 H 3.391355 3.878289 3.417645 2.156136 1.089552 12 H 2.158530 3.434681 3.916854 3.417217 2.167236 13 H 2.178356 3.012408 4.322487 4.898039 4.444864 14 H 3.012389 2.178355 3.177514 4.444867 4.898026 15 H 3.355749 2.178508 2.759901 4.100948 4.815535 16 H 2.178506 3.355740 4.532084 4.815507 4.100931 17 S 2.516754 2.516747 3.779206 4.695331 4.695341 18 O 3.763701 3.763709 5.056038 6.066932 6.066931 19 O 3.015811 3.015783 3.950992 4.669220 4.669251 6 7 8 9 10 6 C 0.000000 7 C 2.563981 0.000000 8 C 3.738912 2.617855 0.000000 9 H 3.916854 4.596614 2.833170 0.000000 10 H 3.417644 5.349048 4.702633 2.487187 0.000000 11 H 2.158477 4.702625 5.349061 4.313755 2.482055 12 H 1.088061 2.833166 4.596619 5.004877 4.313755 13 H 3.177498 1.105110 3.027892 5.128282 5.981545 14 H 4.322463 3.027887 1.105109 3.332604 5.314529 15 H 4.532107 3.630260 1.104385 2.635442 4.817968 16 H 2.759897 1.104385 3.630259 5.459778 5.878035 17 S 3.779224 1.790830 1.790830 4.311875 5.687602 18 O 5.056032 2.683458 2.683484 5.467760 7.059282 19 O 3.951053 2.640913 2.640888 4.461705 5.553215 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 5.314519 3.332570 0.000000 14 H 5.981528 5.128249 3.035633 0.000000 15 H 5.878068 5.459802 4.112884 1.745895 0.000000 16 H 4.817952 2.635450 1.745893 4.112881 4.568290 17 S 5.687619 4.311901 2.448531 2.448537 2.456696 18 O 7.059283 5.467747 2.866351 2.866392 3.203342 19 O 5.553265 4.461801 3.589511 3.589494 2.897088 16 17 18 19 16 H 0.000000 17 S 2.456698 0.000000 18 O 3.203309 1.442260 0.000000 19 O 2.897126 1.445630 2.485497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4379027 0.7358293 0.6586432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3150021647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891058198652E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219036 0.000000323 0.001580826 2 6 -0.000219081 -0.000000732 0.001580595 3 6 -0.000682034 0.000050328 -0.000029727 4 6 -0.001376338 -0.000008923 -0.002124029 5 6 -0.001376245 0.000009277 -0.002123625 6 6 -0.000681968 -0.000050430 -0.000029007 7 6 -0.000276358 0.000221479 0.001905767 8 6 -0.000276418 -0.000221983 0.001905668 9 1 -0.000055124 0.000004319 0.000003509 10 1 -0.000147234 0.000005829 -0.000327341 11 1 -0.000147225 -0.000005759 -0.000327277 12 1 -0.000055120 -0.000004331 0.000003621 13 1 -0.000068384 0.000127404 0.000181015 14 1 -0.000068365 -0.000127447 0.000180964 15 1 -0.000028034 0.000034419 0.000247693 16 1 -0.000028023 -0.000034505 0.000247694 17 16 0.001814471 0.000000153 0.000032813 18 8 -0.000361156 -0.000000468 -0.003365663 19 8 0.004251674 0.000001046 0.000456502 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251674 RMS 0.001025031 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003485076 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30157 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688551 0.713095 -0.434196 2 6 0 -0.688532 -0.712957 -0.434438 3 6 0 -1.843414 -1.414269 -0.110681 4 6 0 -2.992308 -0.697423 0.260885 5 6 0 -2.992332 0.697271 0.261100 6 6 0 -1.843458 1.414270 -0.110230 7 6 0 0.674191 1.310093 -0.584215 8 6 0 0.674224 -1.309867 -0.584697 9 1 0 -1.850452 -2.502312 -0.106943 10 1 0 -3.886376 -1.241213 0.564279 11 1 0 -3.886420 1.240937 0.564655 12 1 0 -1.850528 2.502312 -0.106147 13 1 0 0.935456 1.525763 -1.636236 14 1 0 0.935477 -1.525138 -1.636803 15 1 0 0.777420 -2.282538 -0.071625 16 1 0 0.777355 2.282575 -0.070779 17 16 0 1.659142 -0.000008 0.136190 18 8 0 3.005930 0.000127 -0.380253 19 8 0 1.462176 -0.000296 1.568291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426052 0.000000 3 C 2.442141 1.389392 0.000000 4 C 2.789264 2.406470 1.404239 0.000000 5 C 2.406469 2.789267 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828540 2.432454 1.404238 7 C 1.495319 2.443804 3.739615 4.264684 3.812283 8 C 2.443805 1.495320 2.564000 3.812290 4.264694 9 H 3.434523 2.158495 1.088072 2.167200 3.417116 10 H 3.878447 3.391562 2.158520 1.089546 2.156143 11 H 3.391561 3.878451 3.417612 2.156143 1.089546 12 H 2.158495 3.434525 3.916590 3.417115 2.167200 13 H 2.177781 3.015547 4.323567 4.895810 4.440023 14 H 3.015529 2.177780 3.172314 4.440026 4.895797 15 H 3.354750 2.178126 2.761194 4.102926 4.816742 16 H 2.178124 3.354741 4.531742 4.816716 4.102911 17 S 2.519032 2.519025 3.785365 4.705096 4.705105 18 O 3.763034 3.763041 5.058590 6.072602 6.072602 19 O 3.023989 3.023964 3.968022 4.694436 4.694464 6 7 8 9 10 6 C 0.000000 7 C 2.563996 0.000000 8 C 3.739621 2.619959 0.000000 9 H 3.916590 4.597395 2.832696 0.000000 10 H 3.417611 5.350417 4.703608 2.487146 0.000000 11 H 2.158520 4.703601 5.350429 4.313714 2.482149 12 H 1.088072 2.832692 4.597400 5.004624 4.313713 13 H 3.172300 1.105225 3.035585 5.130830 5.979003 14 H 4.323543 3.035579 1.105224 3.325168 5.308073 15 H 4.531764 3.630482 1.104528 2.637283 4.820760 16 H 2.761191 1.104528 3.630481 5.459105 5.879691 17 S 3.785382 1.790384 1.790384 4.317163 5.698826 18 O 5.058585 2.682278 2.682300 5.470041 7.066608 19 O 3.968079 2.640326 2.640304 4.476606 5.581659 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308064 3.325135 0.000000 14 H 5.978987 5.130797 3.050901 0.000000 15 H 5.879723 5.459129 4.120212 1.745972 0.000000 16 H 4.820746 2.637291 1.745971 4.120208 4.565113 17 S 5.698841 4.317188 2.448100 2.448105 2.455721 18 O 7.066609 5.470032 2.862154 2.862189 3.205007 19 O 5.581705 4.476695 3.588215 3.588200 2.892550 16 17 18 19 16 H 0.000000 17 S 2.455722 0.000000 18 O 3.204979 1.442412 0.000000 19 O 2.892582 1.445583 2.485961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421182 0.7337370 0.6565152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2038346352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896254120089E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227713 -0.000001189 0.001507471 2 6 -0.000227757 0.000000775 0.001507269 3 6 -0.000667330 0.000049415 -0.000056697 4 6 -0.001308265 -0.000009502 -0.002051977 5 6 -0.001308169 0.000009887 -0.002051583 6 6 -0.000667250 -0.000049494 -0.000056015 7 6 -0.000276037 0.000203233 0.001860055 8 6 -0.000276091 -0.000203770 0.001860018 9 1 -0.000054365 0.000004216 -0.000000422 10 1 -0.000138595 0.000005540 -0.000314314 11 1 -0.000138586 -0.000005467 -0.000314251 12 1 -0.000054359 -0.000004225 -0.000000317 13 1 -0.000064457 0.000121415 0.000177294 14 1 -0.000064439 -0.000121467 0.000177252 15 1 -0.000028505 0.000034402 0.000240162 16 1 -0.000028494 -0.000034484 0.000240153 17 16 0.001730951 0.000000129 0.000091211 18 8 -0.000415162 -0.000000324 -0.003267917 19 8 0.004214623 0.000000908 0.000452609 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214623 RMS 0.000998536 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003480727 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54587 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689640 0.713031 -0.426540 2 6 0 -0.689621 -0.712896 -0.426783 3 6 0 -1.846794 -1.414130 -0.111056 4 6 0 -2.999009 -0.697408 0.250391 5 6 0 -2.999033 0.697259 0.250608 6 6 0 -1.846837 1.414131 -0.110602 7 6 0 0.672720 1.311096 -0.574621 8 6 0 0.672752 -1.310873 -0.575103 9 1 0 -1.853763 -2.502184 -0.107080 10 1 0 -3.895796 -1.241258 0.545520 11 1 0 -3.895840 1.240986 0.545900 12 1 0 -1.853838 2.502183 -0.106277 13 1 0 0.931689 1.533298 -1.625977 14 1 0 0.931711 -1.532676 -1.626546 15 1 0 0.775642 -2.280888 -0.056671 16 1 0 0.775577 2.280921 -0.055826 17 16 0 1.662397 -0.000007 0.136385 18 8 0 3.004354 0.000126 -0.392903 19 8 0 1.478519 -0.000292 1.570178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425927 0.000000 3 C 2.441998 1.389412 0.000000 4 C 2.789402 2.406674 1.404256 0.000000 5 C 2.406673 2.789405 2.432369 1.394667 0.000000 6 C 1.389411 2.442000 2.828261 2.432368 1.404255 7 C 1.495203 2.444252 3.740281 4.265715 3.813078 8 C 2.444253 1.495204 2.564004 3.813084 4.265723 9 H 3.434362 2.158469 1.088083 2.167161 3.417018 10 H 3.878606 3.391770 2.158561 1.089541 2.156155 11 H 3.391769 3.878609 3.417576 2.156155 1.089541 12 H 2.158469 3.434364 3.916322 3.417018 2.167162 13 H 2.177199 3.018625 4.324615 4.893587 4.435212 14 H 3.018608 2.177197 3.167153 4.435215 4.893574 15 H 3.353715 2.177746 2.762498 4.104837 4.817878 16 H 2.177744 3.353707 4.531367 4.817854 4.104823 17 S 2.521385 2.521379 3.791489 4.714665 4.714674 18 O 3.762307 3.762313 5.060948 6.077890 6.077890 19 O 3.032594 3.032571 3.985372 4.719753 4.719779 6 7 8 9 10 6 C 0.000000 7 C 2.564000 0.000000 8 C 3.740286 2.621969 0.000000 9 H 3.916322 4.598131 2.832233 0.000000 10 H 3.417575 5.351688 4.704495 2.487111 0.000000 11 H 2.158561 4.704489 5.351698 4.313674 2.482244 12 H 1.088083 2.832230 4.598135 5.004366 4.313674 13 H 3.167139 1.105346 3.043139 5.133313 5.976468 14 H 4.324591 3.043134 1.105346 3.317769 5.301662 15 H 4.531387 3.630594 1.104666 2.639182 4.823463 16 H 2.762496 1.104666 3.630593 5.458401 5.881249 17 S 3.791505 1.789967 1.789966 4.322446 5.709781 18 O 5.060945 2.681078 2.681097 5.472161 7.073453 19 O 3.985424 2.639926 2.639907 4.491854 5.610096 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.301654 3.317738 0.000000 14 H 5.976452 5.133282 3.065974 0.000000 15 H 5.881278 5.458424 4.127359 1.746049 0.000000 16 H 4.823451 2.639190 1.746048 4.127355 4.561809 17 S 5.709795 4.322469 2.447627 2.447631 2.454796 18 O 7.073455 5.472154 2.857802 2.857832 3.206748 19 O 5.610138 4.491935 3.586967 3.586954 2.888215 16 17 18 19 16 H 0.000000 17 S 2.454796 0.000000 18 O 3.206725 1.442565 0.000000 19 O 2.888243 1.445536 2.486334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461289 0.7316610 0.6544269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0925770716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901306688924E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232002 -0.000002261 0.001441401 2 6 -0.000232044 0.000001840 0.001441224 3 6 -0.000649199 0.000048508 -0.000078416 4 6 -0.001242072 -0.000009975 -0.001984172 5 6 -0.001241973 0.000010388 -0.001983793 6 6 -0.000649107 -0.000048569 -0.000077771 7 6 -0.000273522 0.000190628 0.001819861 8 6 -0.000273569 -0.000191191 0.001819866 9 1 -0.000053204 0.000004121 -0.000003601 10 1 -0.000130366 0.000005301 -0.000302276 11 1 -0.000130356 -0.000005226 -0.000302213 12 1 -0.000053195 -0.000004128 -0.000003502 13 1 -0.000060876 0.000117129 0.000174472 14 1 -0.000060859 -0.000117189 0.000174438 15 1 -0.000028868 0.000034672 0.000234162 16 1 -0.000028856 -0.000034751 0.000234143 17 16 0.001650532 0.000000109 0.000133014 18 8 -0.000465461 -0.000000201 -0.003174457 19 8 0.004154995 0.000000792 0.000437619 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154995 RMS 0.000971971 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003507578 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79018 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690775 0.712962 -0.419003 2 6 0 -0.690756 -0.712829 -0.419247 3 6 0 -1.850170 -1.413990 -0.111545 4 6 0 -3.005552 -0.697397 0.239949 5 6 0 -3.005576 0.697250 0.240168 6 6 0 -1.850213 1.413990 -0.111087 7 6 0 0.671224 1.312072 -0.564960 8 6 0 0.671256 -1.311852 -0.565442 9 1 0 -1.857087 -2.502054 -0.107401 10 1 0 -3.904936 -1.241303 0.526942 11 1 0 -3.904979 1.241036 0.527326 12 1 0 -1.857162 2.502052 -0.106592 13 1 0 0.928030 1.540814 -1.615577 14 1 0 0.928053 -1.540196 -1.616148 15 1 0 0.773795 -2.279169 -0.041638 16 1 0 0.773732 2.279196 -0.040795 17 16 0 1.665583 -0.000007 0.136654 18 8 0 3.002542 0.000126 -0.405547 19 8 0 1.495056 -0.000290 1.572049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425791 0.000000 3 C 2.441855 1.389442 0.000000 4 C 2.789539 2.406878 1.404265 0.000000 5 C 2.406877 2.789541 2.432282 1.394647 0.000000 6 C 1.389442 2.441856 2.827980 2.432281 1.404265 7 C 1.495083 2.444676 3.740912 4.266676 3.813802 8 C 2.444677 1.495084 2.563990 3.813808 4.266683 9 H 3.434197 2.158449 1.088093 2.167120 3.416924 10 H 3.878763 3.391978 2.158599 1.089537 2.156172 11 H 3.391978 3.878765 3.417537 2.156172 1.089537 12 H 2.158449 3.434198 3.916051 3.416924 2.167120 13 H 2.176616 3.021685 4.325665 4.891384 4.430422 14 H 3.021668 2.176614 3.162006 4.430424 4.891370 15 H 3.352643 2.177365 2.763805 4.106673 4.818934 16 H 2.177363 3.352635 4.530948 4.818912 4.106660 17 S 2.523787 2.523782 3.797561 4.724037 4.724046 18 O 3.761502 3.761507 5.063099 6.082795 6.082795 19 O 3.041524 3.041503 4.002945 4.745094 4.745118 6 7 8 9 10 6 C 0.000000 7 C 2.563987 0.000000 8 C 3.740917 2.623923 0.000000 9 H 3.916052 4.598833 2.831767 0.000000 10 H 3.417536 5.352869 4.705296 2.487080 0.000000 11 H 2.158599 4.705291 5.352878 4.313636 2.482339 12 H 1.088093 2.831764 4.598837 5.004106 4.313636 13 H 3.161994 1.105472 3.050643 5.135782 5.973954 14 H 4.325643 3.050637 1.105472 3.310362 5.295277 15 H 4.530967 3.630619 1.104801 2.641126 4.826073 16 H 2.763803 1.104801 3.630617 5.457654 5.882701 17 S 3.797576 1.789571 1.789570 4.327702 5.720475 18 O 5.063096 2.679861 2.679878 5.474101 7.079826 19 O 4.002993 2.639658 2.639642 4.507354 5.638464 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 5.295269 3.310333 0.000000 14 H 5.973938 5.135752 3.081010 0.000000 15 H 5.882728 5.457676 4.134409 1.746126 0.000000 16 H 4.826062 2.641135 1.746125 4.134405 4.558365 17 S 5.720488 4.327725 2.447127 2.447130 2.453905 18 O 7.079827 5.474096 2.853330 2.853357 3.208570 19 O 5.638503 4.507428 3.585733 3.585722 2.884006 16 17 18 19 16 H 0.000000 17 S 2.453906 0.000000 18 O 3.208551 1.442719 0.000000 19 O 2.884030 1.445489 2.486644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499580 0.7296101 0.6523805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9819054607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906218982721E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233235 -0.000002976 0.001381101 2 6 -0.000233279 0.000002553 0.001380943 3 6 -0.000628770 0.000047608 -0.000095712 4 6 -0.001178114 -0.000010348 -0.001919929 5 6 -0.001178013 0.000010782 -0.001919563 6 6 -0.000628672 -0.000047654 -0.000095111 7 6 -0.000269488 0.000181621 0.001782858 8 6 -0.000269529 -0.000182204 0.001782895 9 1 -0.000051758 0.000004033 -0.000006135 10 1 -0.000122533 0.000005103 -0.000291073 11 1 -0.000122522 -0.000005026 -0.000291013 12 1 -0.000051747 -0.000004037 -0.000006043 13 1 -0.000057602 0.000113901 0.000172184 14 1 -0.000057586 -0.000113966 0.000172155 15 1 -0.000029108 0.000035126 0.000229074 16 1 -0.000029096 -0.000035203 0.000229049 17 16 0.001573197 0.000000092 0.000162736 18 8 -0.000511989 -0.000000098 -0.003083574 19 8 0.004079843 0.000000693 0.000415157 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079843 RMS 0.000945418 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003557203 at pt 36 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03449 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691944 0.712889 -0.411566 2 6 0 -0.691925 -0.712758 -0.411810 3 6 0 -1.853529 -1.413849 -0.112130 4 6 0 -3.011937 -0.697389 0.229551 5 6 0 -3.011960 0.697244 0.229772 6 6 0 -1.853571 1.413849 -0.111670 7 6 0 0.669710 1.313033 -0.555219 8 6 0 0.669742 -1.312816 -0.555702 9 1 0 -1.860409 -2.501922 -0.107878 10 1 0 -3.913806 -1.241348 0.508519 11 1 0 -3.913848 1.241085 0.508907 12 1 0 -1.860483 2.501921 -0.107064 13 1 0 0.924470 1.548363 -1.605016 14 1 0 0.924495 -1.547748 -1.605588 15 1 0 0.771886 -2.277374 -0.026480 16 1 0 0.771824 2.277397 -0.025638 17 16 0 1.668703 -0.000007 0.136982 18 8 0 3.000496 0.000125 -0.418187 19 8 0 1.511736 -0.000287 1.573877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425646 0.000000 3 C 2.441711 1.389483 0.000000 4 C 2.789675 2.407081 1.404268 0.000000 5 C 2.407081 2.789677 2.432195 1.394633 0.000000 6 C 1.389483 2.441713 2.827697 2.432194 1.404268 7 C 1.494961 2.445085 3.741517 4.267574 3.814460 8 C 2.445085 1.494962 2.563954 3.814464 4.267580 9 H 3.434028 2.158435 1.088104 2.167075 3.416832 10 H 3.878917 3.392187 2.158634 1.089532 2.156192 11 H 3.392186 3.878919 3.417495 2.156192 1.089532 12 H 2.158435 3.434029 3.915779 3.416832 2.167075 13 H 2.176036 3.024754 4.326741 4.889207 4.425645 14 H 3.024738 2.176035 3.156860 4.425646 4.889194 15 H 3.351531 2.176982 2.765108 4.108434 4.819908 16 H 2.176980 3.351524 4.530480 4.819888 4.108423 17 S 2.526218 2.526213 3.803568 4.733214 4.733221 18 O 3.760610 3.760614 5.065033 6.087319 6.087319 19 O 3.050706 3.050687 4.020671 4.770408 4.770430 6 7 8 9 10 6 C 0.000000 7 C 2.563952 0.000000 8 C 3.741521 2.625849 0.000000 9 H 3.915779 4.599511 2.831286 0.000000 10 H 3.417495 5.353972 4.706015 2.487052 0.000000 11 H 2.158634 4.706011 5.353980 4.313599 2.482434 12 H 1.088104 2.831285 4.599514 5.003843 4.313599 13 H 3.156848 1.105602 3.058152 5.138267 5.971468 14 H 4.326719 3.058146 1.105601 3.302919 5.288902 15 H 4.530498 3.630569 1.104935 2.643110 4.828590 16 H 2.765107 1.104935 3.630567 5.456858 5.884047 17 S 3.803582 1.789191 1.789191 4.332917 5.730914 18 O 5.065031 2.678632 2.678646 5.475850 7.085733 19 O 4.020714 2.639483 2.639469 4.523035 5.666721 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288895 3.302892 0.000000 14 H 5.971452 5.138239 3.096111 0.000000 15 H 5.884072 5.456878 4.141415 1.746203 0.000000 16 H 4.828581 2.643119 1.746203 4.141411 4.554771 17 S 5.730926 4.332938 2.446608 2.446610 2.453040 18 O 7.085735 5.475846 2.848769 2.848793 3.210474 19 O 5.666757 4.523104 3.584489 3.584479 2.879870 16 17 18 19 16 H 0.000000 17 S 2.453040 0.000000 18 O 3.210458 1.442873 0.000000 19 O 2.879890 1.445444 2.486911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536237 0.7275903 0.6503768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8722869073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910993541693E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232334 -0.000003424 0.001325434 2 6 -0.000232376 0.000002997 0.001325294 3 6 -0.000606893 0.000046716 -0.000109330 4 6 -0.001116542 -0.000010645 -0.001858682 5 6 -0.001116443 0.000011096 -0.001858334 6 6 -0.000606791 -0.000046747 -0.000108770 7 6 -0.000264400 0.000174855 0.001747555 8 6 -0.000264436 -0.000175453 0.001747614 9 1 -0.000050116 0.000003949 -0.000008129 10 1 -0.000115077 0.000004939 -0.000280573 11 1 -0.000115067 -0.000004861 -0.000280516 12 1 -0.000050104 -0.000003952 -0.000008043 13 1 -0.000054599 0.000111301 0.000170195 14 1 -0.000054584 -0.000111370 0.000170169 15 1 -0.000029225 0.000035696 0.000224497 16 1 -0.000029214 -0.000035771 0.000224468 17 16 0.001498879 0.000000078 0.000183628 18 8 -0.000554785 -0.000000012 -0.002994241 19 8 0.003994108 0.000000609 0.000387763 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994108 RMS 0.000918965 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003629184 at pt 36 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.27881 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693138 0.712812 -0.404215 2 6 0 -0.693120 -0.712683 -0.404461 3 6 0 -1.856863 -1.413706 -0.112800 4 6 0 -3.018166 -0.697384 0.219189 5 6 0 -3.018188 0.697241 0.219412 6 6 0 -1.856904 1.413706 -0.112336 7 6 0 0.668182 1.313988 -0.545393 8 6 0 0.668214 -1.313775 -0.545875 9 1 0 -1.863715 -2.501790 -0.108488 10 1 0 -3.922414 -1.241392 0.490227 11 1 0 -3.922455 1.241135 0.490619 12 1 0 -1.863788 2.501788 -0.107668 13 1 0 0.921002 1.555976 -1.594283 14 1 0 0.921028 -1.555366 -1.594857 15 1 0 0.769920 -2.275502 -0.011168 16 1 0 0.769858 2.275519 -0.010328 17 16 0 1.671758 -0.000007 0.137355 18 8 0 2.998220 0.000126 -0.430821 19 8 0 1.528524 -0.000284 1.575642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425495 0.000000 3 C 2.441568 1.389531 0.000000 4 C 2.789810 2.407284 1.404265 0.000000 5 C 2.407283 2.789812 2.432107 1.394625 0.000000 6 C 1.389531 2.441570 2.827413 2.432106 1.404265 7 C 1.494837 2.445486 3.742099 4.268415 3.815054 8 C 2.445486 1.494838 2.563894 3.815057 4.268421 9 H 3.433856 2.158425 1.088114 2.167028 3.416743 10 H 3.879068 3.392395 2.158666 1.089528 2.156216 11 H 3.392395 3.879069 3.417451 2.156216 1.089528 12 H 2.158425 3.433857 3.915504 3.416743 2.167029 13 H 2.175462 3.027851 4.327856 4.887061 4.420875 14 H 3.027836 2.175461 3.151704 4.420876 4.887048 15 H 3.350380 2.176595 2.766407 4.110124 4.820803 16 H 2.176594 3.350372 4.529961 4.820784 4.110114 17 S 2.528664 2.528659 3.809500 4.742196 4.742203 18 O 3.759621 3.759625 5.066743 6.091464 6.091465 19 O 3.060085 3.060068 4.038494 4.795654 4.795674 6 7 8 9 10 6 C 0.000000 7 C 2.563892 0.000000 8 C 3.742103 2.627763 0.000000 9 H 3.915504 4.600169 2.830787 0.000000 10 H 3.417450 5.355003 4.706657 2.487028 0.000000 11 H 2.158666 4.706653 5.355010 4.313563 2.482527 12 H 1.088114 2.830785 4.600172 5.003579 4.313563 13 H 3.151693 1.105733 3.065703 5.140789 5.969015 14 H 4.327836 3.065697 1.105733 3.295422 5.282527 15 H 4.529978 3.630452 1.105067 2.645130 4.831023 16 H 2.766407 1.105068 3.630451 5.456008 5.885291 17 S 3.809512 1.788824 1.788824 4.338079 5.741108 18 O 5.066742 2.677393 2.677405 5.477398 7.091183 19 O 4.038534 2.639373 2.639360 4.538844 5.694840 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282521 3.295397 0.000000 14 H 5.969000 5.140762 3.111343 0.000000 15 H 5.885313 5.456027 4.148410 1.746281 0.000000 16 H 4.831015 2.645140 1.746281 4.148405 4.551021 17 S 5.741119 4.338098 2.446076 2.446079 2.452192 18 O 7.091185 5.477396 2.844143 2.844163 3.212461 19 O 5.694872 4.538907 3.583218 3.583210 2.875771 16 17 18 19 16 H 0.000000 17 S 2.452193 0.000000 18 O 3.212448 1.443027 0.000000 19 O 2.875788 1.445401 2.487147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571406 0.7256055 0.6484164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7640433999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915632623786E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229934 -0.000003666 0.001273542 2 6 -0.000229972 0.000003239 0.001273418 3 6 -0.000584175 0.000045828 -0.000119920 4 6 -0.001057394 -0.000010885 -0.001799960 5 6 -0.001057298 0.000011349 -0.001799630 6 6 -0.000584071 -0.000045849 -0.000119400 7 6 -0.000258591 0.000169443 0.001713031 8 6 -0.000258622 -0.000170049 0.001713104 9 1 -0.000048346 0.000003869 -0.000009678 10 1 -0.000107979 0.000004803 -0.000270664 11 1 -0.000107969 -0.000004724 -0.000270610 12 1 -0.000048333 -0.000003872 -0.000009598 13 1 -0.000051833 0.000109051 0.000168349 14 1 -0.000051818 -0.000109123 0.000168327 15 1 -0.000029227 0.000036334 0.000220173 16 1 -0.000029216 -0.000036407 0.000220141 17 16 0.001427481 0.000000063 0.000198026 18 8 -0.000593946 0.000000059 -0.002905882 19 8 0.003901243 0.000000536 0.000357234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901243 RMS 0.000892688 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003718459 at pt 36 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52312 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694352 0.712732 -0.396940 2 6 0 -0.694334 -0.712606 -0.397186 3 6 0 -1.860163 -1.413564 -0.113543 4 6 0 -3.024241 -0.697381 0.208856 5 6 0 -3.024262 0.697241 0.209081 6 6 0 -1.860203 1.413564 -0.113076 7 6 0 0.666645 1.314942 -0.535478 8 6 0 0.666677 -1.314732 -0.535959 9 1 0 -1.866995 -2.501658 -0.109210 10 1 0 -3.930771 -1.241436 0.472048 11 1 0 -3.930811 1.241183 0.472443 12 1 0 -1.867066 2.501656 -0.108385 13 1 0 0.917619 1.563674 -1.583372 14 1 0 0.917646 -1.563069 -1.583948 15 1 0 0.767903 -2.273547 0.004313 16 1 0 0.767841 2.273559 0.005151 17 16 0 1.674748 -0.000007 0.137765 18 8 0 2.995716 0.000126 -0.443447 19 8 0 1.545391 -0.000282 1.577325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425337 0.000000 3 C 2.441426 1.389587 0.000000 4 C 2.789944 2.407485 1.404257 0.000000 5 C 2.407485 2.789946 2.432018 1.394622 0.000000 6 C 1.389587 2.441427 2.827128 2.432018 1.404257 7 C 1.494712 2.445881 3.742663 4.269205 3.815589 8 C 2.445882 1.494712 2.563810 3.815592 4.269210 9 H 3.433683 2.158419 1.088124 2.166979 3.416655 10 H 3.879217 3.392603 2.158695 1.089524 2.156242 11 H 3.392603 3.879218 3.417404 2.156242 1.089524 12 H 2.158419 3.433684 3.915229 3.416655 2.166979 13 H 2.174897 3.030986 4.329020 4.884948 4.416110 14 H 3.030972 2.174895 3.146532 4.416111 4.884936 15 H 3.349187 2.176206 2.767704 4.111750 4.821621 16 H 2.176205 3.349180 4.529389 4.821604 4.111741 17 S 2.531114 2.531110 3.815349 4.750987 4.750993 18 O 3.758533 3.758536 5.068226 6.095235 6.095236 19 O 3.069619 3.069604 4.056377 4.820808 4.820826 6 7 8 9 10 6 C 0.000000 7 C 2.563808 0.000000 8 C 3.742666 2.629674 0.000000 9 H 3.915229 4.600812 2.830265 0.000000 10 H 3.417403 5.355970 4.707226 2.487005 0.000000 11 H 2.158695 4.707223 5.355976 4.313527 2.482619 12 H 1.088124 2.830264 4.600814 5.003314 4.313527 13 H 3.146522 1.105865 3.073316 5.143360 5.966597 14 H 4.329001 3.073311 1.105865 3.287860 5.276146 15 H 4.529404 3.630273 1.105200 2.647188 4.833380 16 H 2.767704 1.105200 3.630271 5.455101 5.886437 17 S 3.815361 1.788468 1.788467 4.343178 5.751064 18 O 5.068225 2.676150 2.676160 5.478740 7.096184 19 O 4.056414 2.639308 2.639297 4.554740 5.722801 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276140 3.287837 0.000000 14 H 5.966583 5.143335 3.126743 0.000000 15 H 5.886458 5.455119 4.155409 1.746361 0.000000 16 H 4.833373 2.647198 1.746360 4.155405 4.547105 17 S 5.751074 4.343196 2.445538 2.445540 2.451359 18 O 7.096186 5.478738 2.839471 2.839489 3.214534 19 O 5.722831 4.554797 3.581908 3.581901 2.871687 16 17 18 19 16 H 0.000000 17 S 2.451360 0.000000 18 O 3.214524 1.443179 0.000000 19 O 2.871701 1.445361 2.487361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605200 0.7236581 0.6464993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6573960601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920138334681E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226469 -0.000003761 0.001224761 2 6 -0.000226506 0.000003338 0.001224654 3 6 -0.000561062 0.000044948 -0.000128028 4 6 -0.001000631 -0.000011092 -0.001743382 5 6 -0.001000537 0.000011564 -0.001743072 6 6 -0.000560960 -0.000044960 -0.000127546 7 6 -0.000252292 0.000164808 0.001678732 8 6 -0.000252316 -0.000165419 0.001678814 9 1 -0.000046499 0.000003793 -0.000010865 10 1 -0.000101216 0.000004688 -0.000261254 11 1 -0.000101206 -0.000004608 -0.000261202 12 1 -0.000046485 -0.000003794 -0.000010791 13 1 -0.000049272 0.000106975 0.000166552 14 1 -0.000049259 -0.000107049 0.000166532 15 1 -0.000029125 0.000037005 0.000215944 16 1 -0.000029114 -0.000037077 0.000215909 17 16 0.001358896 0.000000052 0.000207610 18 8 -0.000629611 0.000000116 -0.002818207 19 8 0.003803663 0.000000473 0.000324841 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803663 RMS 0.000866649 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003823195 at pt 36 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.76743 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695580 0.712650 -0.389731 2 6 0 -0.695562 -0.712526 -0.389977 3 6 0 -1.863424 -1.413421 -0.114350 4 6 0 -3.030163 -0.697380 0.198547 5 6 0 -3.030184 0.697243 0.198774 6 6 0 -1.863464 1.413421 -0.113880 7 6 0 0.665100 1.315897 -0.525471 8 6 0 0.665132 -1.315692 -0.525952 9 1 0 -1.870240 -2.501525 -0.110028 10 1 0 -3.938884 -1.241479 0.453965 11 1 0 -3.938923 1.241231 0.454364 12 1 0 -1.870311 2.501523 -0.109197 13 1 0 0.914315 1.571467 -1.572280 14 1 0 0.914342 -1.570867 -1.572858 15 1 0 0.765838 -2.271507 0.019973 16 1 0 0.765777 2.271513 0.020808 17 16 0 1.677674 -0.000007 0.138204 18 8 0 2.992987 0.000127 -0.456062 19 8 0 1.562319 -0.000280 1.578917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425176 0.000000 3 C 2.441285 1.389650 0.000000 4 C 2.790077 2.407686 1.404243 0.000000 5 C 2.407686 2.790078 2.431929 1.394624 0.000000 6 C 1.389650 2.441285 2.826842 2.431929 1.404243 7 C 1.494585 2.446275 3.743212 4.269949 3.816070 8 C 2.446275 1.494586 2.563701 3.816073 4.269953 9 H 3.433508 2.158416 1.088134 2.166928 3.416570 10 H 3.879363 3.392811 2.158722 1.089521 2.156270 11 H 3.392811 3.879364 3.417354 2.156270 1.089520 12 H 2.158416 3.433509 3.914954 3.416570 2.166928 13 H 2.174339 3.034167 4.330237 4.882868 4.411346 14 H 3.034154 2.174338 3.141340 4.411346 4.882857 15 H 3.347953 2.175815 2.769002 4.113318 4.822367 16 H 2.175813 3.347946 4.528764 4.822352 4.113310 17 S 2.533561 2.533556 3.821112 4.759590 4.759596 18 O 3.757341 3.757344 5.069478 6.098636 6.098636 19 O 3.079277 3.079263 4.074289 4.845849 4.845866 6 7 8 9 10 6 C 0.000000 7 C 2.563700 0.000000 8 C 3.743215 2.631589 0.000000 9 H 3.914954 4.601441 2.829718 0.000000 10 H 3.417354 5.356878 4.707728 2.486984 0.000000 11 H 2.158722 4.707725 5.356883 4.313492 2.482710 12 H 1.088134 2.829718 4.601444 5.003048 4.313492 13 H 3.141331 1.105998 3.081003 5.145988 5.964216 14 H 4.330219 3.080998 1.105998 3.280228 5.269754 15 H 4.528778 3.630031 1.105331 2.649286 4.835671 16 H 2.769002 1.105332 3.630029 5.454136 5.887493 17 S 3.821123 1.788120 1.788120 4.348208 5.760788 18 O 5.069477 2.674906 2.674915 5.479870 7.100743 19 O 4.074322 2.639275 2.639266 4.570691 5.750593 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269749 3.280206 0.000000 14 H 5.964202 5.145965 3.142335 0.000000 15 H 5.887512 5.454152 4.162423 1.746442 0.000000 16 H 4.835664 2.649295 1.746441 4.162419 4.543019 17 S 5.760797 4.348224 2.444996 2.444997 2.450538 18 O 7.100745 5.479869 2.834772 2.834787 3.216694 19 O 5.750620 4.570743 3.580550 3.580545 2.867605 16 17 18 19 16 H 0.000000 17 S 2.450538 0.000000 18 O 3.216685 1.443329 0.000000 19 O 2.867617 1.445324 2.487558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637714 0.7217496 0.6446252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5524965245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924512696181E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222299 -0.000003668 0.001178587 2 6 -0.000222334 0.000003249 0.001178488 3 6 -0.000537769 0.000044073 -0.000134131 4 6 -0.000946229 -0.000011193 -0.001688636 5 6 -0.000946142 0.000011669 -0.001688345 6 6 -0.000537669 -0.000044077 -0.000133687 7 6 -0.000245654 0.000160592 0.001644350 8 6 -0.000245675 -0.000161202 0.001644437 9 1 -0.000044609 0.000003718 -0.000011756 10 1 -0.000094767 0.000004590 -0.000252263 11 1 -0.000094758 -0.000004511 -0.000252215 12 1 -0.000044596 -0.000003719 -0.000011688 13 1 -0.000046893 0.000104964 0.000164748 14 1 -0.000046880 -0.000105038 0.000164729 15 1 -0.000028930 0.000037687 0.000211715 16 1 -0.000028920 -0.000037757 0.000211679 17 16 0.001292996 0.000000043 0.000213620 18 8 -0.000661937 0.000000160 -0.002731109 19 8 0.003703063 0.000000419 0.000291475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703063 RMS 0.000840893 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003941687 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01174 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696819 0.712566 -0.382580 2 6 0 -0.696801 -0.712445 -0.382827 3 6 0 -1.866642 -1.413278 -0.115212 4 6 0 -3.035935 -0.697381 0.188258 5 6 0 -3.035956 0.697247 0.188486 6 6 0 -1.866682 1.413278 -0.114740 7 6 0 0.663550 1.316856 -0.515374 8 6 0 0.663582 -1.316654 -0.515854 9 1 0 -1.873446 -2.501393 -0.110927 10 1 0 -3.946759 -1.241521 0.435966 11 1 0 -3.946797 1.241279 0.436368 12 1 0 -1.873515 2.501391 -0.110091 13 1 0 0.911083 1.579361 -1.561006 14 1 0 0.911111 -1.578766 -1.561585 15 1 0 0.763730 -2.269378 0.035813 16 1 0 0.763670 2.269379 0.036645 17 16 0 1.680538 -0.000006 0.138666 18 8 0 2.990034 0.000127 -0.468661 19 8 0 1.579291 -0.000279 1.580406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425010 0.000000 3 C 2.441144 1.389717 0.000000 4 C 2.790210 2.407886 1.404225 0.000000 5 C 2.407885 2.790210 2.431840 1.394629 0.000000 6 C 1.389717 2.441145 2.826557 2.431840 1.404225 7 C 1.494458 2.446668 3.743746 4.270649 3.816501 8 C 2.446668 1.494459 2.563568 3.816503 4.270652 9 H 3.433333 2.158416 1.088144 2.166875 3.416486 10 H 3.879508 3.393018 2.158746 1.089517 2.156300 11 H 3.393018 3.879509 3.417303 2.156300 1.089517 12 H 2.158416 3.433333 3.914678 3.416486 2.166876 13 H 2.173792 3.037395 4.331509 4.880823 4.406582 14 H 3.037383 2.173791 3.136127 4.406582 4.880812 15 H 3.346677 2.175420 2.770302 4.114835 4.823047 16 H 2.175419 3.346671 4.528087 4.823033 4.114828 17 S 2.535997 2.535993 3.826784 4.768008 4.768014 18 O 3.756044 3.756046 5.070498 6.101669 6.101670 19 O 3.089035 3.089022 4.092205 4.870764 4.870779 6 7 8 9 10 6 C 0.000000 7 C 2.563567 0.000000 8 C 3.743749 2.633510 0.000000 9 H 3.914678 4.602059 2.829148 0.000000 10 H 3.417302 5.357732 4.708168 2.486965 0.000000 11 H 2.158746 4.708166 5.357736 4.313456 2.482800 12 H 1.088144 2.829148 4.602061 5.002783 4.313456 13 H 3.136119 1.106131 3.088770 5.148678 5.961870 14 H 4.331492 3.088766 1.106131 3.272523 5.263349 15 H 4.528100 3.629727 1.105463 2.651426 4.837904 16 H 2.770303 1.105463 3.629725 5.453111 5.888465 17 S 3.826794 1.787780 1.787780 4.353163 5.770287 18 O 5.070497 2.673665 2.673672 5.480786 7.104867 19 O 4.092235 2.639265 2.639256 4.586673 5.778205 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263345 3.272503 0.000000 14 H 5.961857 5.148656 3.158128 0.000000 15 H 5.888482 5.453126 4.169453 1.746524 0.000000 16 H 4.837899 2.651435 1.746524 4.169449 4.538757 17 S 5.770295 4.353178 2.444452 2.444454 2.449727 18 O 7.104869 5.480785 2.830059 2.830073 3.218940 19 O 5.778229 4.586720 3.579138 3.579133 2.863515 16 17 18 19 16 H 0.000000 17 S 2.449727 0.000000 18 O 3.218934 1.443478 0.000000 19 O 2.863525 1.445290 2.487744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4669025 0.7198808 0.6427938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4494485342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928757683528E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217568 -0.000003532 0.001134602 2 6 -0.000217601 0.000003121 0.001134515 3 6 -0.000514644 0.000043205 -0.000138575 4 6 -0.000894029 -0.000011315 -0.001635482 5 6 -0.000893947 0.000011793 -0.001635212 6 6 -0.000514550 -0.000043202 -0.000138168 7 6 -0.000238798 0.000156570 0.001609727 8 6 -0.000238816 -0.000157176 0.001609814 9 1 -0.000042705 0.000003646 -0.000012412 10 1 -0.000088614 0.000004506 -0.000243631 11 1 -0.000088606 -0.000004428 -0.000243587 12 1 -0.000042692 -0.000003645 -0.000012350 13 1 -0.000044669 0.000102952 0.000162902 14 1 -0.000044658 -0.000103026 0.000162885 15 1 -0.000028658 0.000038365 0.000207434 16 1 -0.000028647 -0.000038434 0.000207398 17 16 0.001229660 0.000000033 0.000216941 18 8 -0.000691092 0.000000196 -0.002644584 19 8 0.003600634 0.000000373 0.000257783 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600634 RMS 0.000815455 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004073613 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25605 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698066 0.712480 -0.375482 2 6 0 -0.698048 -0.712362 -0.375730 3 6 0 -1.869815 -1.413136 -0.116125 4 6 0 -3.041559 -0.697384 0.177985 5 6 0 -3.041579 0.697253 0.178215 6 6 0 -1.869854 1.413136 -0.115650 7 6 0 0.661996 1.317818 -0.505187 8 6 0 0.662027 -1.317620 -0.505667 9 1 0 -1.876607 -2.501260 -0.111896 10 1 0 -3.954403 -1.241562 0.418039 11 1 0 -3.954440 1.241326 0.418445 12 1 0 -1.876675 2.501258 -0.111056 13 1 0 0.907919 1.587358 -1.549549 14 1 0 0.907948 -1.586768 -1.550130 15 1 0 0.761584 -2.267158 0.051833 16 1 0 0.761524 2.267154 0.052663 17 16 0 1.683339 -0.000006 0.139148 18 8 0 2.986861 0.000128 -0.481240 19 8 0 1.596297 -0.000277 1.581784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424842 0.000000 3 C 2.441005 1.389790 0.000000 4 C 2.790341 2.408084 1.404203 0.000000 5 C 2.408083 2.790342 2.431750 1.394637 0.000000 6 C 1.389790 2.441006 2.826272 2.431750 1.404203 7 C 1.494331 2.447061 3.744268 4.271309 3.816884 8 C 2.447061 1.494331 2.563414 3.816886 4.271312 9 H 3.433157 2.158418 1.088154 2.166821 3.416403 10 H 3.879650 3.393224 2.158767 1.089514 2.156332 11 H 3.393224 3.879651 3.417249 2.156332 1.089514 12 H 2.158418 3.433157 3.914403 3.416403 2.166821 13 H 2.173254 3.040673 4.332836 4.878811 4.401817 14 H 3.040662 2.173253 3.130892 4.401817 4.878801 15 H 3.345358 2.175024 2.771610 4.116309 4.823666 16 H 2.175022 3.345353 4.527358 4.823653 4.116303 17 S 2.538419 2.538416 3.832363 4.776244 4.776249 18 O 3.754640 3.754642 5.071285 6.104339 6.104339 19 O 3.098873 3.098862 4.110109 4.895540 4.895554 6 7 8 9 10 6 C 0.000000 7 C 2.563413 0.000000 8 C 3.744270 2.635438 0.000000 9 H 3.914403 4.602667 2.828555 0.000000 10 H 3.417249 5.358536 4.708550 2.486947 0.000000 11 H 2.158767 4.708548 5.358540 4.313421 2.482888 12 H 1.088154 2.828555 4.602669 5.002518 4.313421 13 H 3.130885 1.106264 3.096619 5.151430 5.959561 14 H 4.332821 3.096614 1.106264 3.264745 5.256930 15 H 4.527370 3.629359 1.105595 2.653613 4.840091 16 H 2.771611 1.105595 3.629357 5.452026 5.889359 17 S 3.832371 1.787448 1.787448 4.358040 5.779565 18 O 5.071284 2.672429 2.672436 5.481486 7.108561 19 O 4.110136 2.639269 2.639262 4.602666 5.805631 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256926 3.264727 0.000000 14 H 5.959548 5.151410 3.174126 0.000000 15 H 5.889375 5.452040 4.176497 1.746608 0.000000 16 H 4.840086 2.653621 1.746607 4.176494 4.534312 17 S 5.779573 4.358054 2.443910 2.443911 2.448925 18 O 7.108563 5.481485 2.825346 2.825358 3.221276 19 O 5.805653 4.602708 3.577666 3.577662 2.859414 16 17 18 19 16 H 0.000000 17 S 2.448926 0.000000 18 O 3.221270 1.443624 0.000000 19 O 2.859423 1.445260 2.487919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699195 0.7180522 0.6410048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3483236049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932875246951E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.92D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-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 6 -0.000212451 -0.000003338 0.001092494 2 6 -0.000212480 0.000002935 0.001092417 3 6 -0.000491798 0.000042344 -0.000141683 4 6 -0.000843957 -0.000011439 -0.001583719 5 6 -0.000843883 0.000011915 -0.001583471 6 6 -0.000491710 -0.000042336 -0.000141311 7 6 -0.000231804 0.000152616 0.001574800 8 6 -0.000231819 -0.000153215 0.001574885 9 1 -0.000040806 0.000003575 -0.000012879 10 1 -0.000082740 0.000004434 -0.000235310 11 1 -0.000082733 -0.000004356 -0.000235268 12 1 -0.000040793 -0.000003574 -0.000012822 13 1 -0.000042584 0.000100902 0.000160998 14 1 -0.000042573 -0.000100976 0.000160982 15 1 -0.000028317 0.000039028 0.000203074 16 1 -0.000028308 -0.000039095 0.000203038 17 16 0.001168771 0.000000024 0.000218228 18 8 -0.000717237 0.000000222 -0.002558689 19 8 0.003497222 0.000000333 0.000224236 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497222 RMS 0.000790360 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004218098 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50036 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699319 0.712394 -0.368432 2 6 0 -0.699301 -0.712278 -0.368680 3 6 0 -1.872939 -1.412994 -0.117082 4 6 0 -3.047037 -0.697388 0.167726 5 6 0 -3.047057 0.697260 0.167957 6 6 0 -1.872977 1.412994 -0.116604 7 6 0 0.660438 1.318783 -0.494911 8 6 0 0.660470 -1.318589 -0.495390 9 1 0 -1.879720 -2.501128 -0.112926 10 1 0 -3.961821 -1.241603 0.400178 11 1 0 -3.961857 1.241372 0.400586 12 1 0 -1.879787 2.501126 -0.112082 13 1 0 0.904820 1.595456 -1.537909 14 1 0 0.904850 -1.594872 -1.538492 15 1 0 0.759401 -2.264845 0.068032 16 1 0 0.759343 2.264835 0.068859 17 16 0 1.686080 -0.000006 0.139646 18 8 0 2.983469 0.000130 -0.493796 19 8 0 1.613326 -0.000275 1.583047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424672 0.000000 3 C 2.440868 1.389867 0.000000 4 C 2.790471 2.408280 1.404177 0.000000 5 C 2.408280 2.790472 2.431660 1.394648 0.000000 6 C 1.389867 2.440868 2.825988 2.431660 1.404177 7 C 1.494204 2.447455 3.744778 4.271932 3.817225 8 C 2.447455 1.494204 2.563238 3.817226 4.271935 9 H 3.432981 2.158422 1.088163 2.166765 3.416322 10 H 3.879791 3.393429 2.158786 1.089510 2.156364 11 H 3.393429 3.879792 3.417194 2.156364 1.089510 12 H 2.158422 3.432981 3.914129 3.416322 2.166765 13 H 2.172725 3.044000 4.334220 4.876832 4.397051 14 H 3.043990 2.172724 3.125635 4.397052 4.876823 15 H 3.343998 2.174625 2.772929 4.117746 4.824228 16 H 2.174624 3.343992 4.526578 4.824216 4.117740 17 S 2.540824 2.540820 3.837845 4.784299 4.784304 18 O 3.753127 3.753129 5.071837 6.106647 6.106648 19 O 3.108777 3.108767 4.127984 4.920171 4.920183 6 7 8 9 10 6 C 0.000000 7 C 2.563237 0.000000 8 C 3.744780 2.637373 0.000000 9 H 3.914129 4.603264 2.827939 0.000000 10 H 3.417194 5.359295 4.708878 2.486930 0.000000 11 H 2.158786 4.708877 5.359298 4.313385 2.482974 12 H 1.088163 2.827939 4.603266 5.002254 4.313385 13 H 3.125628 1.106397 3.104547 5.154245 5.957287 14 H 4.334206 3.104543 1.106397 3.256895 5.250497 15 H 4.526589 3.628924 1.105727 2.655850 4.842239 16 H 2.772929 1.105727 3.628923 5.450881 5.890183 17 S 3.837853 1.787123 1.787123 4.362835 5.788628 18 O 5.071836 2.671202 2.671207 5.481967 7.111831 19 O 4.128008 2.639284 2.639278 4.618653 5.832866 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250493 3.256879 0.000000 14 H 5.957275 5.154227 3.190329 0.000000 15 H 5.890197 5.450894 4.183553 1.746693 0.000000 16 H 4.842235 2.655858 1.746693 4.183550 4.529680 17 S 5.788635 4.362848 2.443370 2.443371 2.448133 18 O 7.111832 5.481966 2.820642 2.820652 3.223699 19 O 5.832886 4.618691 3.576130 3.576126 2.855299 16 17 18 19 16 H 0.000000 17 S 2.448133 0.000000 18 O 3.223695 1.443768 0.000000 19 O 2.855306 1.445234 2.488085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728278 0.7162640 0.6392575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2491705089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936867324293E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207042 -0.000003125 0.001052010 2 6 -0.000207070 0.000002732 0.001051942 3 6 -0.000469360 0.000041490 -0.000143695 4 6 -0.000795910 -0.000011565 -0.001533199 5 6 -0.000795840 0.000012038 -0.001532968 6 6 -0.000469280 -0.000041478 -0.000143358 7 6 -0.000224732 0.000148661 0.001539560 8 6 -0.000224746 -0.000149249 0.001539643 9 1 -0.000038925 0.000003505 -0.000013193 10 1 -0.000077130 0.000004370 -0.000227256 11 1 -0.000077124 -0.000004294 -0.000227219 12 1 -0.000038913 -0.000003503 -0.000013142 13 1 -0.000040618 0.000098792 0.000159027 14 1 -0.000040608 -0.000098866 0.000159011 15 1 -0.000027920 0.000039669 0.000198625 16 1 -0.000027912 -0.000039734 0.000198589 17 16 0.001110217 0.000000020 0.000217967 18 8 -0.000740526 0.000000241 -0.002473514 19 8 0.003393438 0.000000297 0.000191171 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393438 RMS 0.000765627 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004374634 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74468 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700576 0.712307 -0.361426 2 6 0 -0.700558 -0.712193 -0.361675 3 6 0 -1.876012 -1.412852 -0.118079 4 6 0 -3.052370 -0.697393 0.157478 5 6 0 -3.052389 0.697269 0.157711 6 6 0 -1.876050 1.412852 -0.117600 7 6 0 0.658879 1.319752 -0.484548 8 6 0 0.658910 -1.319561 -0.485027 9 1 0 -1.882782 -2.500997 -0.114009 10 1 0 -3.969016 -1.241642 0.382374 11 1 0 -3.969052 1.241417 0.382786 12 1 0 -1.882848 2.500995 -0.113161 13 1 0 0.901781 1.603655 -1.526087 14 1 0 0.901812 -1.603077 -1.526672 15 1 0 0.757186 -2.262436 0.084406 16 1 0 0.757128 2.262420 0.085230 17 16 0 1.688760 -0.000006 0.140157 18 8 0 2.979859 0.000131 -0.506324 19 8 0 1.630371 -0.000274 1.584188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.440731 1.389947 0.000000 4 C 2.790600 2.408476 1.404148 0.000000 5 C 2.408476 2.790601 2.431570 1.394662 0.000000 6 C 1.389947 2.440732 2.825705 2.431570 1.404148 7 C 1.494077 2.447850 3.745277 4.272522 3.817525 8 C 2.447850 1.494077 2.563042 3.817526 4.272524 9 H 3.432804 2.158427 1.088173 2.166708 3.416243 10 H 3.879930 3.393633 2.158804 1.089507 2.156398 11 H 3.393633 3.879931 3.417137 2.156398 1.089507 12 H 2.158427 3.432805 3.913856 3.416243 2.166708 13 H 2.172207 3.047376 4.335659 4.874887 4.392286 14 H 3.047367 2.172206 3.120356 4.392286 4.874878 15 H 3.342593 2.174226 2.774261 4.119152 4.824737 16 H 2.174225 3.342588 4.525747 4.824727 4.119147 17 S 2.543206 2.543204 3.843230 4.792176 4.792180 18 O 3.751506 3.751507 5.072154 6.108597 6.108598 19 O 3.118734 3.118724 4.145819 4.944647 4.944658 6 7 8 9 10 6 C 0.000000 7 C 2.563042 0.000000 8 C 3.745278 2.639313 0.000000 9 H 3.913856 4.603853 2.827303 0.000000 10 H 3.417137 5.360010 4.709157 2.486914 0.000000 11 H 2.158804 4.709156 5.360013 4.313349 2.483059 12 H 1.088173 2.827303 4.603854 5.001992 4.313349 13 H 3.120350 1.106529 3.112554 5.157124 5.955049 14 H 4.335646 3.112550 1.106529 3.248975 5.244050 15 H 4.525758 3.628421 1.105859 2.658141 4.844357 16 H 2.774262 1.105859 3.628420 5.449675 5.890941 17 S 3.843237 1.786805 1.786804 4.367547 5.797478 18 O 5.072154 2.669986 2.669990 5.482229 7.114679 19 O 4.145841 2.639305 2.639300 4.634623 5.859905 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244046 3.248960 0.000000 14 H 5.955038 5.157107 3.206732 0.000000 15 H 5.890954 5.449687 4.190615 1.746780 0.000000 16 H 4.844354 2.658149 1.746780 4.190612 4.524856 17 S 5.797485 4.367558 2.442834 2.442834 2.447350 18 O 7.114680 5.482228 2.815958 2.815967 3.226212 19 O 5.859923 4.634658 3.574527 3.574524 2.851171 16 17 18 19 16 H 0.000000 17 S 2.447351 0.000000 18 O 3.226209 1.443910 0.000000 19 O 2.851177 1.445211 2.488244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756318 0.7145161 0.6375517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1520230754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940735848676E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201487 -0.000002774 0.001012974 2 6 -0.000201513 0.000002393 0.001012912 3 6 -0.000447261 0.000040644 -0.000144850 4 6 -0.000749869 -0.000011581 -0.001483775 5 6 -0.000749807 0.000012046 -0.001483565 6 6 -0.000447185 -0.000040626 -0.000144545 7 6 -0.000217621 0.000144650 0.001504030 8 6 -0.000217630 -0.000145228 0.001504108 9 1 -0.000037072 0.000003436 -0.000013388 10 1 -0.000071770 0.000004312 -0.000219442 11 1 -0.000071764 -0.000004238 -0.000219407 12 1 -0.000037062 -0.000003434 -0.000013341 13 1 -0.000038757 0.000096621 0.000156989 14 1 -0.000038749 -0.000096693 0.000156974 15 1 -0.000027478 0.000040283 0.000194085 16 1 -0.000027469 -0.000040347 0.000194050 17 16 0.001053892 0.000000012 0.000216511 18 8 -0.000761116 0.000000255 -0.002389148 19 8 0.003289718 0.000000267 0.000158827 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289718 RMS 0.000741268 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004543456 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.98899 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701835 0.712219 -0.354461 2 6 0 -0.701818 -0.712108 -0.354710 3 6 0 -1.879033 -1.412712 -0.119114 4 6 0 -3.057559 -0.697400 0.147241 5 6 0 -3.057578 0.697279 0.147476 6 6 0 -1.879070 1.412712 -0.118632 7 6 0 0.657319 1.320722 -0.474099 8 6 0 0.657350 -1.320536 -0.474577 9 1 0 -1.885791 -2.500866 -0.115139 10 1 0 -3.975994 -1.241681 0.364624 11 1 0 -3.976028 1.241461 0.365038 12 1 0 -1.885856 2.500864 -0.114287 13 1 0 0.898800 1.611952 -1.514084 14 1 0 0.898832 -1.611380 -1.514670 15 1 0 0.754941 -2.259928 0.100951 16 1 0 0.754883 2.259906 0.101773 17 16 0 1.691379 -0.000006 0.140680 18 8 0 2.976034 0.000132 -0.518821 19 8 0 1.647427 -0.000273 1.585203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424327 0.000000 3 C 2.440597 1.390031 0.000000 4 C 2.790729 2.408670 1.404115 0.000000 5 C 2.408669 2.790729 2.431480 1.394679 0.000000 6 C 1.390031 2.440597 2.825423 2.431480 1.404115 7 C 1.493951 2.448245 3.745765 4.273078 3.817787 8 C 2.448245 1.493951 2.562828 3.817788 4.273080 9 H 3.432629 2.158435 1.088182 2.166650 3.416165 10 H 3.880067 3.393835 2.158819 1.089504 2.156433 11 H 3.393835 3.880068 3.417078 2.156433 1.089504 12 H 2.158435 3.432629 3.913585 3.416165 2.166650 13 H 2.171700 3.050800 4.337153 4.872976 4.387521 14 H 3.050792 2.171699 3.115057 4.387521 4.872967 15 H 3.341146 2.173826 2.775612 4.120533 4.825198 16 H 2.173825 3.341141 4.524868 4.825189 4.120529 17 S 2.545566 2.545563 3.848516 4.799877 4.799880 18 O 3.749774 3.749775 5.072235 6.110191 6.110191 19 O 3.128733 3.128725 4.163604 4.968965 4.968974 6 7 8 9 10 6 C 0.000000 7 C 2.562828 0.000000 8 C 3.745766 2.641258 0.000000 9 H 3.913585 4.604432 2.826648 0.000000 10 H 3.417078 5.360686 4.709390 2.486900 0.000000 11 H 2.158819 4.709389 5.360688 4.313314 2.483142 12 H 1.088182 2.826648 4.604433 5.001730 4.313314 13 H 3.115052 1.106660 3.120635 5.160065 5.952847 14 H 4.337141 3.120631 1.106660 3.240987 5.237590 15 H 4.524877 3.627846 1.105990 2.660490 4.846452 16 H 2.775613 1.105990 3.627845 5.448409 5.891638 17 S 3.848522 1.786493 1.786493 4.372172 5.806120 18 O 5.072235 2.668782 2.668786 5.482270 7.117111 19 O 4.163623 2.639330 2.639326 4.650565 5.886745 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237587 3.240973 0.000000 14 H 5.952837 5.160049 3.223332 0.000000 15 H 5.891650 5.448420 4.197677 1.746869 0.000000 16 H 4.846449 2.660497 1.746869 4.197674 4.519834 17 S 5.806125 4.372182 2.442301 2.442302 2.446577 18 O 7.117111 5.482270 2.811301 2.811308 3.228815 19 O 5.886761 4.650595 3.572855 3.572852 2.847029 16 17 18 19 16 H 0.000000 17 S 2.446578 0.000000 18 O 3.228812 1.444050 0.000000 19 O 2.847035 1.445191 2.488396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783352 0.7128087 0.6358870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0569052092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000329 0.000000 0.000228 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944482752846E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195772 -0.000002422 0.000975211 2 6 -0.000195795 0.000002053 0.000975156 3 6 -0.000425691 0.000039806 -0.000145271 4 6 -0.000705684 -0.000011616 -0.001435380 5 6 -0.000705628 0.000012074 -0.001435190 6 6 -0.000425623 -0.000039784 -0.000144997 7 6 -0.000210503 0.000140579 0.001468255 8 6 -0.000210511 -0.000141143 0.001468325 9 1 -0.000035256 0.000003368 -0.000013484 10 1 -0.000066648 0.000004260 -0.000211838 11 1 -0.000066643 -0.000004187 -0.000211807 12 1 -0.000035246 -0.000003366 -0.000013442 13 1 -0.000036991 0.000094379 0.000154886 14 1 -0.000036983 -0.000094449 0.000154870 15 1 -0.000026995 0.000040868 0.000189458 16 1 -0.000026988 -0.000040929 0.000189424 17 16 0.000999710 0.000000008 0.000214122 18 8 -0.000779143 0.000000264 -0.002305688 19 8 0.003186391 0.000000241 0.000127388 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186391 RMS 0.000717294 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004725038 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23330 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703095 0.712131 -0.347536 2 6 0 -0.703078 -0.712022 -0.347785 3 6 0 -1.882000 -1.412572 -0.120182 4 6 0 -3.062606 -0.697408 0.137014 5 6 0 -3.062625 0.697290 0.137249 6 6 0 -1.882036 1.412572 -0.119699 7 6 0 0.655758 1.321694 -0.463566 8 6 0 0.655789 -1.321512 -0.464043 9 1 0 -1.888744 -2.500736 -0.116311 10 1 0 -3.982756 -1.241718 0.346924 11 1 0 -3.982790 1.241505 0.347340 12 1 0 -1.888808 2.500734 -0.115456 13 1 0 0.895876 1.620345 -1.501900 14 1 0 0.895908 -1.619778 -1.502487 15 1 0 0.752667 -2.257319 0.117664 16 1 0 0.752610 2.257291 0.118483 17 16 0 1.693939 -0.000006 0.141213 18 8 0 2.971993 0.000134 -0.531283 19 8 0 1.664486 -0.000271 1.586088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424153 0.000000 3 C 2.440464 1.390118 0.000000 4 C 2.790856 2.408862 1.404079 0.000000 5 C 2.408862 2.790856 2.431391 1.394698 0.000000 6 C 1.390119 2.440465 2.825144 2.431391 1.404079 7 C 1.493825 2.448641 3.746243 4.273605 3.818014 8 C 2.448641 1.493825 2.562598 3.818015 4.273607 9 H 3.432453 2.158443 1.088192 2.166591 3.416088 10 H 3.880203 3.394037 2.158832 1.089501 2.156469 11 H 3.394037 3.880203 3.417019 2.156469 1.089501 12 H 2.158443 3.432454 3.913315 3.416088 2.166591 13 H 2.171202 3.054271 4.338700 4.871097 4.382758 14 H 3.054263 2.171201 3.109739 4.382757 4.871090 15 H 3.339654 2.173426 2.776984 4.121894 4.825614 16 H 2.173425 3.339650 4.523940 4.825605 4.121890 17 S 2.547899 2.547897 3.853701 4.807401 4.807404 18 O 3.747930 3.747931 5.072080 6.111430 6.111430 19 O 3.138767 3.138760 4.181329 4.993117 4.993126 6 7 8 9 10 6 C 0.000000 7 C 2.562597 0.000000 8 C 3.746244 2.643205 0.000000 9 H 3.913315 4.605002 2.825975 0.000000 10 H 3.417019 5.361324 4.709579 2.486886 0.000000 11 H 2.158832 4.709578 5.361326 4.313278 2.483223 12 H 1.088192 2.825975 4.605003 5.001470 4.313278 13 H 3.109734 1.106791 3.128787 5.163067 5.950681 14 H 4.338689 3.128783 1.106791 3.232933 5.231120 15 H 4.523948 3.627196 1.106121 2.662902 4.848530 16 H 2.776985 1.106121 3.627195 5.447082 5.892279 17 S 3.853707 1.786188 1.786188 4.376709 5.814554 18 O 5.072079 2.667593 2.667596 5.482090 7.119128 19 O 4.181347 2.639357 2.639353 4.666468 5.913380 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231117 3.232921 0.000000 14 H 5.950672 5.163053 3.240123 0.000000 15 H 5.892289 5.447092 4.204732 1.746959 0.000000 16 H 4.848527 2.662909 1.746959 4.204729 4.514610 17 S 5.814559 4.376718 2.441774 2.441775 2.445814 18 O 7.119129 5.482090 2.806679 2.806685 3.231507 19 O 5.913395 4.666496 3.571110 3.571108 2.842876 16 17 18 19 16 H 0.000000 17 S 2.445815 0.000000 18 O 3.231504 1.444186 0.000000 19 O 2.842881 1.445176 2.488541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809413 0.7111416 0.6342628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9638347353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948109971971E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189976 -0.000002020 0.000938610 2 6 -0.000189996 0.000001662 0.000938562 3 6 -0.000404611 0.000038973 -0.000145107 4 6 -0.000663319 -0.000011603 -0.001387929 5 6 -0.000663269 0.000012052 -0.001387755 6 6 -0.000404552 -0.000038948 -0.000144862 7 6 -0.000203401 0.000136447 0.001432268 8 6 -0.000203409 -0.000136997 0.001432332 9 1 -0.000033481 0.000003301 -0.000013504 10 1 -0.000061756 0.000004212 -0.000204429 11 1 -0.000061751 -0.000004141 -0.000204401 12 1 -0.000033472 -0.000003298 -0.000013465 13 1 -0.000035313 0.000092074 0.000152718 14 1 -0.000035306 -0.000092142 0.000152703 15 1 -0.000026482 0.000041420 0.000184750 16 1 -0.000026475 -0.000041481 0.000184717 17 16 0.000947577 0.000000003 0.000211047 18 8 -0.000794710 0.000000269 -0.002223241 19 8 0.003083702 0.000000217 0.000096985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083702 RMS 0.000693713 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004918797 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.47761 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704356 0.712042 -0.340647 2 6 0 -0.704339 -0.711936 -0.340896 3 6 0 -1.884912 -1.412433 -0.121283 4 6 0 -3.067511 -0.697417 0.126794 5 6 0 -3.067530 0.697302 0.127031 6 6 0 -1.884948 1.412433 -0.120798 7 6 0 0.654198 1.322666 -0.452950 8 6 0 0.654229 -1.322488 -0.453427 9 1 0 -1.891640 -2.500606 -0.117522 10 1 0 -3.989306 -1.241755 0.329269 11 1 0 -3.989339 1.241547 0.329689 12 1 0 -1.891703 2.500605 -0.116663 13 1 0 0.893005 1.628829 -1.489534 14 1 0 0.893038 -1.628268 -1.490124 15 1 0 0.750367 -2.254606 0.134540 16 1 0 0.750311 2.254573 0.135357 17 16 0 1.696440 -0.000006 0.141754 18 8 0 2.967739 0.000135 -0.543708 19 8 0 1.681546 -0.000270 1.586840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423979 0.000000 3 C 2.440333 1.390208 0.000000 4 C 2.790982 2.409052 1.404041 0.000000 5 C 2.409052 2.790982 2.431301 1.394719 0.000000 6 C 1.390208 2.440334 2.824866 2.431301 1.404041 7 C 1.493700 2.449037 3.746711 4.274103 3.818208 8 C 2.449037 1.493700 2.562351 3.818209 4.274104 9 H 3.432279 2.158453 1.088201 2.166531 3.416013 10 H 3.880337 3.394237 2.158843 1.089498 2.156505 11 H 3.394237 3.880337 3.416958 2.156505 1.089498 12 H 2.158453 3.432279 3.913047 3.416013 2.166531 13 H 2.170715 3.057787 4.340300 4.869253 4.377998 14 H 3.057780 2.170714 3.104403 4.377997 4.869247 15 H 3.338117 2.173025 2.778380 4.123239 4.825988 16 H 2.173025 3.338113 4.522963 4.825980 4.123235 17 S 2.550204 2.550202 3.858784 4.814752 4.814754 18 O 3.745975 3.745976 5.071687 6.112316 6.112316 19 O 3.148828 3.148822 4.198988 5.017100 5.017107 6 7 8 9 10 6 C 0.000000 7 C 2.562351 0.000000 8 C 3.746712 2.645153 0.000000 9 H 3.913047 4.605563 2.825286 0.000000 10 H 3.416958 5.361926 4.709729 2.486872 0.000000 11 H 2.158843 4.709728 5.361928 4.313242 2.483303 12 H 1.088201 2.825286 4.605564 5.001212 4.313242 13 H 3.104398 1.106920 3.137005 5.166130 5.948552 14 H 4.340291 3.137002 1.106920 3.224816 5.224641 15 H 4.522971 3.626468 1.106252 2.665380 4.850597 16 H 2.778381 1.106252 3.626467 5.445694 5.892867 17 S 3.858789 1.785890 1.785889 4.381157 5.822784 18 O 5.071687 2.666420 2.666423 5.481688 7.120735 19 O 4.199004 2.639384 2.639380 4.682327 5.939809 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 5.224638 3.224805 0.000000 14 H 5.948543 5.166118 3.257097 0.000000 15 H 5.892877 5.445703 4.211773 1.747052 0.000000 16 H 4.850595 2.665386 1.747051 4.211771 4.509180 17 S 5.822788 4.381165 2.441252 2.441253 2.445062 18 O 7.120735 5.481687 2.802098 2.802104 3.234288 19 O 5.939821 4.682351 3.569292 3.569290 2.838714 16 17 18 19 16 H 0.000000 17 S 2.445062 0.000000 18 O 3.234286 1.444320 0.000000 19 O 2.838718 1.445163 2.488680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834530 0.7095146 0.6326789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8728236261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951619444530E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184099 -0.000001612 0.000903067 2 6 -0.000184117 0.000001268 0.000903025 3 6 -0.000384108 0.000038148 -0.000144447 4 6 -0.000622680 -0.000011603 -0.001341383 5 6 -0.000622636 0.000012041 -0.001341226 6 6 -0.000384054 -0.000038121 -0.000144225 7 6 -0.000196330 0.000132241 0.001396132 8 6 -0.000196335 -0.000132774 0.001396188 9 1 -0.000031749 0.000003235 -0.000013457 10 1 -0.000057082 0.000004168 -0.000197194 11 1 -0.000057078 -0.000004099 -0.000197169 12 1 -0.000031742 -0.000003232 -0.000013424 13 1 -0.000033712 0.000089707 0.000150494 14 1 -0.000033706 -0.000089773 0.000150478 15 1 -0.000025942 0.000041939 0.000179968 16 1 -0.000025936 -0.000041999 0.000179937 17 16 0.000897425 -0.000000001 0.000207395 18 8 -0.000807961 0.000000271 -0.002141866 19 8 0.002981841 0.000000196 0.000067706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981841 RMS 0.000670529 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005127101 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72193 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705615 0.711954 -0.333794 2 6 0 -0.705598 -0.711850 -0.334043 3 6 0 -1.887767 -1.412295 -0.122413 4 6 0 -3.072276 -0.697426 0.116584 5 6 0 -3.072294 0.697315 0.116822 6 6 0 -1.887802 1.412296 -0.121927 7 6 0 0.652638 1.323637 -0.442253 8 6 0 0.652669 -1.323463 -0.442729 9 1 0 -1.894477 -2.500478 -0.118767 10 1 0 -3.995646 -1.241791 0.311660 11 1 0 -3.995679 1.241589 0.312082 12 1 0 -1.894540 2.500477 -0.117905 13 1 0 0.890187 1.637402 -1.476989 14 1 0 0.890221 -1.636847 -1.477580 15 1 0 0.748042 -2.251788 0.151576 16 1 0 0.747986 2.251749 0.152390 17 16 0 1.698881 -0.000006 0.142302 18 8 0 2.963272 0.000137 -0.556091 19 8 0 1.698600 -0.000269 1.587457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423804 0.000000 3 C 2.440205 1.390300 0.000000 4 C 2.791107 2.409240 1.404001 0.000000 5 C 2.409240 2.791107 2.431212 1.394741 0.000000 6 C 1.390300 2.440205 2.824591 2.431212 1.404001 7 C 1.493577 2.449433 3.747170 4.274574 3.818372 8 C 2.449433 1.493577 2.562091 3.818373 4.274575 9 H 3.432106 2.158464 1.088210 2.166471 3.415939 10 H 3.880469 3.394435 2.158853 1.089495 2.156542 11 H 3.394435 3.880469 3.416896 2.156542 1.089495 12 H 2.158464 3.432106 3.912781 3.415939 2.166471 13 H 2.170238 3.061346 4.341953 4.867444 4.373243 14 H 3.061340 2.170237 3.099051 4.373242 4.867438 15 H 3.336535 2.172626 2.779804 4.124572 4.826322 16 H 2.172625 3.336532 4.521939 4.826315 4.124569 17 S 2.552480 2.552478 3.863764 4.821928 4.821930 18 O 3.743905 3.743906 5.071057 6.112849 6.112849 19 O 3.158910 3.158904 4.216574 5.040908 5.040914 6 7 8 9 10 6 C 0.000000 7 C 2.562090 0.000000 8 C 3.747170 2.647100 0.000000 9 H 3.912781 4.606115 2.824583 0.000000 10 H 3.416896 5.362495 4.709842 2.486860 0.000000 11 H 2.158853 4.709841 5.362497 4.313206 2.483381 12 H 1.088210 2.824583 4.606116 5.000956 4.313206 13 H 3.099047 1.107048 3.145287 5.169253 5.946460 14 H 4.341944 3.145284 1.107048 3.216640 5.218155 15 H 4.521945 3.625658 1.106383 2.667928 4.852659 16 H 2.779805 1.106383 3.625657 5.444245 5.893406 17 S 3.863769 1.785598 1.785597 4.385514 5.830810 18 O 5.071056 2.665265 2.665268 5.481063 7.121932 19 O 4.216588 2.639410 2.639407 4.698132 5.966026 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218153 3.216630 0.000000 14 H 5.946452 5.169241 3.274249 0.000000 15 H 5.893415 5.444253 4.218795 1.747145 0.000000 16 H 4.852657 2.667934 1.747145 4.218792 4.503537 17 S 5.830814 4.385521 2.440736 2.440737 2.444320 18 O 7.121932 5.481062 2.797565 2.797570 3.237159 19 O 5.966037 4.698153 3.567397 3.567396 2.834546 16 17 18 19 16 H 0.000000 17 S 2.444320 0.000000 18 O 3.237158 1.444451 0.000000 19 O 2.834549 1.445155 2.488814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858728 0.7079276 0.6311350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7838825060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955013112885E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178147 -0.000001249 0.000868507 2 6 -0.000178163 0.000000917 0.000868469 3 6 -0.000364233 0.000037332 -0.000143361 4 6 -0.000583688 -0.000011646 -0.001295699 5 6 -0.000583649 0.000012074 -0.001295559 6 6 -0.000364188 -0.000037303 -0.000143164 7 6 -0.000189316 0.000127992 0.001359881 8 6 -0.000189321 -0.000128512 0.001359929 9 1 -0.000030065 0.000003169 -0.000013360 10 1 -0.000052620 0.000004126 -0.000190126 11 1 -0.000052617 -0.000004059 -0.000190103 12 1 -0.000030058 -0.000003166 -0.000013331 13 1 -0.000032184 0.000087278 0.000148214 14 1 -0.000032177 -0.000087344 0.000148197 15 1 -0.000025381 0.000042423 0.000175122 16 1 -0.000025375 -0.000042480 0.000175090 17 16 0.000849198 -0.000000004 0.000203306 18 8 -0.000818974 0.000000271 -0.002061656 19 8 0.002880956 0.000000180 0.000039644 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880956 RMS 0.000647748 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005348996 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.96624 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706871 0.711865 -0.326975 2 6 0 -0.706854 -0.711764 -0.327225 3 6 0 -1.890564 -1.412159 -0.123573 4 6 0 -3.076900 -0.697437 0.106381 5 6 0 -3.076918 0.697329 0.106620 6 6 0 -1.890599 1.412159 -0.123084 7 6 0 0.651080 1.324607 -0.431476 8 6 0 0.651111 -1.324437 -0.431952 9 1 0 -1.897254 -2.500351 -0.120044 10 1 0 -4.001778 -1.241826 0.294094 11 1 0 -4.001810 1.241630 0.294518 12 1 0 -1.897316 2.500351 -0.119179 13 1 0 0.887420 1.646060 -1.464262 14 1 0 0.887455 -1.645511 -1.464856 15 1 0 0.745694 -2.248861 0.168767 16 1 0 0.745639 2.248816 0.169578 17 16 0 1.701263 -0.000006 0.142857 18 8 0 2.958592 0.000139 -0.568431 19 8 0 1.715645 -0.000268 1.587935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423630 0.000000 3 C 2.440077 1.390394 0.000000 4 C 2.791230 2.409427 1.403958 0.000000 5 C 2.409427 2.791230 2.431123 1.394766 0.000000 6 C 1.390394 2.440078 2.824318 2.431123 1.403958 7 C 1.493454 2.449829 3.747619 4.275019 3.818507 8 C 2.449829 1.493454 2.561817 3.818507 4.275020 9 H 3.431933 2.158476 1.088219 2.166410 3.415866 10 H 3.880599 3.394632 2.158861 1.089493 2.156580 11 H 3.394632 3.880599 3.416834 2.156580 1.089493 12 H 2.158476 3.431933 3.912518 3.415866 2.166410 13 H 2.169772 3.064948 4.343656 4.865669 4.368494 14 H 3.064942 2.169771 3.093684 4.368494 4.865664 15 H 3.334907 2.172227 2.781257 4.125898 4.826620 16 H 2.172226 3.334904 4.520867 4.826614 4.125895 17 S 2.554723 2.554722 3.868641 4.828932 4.828933 18 O 3.741721 3.741722 5.070187 6.113031 6.113031 19 O 3.169006 3.169001 4.234080 5.064537 5.064543 6 7 8 9 10 6 C 0.000000 7 C 2.561817 0.000000 8 C 3.747619 2.649043 0.000000 9 H 3.912518 4.606659 2.823868 0.000000 10 H 3.416834 5.363032 4.709919 2.486848 0.000000 11 H 2.158861 4.709919 5.363034 4.313171 2.483457 12 H 1.088219 2.823868 4.606659 5.000702 4.313171 13 H 3.093681 1.107175 3.153626 5.172433 5.944406 14 H 4.343648 3.153624 1.107175 3.208407 5.211666 15 H 4.520873 3.624764 1.106512 2.670549 4.854721 16 H 2.781258 1.106512 3.624763 5.442734 5.893899 17 S 3.868644 1.785312 1.785312 4.389780 5.838635 18 O 5.070187 2.664129 2.664131 5.480214 7.122723 19 O 4.234092 2.639434 2.639431 4.713878 5.992029 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211664 3.208398 0.000000 14 H 5.944399 5.172423 3.291571 0.000000 15 H 5.893907 5.442741 4.225788 1.747241 0.000000 16 H 4.854719 2.670555 1.747241 4.225786 4.497677 17 S 5.838638 4.389786 2.440227 2.440227 2.443590 18 O 7.122723 5.480213 2.793085 2.793090 3.240120 19 O 5.992039 4.713897 3.565426 3.565424 2.830373 16 17 18 19 16 H 0.000000 17 S 2.443590 0.000000 18 O 3.240119 1.444579 0.000000 19 O 2.830376 1.445149 2.488941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4882031 0.7063805 0.6296307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6970184568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958292922487E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172228 -0.000000773 0.000834892 2 6 -0.000172242 0.000000455 0.000834857 3 6 -0.000344826 0.000036523 -0.000141952 4 6 -0.000546380 -0.000011581 -0.001250830 5 6 -0.000546346 0.000011998 -0.001250704 6 6 -0.000344785 -0.000036492 -0.000141780 7 6 -0.000182361 0.000123692 0.001323561 8 6 -0.000182364 -0.000124195 0.001323603 9 1 -0.000028430 0.000003105 -0.000013224 10 1 -0.000048362 0.000004086 -0.000183216 11 1 -0.000048359 -0.000004021 -0.000183197 12 1 -0.000028424 -0.000003101 -0.000013197 13 1 -0.000030721 0.000084800 0.000145883 14 1 -0.000030715 -0.000084863 0.000145867 15 1 -0.000024803 0.000042871 0.000170216 16 1 -0.000024798 -0.000042927 0.000170187 17 16 0.000802833 -0.000000007 0.000198869 18 8 -0.000827857 0.000000268 -0.001982661 19 8 0.002781167 0.000000164 0.000012828 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781167 RMS 0.000625372 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005586158 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21055 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708125 0.711777 -0.320190 2 6 0 -0.708108 -0.711679 -0.320440 3 6 0 -1.893303 -1.412024 -0.124759 4 6 0 -3.081385 -0.697448 0.096187 5 6 0 -3.081402 0.697344 0.096427 6 6 0 -1.893338 1.412025 -0.124269 7 6 0 0.649524 1.325574 -0.420620 8 6 0 0.649555 -1.325408 -0.421096 9 1 0 -1.899971 -2.500226 -0.121351 10 1 0 -4.007703 -1.241861 0.276570 11 1 0 -4.007735 1.241671 0.276996 12 1 0 -1.900032 2.500225 -0.120484 13 1 0 0.884704 1.654801 -1.451355 14 1 0 0.884739 -1.654257 -1.451951 15 1 0 0.743323 -2.245823 0.186109 16 1 0 0.743268 2.245772 0.186918 17 16 0 1.703585 -0.000006 0.143417 18 8 0 2.953701 0.000140 -0.580723 19 8 0 1.732677 -0.000267 1.588272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423455 0.000000 3 C 2.439953 1.390490 0.000000 4 C 2.791352 2.409611 1.403914 0.000000 5 C 2.409611 2.791353 2.431035 1.394792 0.000000 6 C 1.390490 2.439953 2.824048 2.431035 1.403914 7 C 1.493333 2.450224 3.748058 4.275440 3.818615 8 C 2.450224 1.493333 2.561531 3.818616 4.275441 9 H 3.431763 2.158489 1.088228 2.166349 3.415795 10 H 3.880727 3.394826 2.158868 1.089490 2.156617 11 H 3.394826 3.880727 3.416771 2.156617 1.089490 12 H 2.158489 3.431763 3.912257 3.415795 2.166349 13 H 2.169316 3.068590 4.345410 4.863931 4.363754 14 H 3.068585 2.169316 3.088306 4.363754 4.863926 15 H 3.333232 2.171830 2.782743 4.127220 4.826883 16 H 2.171829 3.333230 4.519748 4.826878 4.127218 17 S 2.556934 2.556933 3.873412 4.835762 4.835764 18 O 3.739421 3.739422 5.069079 6.112863 6.112863 19 O 3.179111 3.179107 4.251501 5.087983 5.087988 6 7 8 9 10 6 C 0.000000 7 C 2.561531 0.000000 8 C 3.748059 2.650981 0.000000 9 H 3.912257 4.607193 2.823141 0.000000 10 H 3.416771 5.363540 4.709965 2.486837 0.000000 11 H 2.158868 4.709964 5.363541 4.313135 2.483531 12 H 1.088228 2.823141 4.607193 5.000451 4.313135 13 H 3.088302 1.107301 3.162020 5.175671 5.942392 14 H 4.345403 3.162018 1.107301 3.200120 5.205175 15 H 4.519753 3.623782 1.106641 2.673248 4.856787 16 H 2.782744 1.106642 3.623781 5.441161 5.894349 17 S 3.873415 1.785034 1.785034 4.393952 5.846260 18 O 5.069078 2.663013 2.663015 5.479141 7.123108 19 O 4.251512 2.639455 2.639452 4.729559 6.017814 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205173 3.200112 0.000000 14 H 5.942386 5.175662 3.309057 0.000000 15 H 5.894356 5.441168 4.232747 1.747338 0.000000 16 H 4.856786 2.673253 1.747338 4.232745 4.491595 17 S 5.846262 4.393957 2.439724 2.439724 2.442871 18 O 7.123108 5.479140 2.788665 2.788668 3.243170 19 O 6.017822 4.729576 3.563375 3.563374 2.826199 16 17 18 19 16 H 0.000000 17 S 2.442871 0.000000 18 O 3.243169 1.444703 0.000000 19 O 2.826202 1.445147 2.489064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904459 0.7048731 0.6281658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6122378783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961460821030E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166283 -0.000000322 0.000802159 2 6 -0.000166296 0.000000017 0.000802128 3 6 -0.000326041 0.000035723 -0.000140240 4 6 -0.000510631 -0.000011542 -0.001206776 5 6 -0.000510602 0.000011947 -0.001206665 6 6 -0.000326007 -0.000035690 -0.000140090 7 6 -0.000175479 0.000119359 0.001287212 8 6 -0.000175482 -0.000119846 0.001287247 9 1 -0.000026845 0.000003040 -0.000013051 10 1 -0.000044302 0.000004048 -0.000176456 11 1 -0.000044300 -0.000003985 -0.000176439 12 1 -0.000026840 -0.000003037 -0.000013028 13 1 -0.000029322 0.000082272 0.000143505 14 1 -0.000029317 -0.000082333 0.000143488 15 1 -0.000024210 0.000043282 0.000165259 16 1 -0.000024205 -0.000043336 0.000165232 17 16 0.000758278 -0.000000009 0.000194156 18 8 -0.000834688 0.000000264 -0.001904942 19 8 0.002682571 0.000000151 -0.000012698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682571 RMS 0.000603402 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005839324 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45486 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709374 0.711689 -0.313437 2 6 0 -0.709357 -0.711593 -0.313688 3 6 0 -1.895982 -1.411890 -0.125972 4 6 0 -3.085730 -0.697460 0.086002 5 6 0 -3.085748 0.697359 0.086243 6 6 0 -1.896016 1.411891 -0.125481 7 6 0 0.647970 1.326537 -0.409687 8 6 0 0.648001 -1.326375 -0.410162 9 1 0 -1.902625 -2.500101 -0.122685 10 1 0 -4.013424 -1.241894 0.259088 11 1 0 -4.013455 1.241710 0.259515 12 1 0 -1.902686 2.500101 -0.121816 13 1 0 0.882037 1.663619 -1.438267 14 1 0 0.882073 -1.663081 -1.438865 15 1 0 0.740932 -2.242672 0.203599 16 1 0 0.740877 2.242615 0.204405 17 16 0 1.705849 -0.000006 0.143983 18 8 0 2.948599 0.000142 -0.592965 19 8 0 1.749693 -0.000267 1.588467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423282 0.000000 3 C 2.439830 1.390587 0.000000 4 C 2.791473 2.409793 1.403867 0.000000 5 C 2.409793 2.791473 2.430948 1.394820 0.000000 6 C 1.390587 2.439830 2.823781 2.430948 1.403867 7 C 1.493213 2.450617 3.748489 4.275838 3.818698 8 C 2.450617 1.493213 2.561235 3.818699 4.275838 9 H 3.431593 2.158503 1.088237 2.166288 3.415726 10 H 3.880853 3.395019 2.158873 1.089488 2.156655 11 H 3.395019 3.880853 3.416707 2.156655 1.089488 12 H 2.158503 3.431593 3.911999 3.415726 2.166288 13 H 2.168871 3.072271 4.347214 4.862229 4.359025 14 H 3.072266 2.168871 3.082916 4.359025 4.862225 15 H 3.331510 2.171434 2.784265 4.128541 4.827114 16 H 2.171434 3.331508 4.518582 4.827109 4.128539 17 S 2.559110 2.559109 3.878077 4.842421 4.842422 18 O 3.737004 3.737005 5.067729 6.112346 6.112346 19 O 3.189221 3.189217 4.268832 5.111242 5.111246 6 7 8 9 10 6 C 0.000000 7 C 2.561235 0.000000 8 C 3.748489 2.652912 0.000000 9 H 3.911999 4.607718 2.822405 0.000000 10 H 3.416707 5.364018 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364019 4.313100 2.483604 12 H 1.088237 2.822405 4.607718 5.000203 4.313100 13 H 3.082914 1.107425 3.170464 5.178964 5.940418 14 H 4.347207 3.170462 1.107425 3.191782 5.198686 15 H 4.518586 3.622708 1.106770 2.676028 4.858862 16 H 2.784265 1.106770 3.622707 5.439527 5.894758 17 S 3.878080 1.784762 1.784762 4.398031 5.853685 18 O 5.067729 2.661918 2.661919 5.477842 7.123090 19 O 4.268841 2.639473 2.639471 4.745170 6.043377 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198684 3.191775 0.000000 14 H 5.940412 5.178956 3.326701 0.000000 15 H 5.894764 5.439532 4.239664 1.747436 0.000000 16 H 4.858860 2.676032 1.747436 4.239662 4.485287 17 S 5.853687 4.398035 2.439228 2.439228 2.442165 18 O 7.123090 5.477841 2.784308 2.784311 3.246309 19 O 6.043384 4.745185 3.561244 3.561243 2.822028 16 17 18 19 16 H 0.000000 17 S 2.442165 0.000000 18 O 3.246308 1.444825 0.000000 19 O 2.822030 1.445149 2.489181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4926032 0.7034054 0.6267400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5295460218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000291 0.000000 0.000273 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964518756817E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160352 0.000000138 0.000770279 2 6 -0.000160363 -0.000000430 0.000770253 3 6 -0.000307840 0.000034932 -0.000138275 4 6 -0.000476421 -0.000011490 -0.001163520 5 6 -0.000476395 0.000011882 -0.001163419 6 6 -0.000307811 -0.000034898 -0.000138144 7 6 -0.000168678 0.000115000 0.001250870 8 6 -0.000168679 -0.000115472 0.001250898 9 1 -0.000025310 0.000002977 -0.000012852 10 1 -0.000040433 0.000004011 -0.000169843 11 1 -0.000040431 -0.000003950 -0.000169827 12 1 -0.000025306 -0.000002974 -0.000012831 13 1 -0.000027983 0.000079699 0.000141082 14 1 -0.000027978 -0.000079758 0.000141065 15 1 -0.000023606 0.000043653 0.000160259 16 1 -0.000023601 -0.000043705 0.000160232 17 16 0.000715488 -0.000000011 0.000189228 18 8 -0.000839548 0.000000258 -0.001828548 19 8 0.002585249 0.000000139 -0.000036909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585249 RMS 0.000581840 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006109444 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.69917 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710618 0.711601 -0.306717 2 6 0 -0.710601 -0.711508 -0.306968 3 6 0 -1.898600 -1.411758 -0.127209 4 6 0 -3.089937 -0.697473 0.075825 5 6 0 -3.089954 0.697375 0.076067 6 6 0 -1.898634 1.411760 -0.126717 7 6 0 0.646419 1.327495 -0.398678 8 6 0 0.646450 -1.327337 -0.399153 9 1 0 -1.905217 -2.499979 -0.124046 10 1 0 -4.018942 -1.241927 0.241648 11 1 0 -4.018973 1.241748 0.242077 12 1 0 -1.905277 2.499979 -0.123175 13 1 0 0.879419 1.672513 -1.424999 14 1 0 0.879455 -1.671980 -1.425599 15 1 0 0.738520 -2.239406 0.221231 16 1 0 0.738466 2.239342 0.222035 17 16 0 1.708054 -0.000006 0.144553 18 8 0 2.943286 0.000144 -0.605155 19 8 0 1.766688 -0.000266 1.588516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423109 0.000000 3 C 2.439709 1.390685 0.000000 4 C 2.791592 2.409972 1.403819 0.000000 5 C 2.409972 2.791592 2.430861 1.394848 0.000000 6 C 1.390685 2.439709 2.823518 2.430861 1.403819 7 C 1.493094 2.451009 3.748910 4.276213 3.818758 8 C 2.451009 1.493094 2.560929 3.818758 4.276214 9 H 3.431426 2.158517 1.088245 2.166226 3.415658 10 H 3.880977 3.395209 2.158876 1.089485 2.156694 11 H 3.395209 3.880977 3.416643 2.156694 1.089485 12 H 2.158517 3.431426 3.911745 3.415658 2.166226 13 H 2.168437 3.075990 4.349066 4.860565 4.354309 14 H 3.075986 2.168437 3.077519 4.354309 4.860561 15 H 3.329740 2.171041 2.785824 4.129864 4.827315 16 H 2.171040 3.329738 4.517369 4.827310 4.129863 17 S 2.561250 2.561249 3.882635 4.848907 4.848908 18 O 3.734468 3.734469 5.066139 6.111479 6.111479 19 O 3.199330 3.199326 4.286066 5.134310 5.134314 6 7 8 9 10 6 C 0.000000 7 C 2.560929 0.000000 8 C 3.748910 2.654832 0.000000 9 H 3.911745 4.608234 2.821661 0.000000 10 H 3.416643 5.364470 4.709968 2.486817 0.000000 11 H 2.158876 4.709968 5.364470 4.313065 2.483675 12 H 1.088245 2.821661 4.608235 4.999958 4.313065 13 H 3.077516 1.107548 3.178952 5.182312 5.938485 14 H 4.349060 3.178950 1.107548 3.183397 5.192201 15 H 4.517373 3.621540 1.106897 2.678892 4.860949 16 H 2.785825 1.106897 3.621539 5.437830 5.895129 17 S 3.882637 1.784496 1.784496 4.402015 5.860911 18 O 5.066138 2.660845 2.660846 5.476318 7.122670 19 O 4.286074 2.639487 2.639485 4.760706 6.068714 11 12 13 14 15 11 H 0.000000 12 H 2.486817 0.000000 13 H 5.192200 3.183391 0.000000 14 H 5.938480 5.182305 3.344493 0.000000 15 H 5.895134 5.437835 4.246532 1.747536 0.000000 16 H 4.860948 2.678895 1.747536 4.246530 4.478748 17 S 5.860913 4.402018 2.438739 2.438739 2.441472 18 O 7.122670 5.476317 2.780020 2.780023 3.249537 19 O 6.068721 4.760719 3.559032 3.559031 2.817862 16 17 18 19 16 H 0.000000 17 S 2.441472 0.000000 18 O 3.249536 1.444943 0.000000 19 O 2.817864 1.445154 2.489293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946770 0.7019771 0.6253531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4489473200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967468677257E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154444 0.000000603 0.000739226 2 6 -0.000154454 -0.000000883 0.000739203 3 6 -0.000290229 0.000034151 -0.000136089 4 6 -0.000443705 -0.000011430 -0.001121049 5 6 -0.000443683 0.000011810 -0.001120962 6 6 -0.000290206 -0.000034117 -0.000135974 7 6 -0.000161964 0.000110629 0.001214567 8 6 -0.000161966 -0.000111085 0.001214590 9 1 -0.000023827 0.000002915 -0.000012628 10 1 -0.000036750 0.000003975 -0.000163370 11 1 -0.000036749 -0.000003916 -0.000163357 12 1 -0.000023823 -0.000002912 -0.000012609 13 1 -0.000026701 0.000077087 0.000138617 14 1 -0.000026697 -0.000077144 0.000138600 15 1 -0.000022992 0.000043984 0.000155221 16 1 -0.000022987 -0.000044036 0.000155196 17 16 0.000674417 -0.000000013 0.000184127 18 8 -0.000842513 0.000000252 -0.001753514 19 8 0.002489272 0.000000128 -0.000059794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489272 RMS 0.000560686 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006397937 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94349 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711856 0.711514 -0.300029 2 6 0 -0.711839 -0.711424 -0.300280 3 6 0 -1.901157 -1.411628 -0.128471 4 6 0 -3.094005 -0.697486 0.065658 5 6 0 -3.094022 0.697392 0.065900 6 6 0 -1.901191 1.411630 -0.127978 7 6 0 0.644871 1.328447 -0.387594 8 6 0 0.644902 -1.328294 -0.388069 9 1 0 -1.907745 -2.499858 -0.125432 10 1 0 -4.024258 -1.241958 0.224249 11 1 0 -4.024289 1.241786 0.224679 12 1 0 -1.907805 2.499858 -0.124559 13 1 0 0.876848 1.681478 -1.411549 14 1 0 0.876885 -1.680951 -1.412152 15 1 0 0.736089 -2.236021 0.239003 16 1 0 0.736036 2.235951 0.239804 17 16 0 1.710200 -0.000006 0.145126 18 8 0 2.937764 0.000146 -0.617290 19 8 0 1.783660 -0.000265 1.588419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422938 0.000000 3 C 2.439590 1.390784 0.000000 4 C 2.791710 2.410149 1.403770 0.000000 5 C 2.410149 2.791710 2.430776 1.394878 0.000000 6 C 1.390784 2.439590 2.823258 2.430776 1.403770 7 C 1.492977 2.451399 3.749322 4.276568 3.818796 8 C 2.451399 1.492977 2.560615 3.818796 4.276568 9 H 3.431260 2.158531 1.088254 2.166165 3.415591 10 H 3.881099 3.395397 2.158879 1.089483 2.156732 11 H 3.395397 3.881099 3.416578 2.156732 1.089483 12 H 2.158531 3.431260 3.911494 3.415591 2.166165 13 H 2.168015 3.079744 4.350966 4.858939 4.349608 14 H 3.079741 2.168014 3.072115 4.349608 4.858935 15 H 3.327922 2.170649 2.787423 4.131193 4.827486 16 H 2.170649 3.327920 4.516109 4.827483 4.131192 17 S 2.563353 2.563352 3.887085 4.855221 4.855222 18 O 3.731812 3.731813 5.064306 6.110265 6.110264 19 O 3.209434 3.209431 4.303200 5.157183 5.157186 6 7 8 9 10 6 C 0.000000 7 C 2.560615 0.000000 8 C 3.749322 2.656741 0.000000 9 H 3.911494 4.608741 2.820912 0.000000 10 H 3.416578 5.364895 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364896 4.313031 2.483744 12 H 1.088254 2.820912 4.608741 4.999716 4.313031 13 H 3.072113 1.107668 3.187481 5.185713 5.936595 14 H 4.350961 3.187480 1.107668 3.174968 5.185723 15 H 4.516113 3.620273 1.107024 2.681843 4.863053 16 H 2.787424 1.107024 3.620272 5.436070 5.895464 17 S 3.887087 1.784238 1.784238 4.405903 5.867939 18 O 5.064306 2.659794 2.659795 5.474568 7.121851 19 O 4.303207 2.639497 2.639496 4.776161 6.093823 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185722 3.174962 0.000000 14 H 5.936591 5.185707 3.362428 0.000000 15 H 5.895468 5.436074 4.253343 1.747638 0.000000 16 H 4.863052 2.681846 1.747638 4.253342 4.471972 17 S 5.867941 4.405906 2.438258 2.438258 2.440792 18 O 7.121850 5.474567 2.775805 2.775808 3.252852 19 O 6.093828 4.776172 3.556737 3.556736 2.813705 16 17 18 19 16 H 0.000000 17 S 2.440792 0.000000 18 O 3.252851 1.445058 0.000000 19 O 2.813706 1.445162 2.489400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966689 0.7005882 0.6240048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3704456152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970312526622E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148574 0.000001076 0.000708975 2 6 -0.000148582 -0.000001343 0.000708956 3 6 -0.000273205 0.000033382 -0.000133707 4 6 -0.000412447 -0.000011360 -0.001079360 5 6 -0.000412429 0.000011727 -0.001079284 6 6 -0.000273183 -0.000033346 -0.000133608 7 6 -0.000155346 0.000106254 0.001178333 8 6 -0.000155347 -0.000106694 0.001178350 9 1 -0.000022395 0.000002853 -0.000012383 10 1 -0.000033247 0.000003940 -0.000157037 11 1 -0.000033246 -0.000003884 -0.000157025 12 1 -0.000022392 -0.000002850 -0.000012368 13 1 -0.000025474 0.000074440 0.000136112 14 1 -0.000025470 -0.000074495 0.000136095 15 1 -0.000022370 0.000044275 0.000150151 16 1 -0.000022365 -0.000044325 0.000150127 17 16 0.000635030 -0.000000015 0.000178894 18 8 -0.000843652 0.000000246 -0.001679877 19 8 0.002394696 0.000000119 -0.000081346 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394696 RMS 0.000539939 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006705929 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.18780 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713087 0.711428 -0.293373 2 6 0 -0.713070 -0.711340 -0.293624 3 6 0 -1.903651 -1.411499 -0.129757 4 6 0 -3.097934 -0.697500 0.055500 5 6 0 -3.097951 0.697409 0.055743 6 6 0 -1.903685 1.411502 -0.129263 7 6 0 0.643327 1.329393 -0.376436 8 6 0 0.643357 -1.329243 -0.376911 9 1 0 -1.910208 -2.499738 -0.126842 10 1 0 -4.029374 -1.241989 0.206891 11 1 0 -4.029404 1.241823 0.207323 12 1 0 -1.910267 2.499739 -0.125967 13 1 0 0.874326 1.690510 -1.397919 14 1 0 0.874363 -1.689988 -1.398524 15 1 0 0.733641 -2.232516 0.256908 16 1 0 0.733587 2.232440 0.257707 17 16 0 1.712286 -0.000006 0.145703 18 8 0 2.932032 0.000147 -0.629368 19 8 0 1.800605 -0.000264 1.588174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422768 0.000000 3 C 2.439474 1.390885 0.000000 4 C 2.791825 2.410323 1.403719 0.000000 5 C 2.410323 2.791825 2.430691 1.394909 0.000000 6 C 1.390885 2.439474 2.823001 2.430691 1.403719 7 C 1.492862 2.451787 3.749725 4.276903 3.818814 8 C 2.451787 1.492862 2.560294 3.818814 4.276903 9 H 3.431096 2.158547 1.088262 2.166104 3.415527 10 H 3.881219 3.395582 2.158880 1.089480 2.156771 11 H 3.395582 3.881219 3.416514 2.156771 1.089480 12 H 2.158547 3.431096 3.911246 3.415527 2.166104 13 H 2.167603 3.083533 4.352913 4.857352 4.344924 14 H 3.083530 2.167602 3.066706 4.344924 4.857349 15 H 3.326054 2.170261 2.789065 4.132530 4.827631 16 H 2.170261 3.326052 4.514803 4.827628 4.132529 17 S 2.565416 2.565415 3.891426 4.861363 4.861364 18 O 3.729035 3.729035 5.062231 6.108702 6.108702 19 O 3.219529 3.219527 4.320230 5.179856 5.179859 6 7 8 9 10 6 C 0.000000 7 C 2.560294 0.000000 8 C 3.749725 2.658636 0.000000 9 H 3.911246 4.609238 2.820158 0.000000 10 H 3.416514 5.365296 4.709868 2.486800 0.000000 11 H 2.158880 4.709868 5.365297 4.312996 2.483811 12 H 1.088262 2.820158 4.609239 4.999478 4.312996 13 H 3.066705 1.107787 3.196046 5.189166 5.934748 14 H 4.352909 3.196045 1.107788 3.166497 5.179256 15 H 4.514807 3.618905 1.107149 2.684885 4.865178 16 H 2.789066 1.107149 3.618904 5.434247 5.895764 17 S 3.891427 1.783986 1.783986 4.409694 5.874770 18 O 5.062231 2.658766 2.658767 5.472590 7.120632 19 O 4.320235 2.639503 2.639502 4.791532 6.118699 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 5.179255 3.166492 0.000000 14 H 5.934744 5.189160 3.380498 0.000000 15 H 5.895768 5.434251 4.260091 1.747740 0.000000 16 H 4.865177 2.684888 1.747740 4.260090 4.464956 17 S 5.874772 4.409697 2.437784 2.437784 2.440125 18 O 7.120632 5.472589 2.771669 2.771671 3.256255 19 O 6.118703 4.791541 3.554358 3.554358 2.809560 16 17 18 19 16 H 0.000000 17 S 2.440126 0.000000 18 O 3.256254 1.445169 0.000000 19 O 2.809562 1.445173 2.489502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985809 0.6992385 0.6226950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2940446398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973052243870E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142765 0.000001572 0.000679509 2 6 -0.000142771 -0.000001827 0.000679493 3 6 -0.000256738 0.000032618 -0.000131155 4 6 -0.000382623 -0.000011254 -0.001038449 5 6 -0.000382607 0.000011608 -0.001038381 6 6 -0.000256721 -0.000032583 -0.000131071 7 6 -0.000148831 0.000101887 0.001142199 8 6 -0.000148832 -0.000102312 0.001142211 9 1 -0.000021013 0.000002794 -0.000012121 10 1 -0.000029925 0.000003904 -0.000150839 11 1 -0.000029924 -0.000003850 -0.000150829 12 1 -0.000021010 -0.000002790 -0.000012107 13 1 -0.000024302 0.000071762 0.000133570 14 1 -0.000024299 -0.000071815 0.000133554 15 1 -0.000021740 0.000044523 0.000145054 16 1 -0.000021737 -0.000044571 0.000145030 17 16 0.000597318 -0.000000015 0.000173546 18 8 -0.000843051 0.000000239 -0.001607655 19 8 0.002301570 0.000000111 -0.000101559 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301570 RMS 0.000519599 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007034692 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43211 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714310 0.711342 -0.286747 2 6 0 -0.714293 -0.711257 -0.286998 3 6 0 -1.906082 -1.411373 -0.131065 4 6 0 -3.101726 -0.697514 0.045352 5 6 0 -3.101742 0.697427 0.045596 6 6 0 -1.906115 1.411376 -0.130570 7 6 0 0.641786 1.330330 -0.365207 8 6 0 0.641817 -1.330185 -0.365682 9 1 0 -1.912606 -2.499621 -0.128274 10 1 0 -4.034291 -1.242019 0.189575 11 1 0 -4.034320 1.241858 0.190008 12 1 0 -1.912665 2.499622 -0.127398 13 1 0 0.871849 1.699605 -1.384108 14 1 0 0.871887 -1.699089 -1.384716 15 1 0 0.731175 -2.228888 0.274944 16 1 0 0.731122 2.228806 0.275741 17 16 0 1.714314 -0.000006 0.146283 18 8 0 2.926091 0.000149 -0.641385 19 8 0 1.817519 -0.000263 1.587780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422599 0.000000 3 C 2.439360 1.390985 0.000000 4 C 2.791939 2.410494 1.403667 0.000000 5 C 2.410494 2.791939 2.430607 1.394941 0.000000 6 C 1.390985 2.439360 2.822749 2.430607 1.403667 7 C 1.492749 2.452171 3.750119 4.277218 3.818813 8 C 2.452171 1.492749 2.559966 3.818813 4.277218 9 H 3.430934 2.158562 1.088271 2.166043 3.415463 10 H 3.881337 3.395764 2.158880 1.089478 2.156809 11 H 3.395764 3.881337 3.416449 2.156809 1.089478 12 H 2.158562 3.430934 3.911003 3.415463 2.166043 13 H 2.167202 3.087354 4.354906 4.855805 4.340259 14 H 3.087351 2.167202 3.061296 4.340259 4.855802 15 H 3.324136 2.169876 2.790752 4.133878 4.827751 16 H 2.169876 3.324134 4.513451 4.827748 4.133877 17 S 2.567439 2.567439 3.895657 4.867334 4.867335 18 O 3.726135 3.726136 5.059913 6.106793 6.106793 19 O 3.229611 3.229609 4.337149 5.202327 5.202330 6 7 8 9 10 6 C 0.000000 7 C 2.559966 0.000000 8 C 3.750119 2.660514 0.000000 9 H 3.911003 4.609726 2.819400 0.000000 10 H 3.416449 5.365674 4.709784 2.486793 0.000000 11 H 2.158880 4.709784 5.365674 4.312962 2.483877 12 H 1.088271 2.819401 4.609726 4.999243 4.312962 13 H 3.061294 1.107905 3.204642 5.192668 5.932945 14 H 4.354902 3.204641 1.107905 3.157989 5.172802 15 H 4.513454 3.617432 1.107274 2.688021 4.867326 16 H 2.790753 1.107274 3.617432 5.432361 5.896033 17 S 3.895659 1.783741 1.783741 4.413388 5.881405 18 O 5.059913 2.657763 2.657764 5.470386 7.119016 19 O 4.337154 2.639504 2.639503 4.806813 6.143338 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172802 3.157985 0.000000 14 H 5.932942 5.192664 3.398694 0.000000 15 H 5.896036 5.432364 4.266767 1.747844 0.000000 16 H 4.867325 2.688023 1.747844 4.266766 4.457695 17 S 5.881406 4.413391 2.437319 2.437319 2.439474 18 O 7.119016 5.470385 2.767616 2.767618 3.259743 19 O 6.143342 4.806821 3.551896 3.551895 2.805432 16 17 18 19 16 H 0.000000 17 S 2.439474 0.000000 18 O 3.259743 1.445277 0.000000 19 O 2.805433 1.445187 2.489600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004146 0.6979279 0.6214235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2197467342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975689760191E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136999 0.000002048 0.000650817 2 6 -0.000137006 -0.000002291 0.000650801 3 6 -0.000240887 0.000031873 -0.000128443 4 6 -0.000354165 -0.000011168 -0.000998314 5 6 -0.000354152 0.000011510 -0.000998255 6 6 -0.000240873 -0.000031837 -0.000128372 7 6 -0.000142417 0.000097532 0.001106185 8 6 -0.000142417 -0.000097942 0.001106191 9 1 -0.000019684 0.000002734 -0.000011844 10 1 -0.000026766 0.000003870 -0.000144778 11 1 -0.000026765 -0.000003819 -0.000144770 12 1 -0.000019682 -0.000002731 -0.000011833 13 1 -0.000023180 0.000069056 0.000130992 14 1 -0.000023177 -0.000069107 0.000130975 15 1 -0.000021107 0.000044727 0.000139938 16 1 -0.000021104 -0.000044774 0.000139916 17 16 0.000561171 -0.000000016 0.000168128 18 8 -0.000840735 0.000000231 -0.001536889 19 8 0.002209944 0.000000104 -0.000120444 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209944 RMS 0.000499663 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007386402 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.67643 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715524 0.711258 -0.280152 2 6 0 -0.715507 -0.711175 -0.280403 3 6 0 -1.908449 -1.411249 -0.132395 4 6 0 -3.105380 -0.697529 0.035215 5 6 0 -3.105396 0.697445 0.035459 6 6 0 -1.908482 1.411252 -0.131900 7 6 0 0.640251 1.331258 -0.353907 8 6 0 0.640282 -1.331117 -0.354382 9 1 0 -1.914937 -2.499505 -0.129728 10 1 0 -4.039009 -1.242047 0.172301 11 1 0 -4.039039 1.241893 0.172735 12 1 0 -1.914996 2.499507 -0.128851 13 1 0 0.869419 1.708760 -1.370117 14 1 0 0.869457 -1.708250 -1.370727 15 1 0 0.728693 -2.225136 0.293105 16 1 0 0.728640 2.225048 0.293900 17 16 0 1.716282 -0.000006 0.146865 18 8 0 2.919943 0.000151 -0.653339 19 8 0 1.834399 -0.000263 1.587234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422432 0.000000 3 C 2.439249 1.391086 0.000000 4 C 2.792051 2.410662 1.403615 0.000000 5 C 2.410662 2.792051 2.430524 1.394974 0.000000 6 C 1.391086 2.439249 2.822501 2.430524 1.403615 7 C 1.492637 2.452552 3.750504 4.277516 3.818795 8 C 2.452552 1.492637 2.559634 3.818795 4.277516 9 H 3.430775 2.158578 1.088279 2.165982 3.415402 10 H 3.881452 3.395944 2.158879 1.089476 2.156847 11 H 3.395944 3.881452 3.416385 2.156847 1.089476 12 H 2.158578 3.430775 3.910763 3.415402 2.165982 13 H 2.166813 3.091206 4.356944 4.854298 4.335615 14 H 3.091203 2.166813 3.055886 4.335615 4.854296 15 H 3.322167 2.169494 2.792486 4.135239 4.827846 16 H 2.169494 3.322166 4.512052 4.827844 4.135238 17 S 2.569421 2.569420 3.899778 4.873133 4.873134 18 O 3.723112 3.723112 5.057351 6.104537 6.104537 19 O 3.239676 3.239674 4.353954 5.224592 5.224594 6 7 8 9 10 6 C 0.000000 7 C 2.559634 0.000000 8 C 3.750504 2.662374 0.000000 9 H 3.910763 4.610204 2.818642 0.000000 10 H 3.416385 5.366029 4.709681 2.486786 0.000000 11 H 2.158879 4.709681 5.366030 4.312929 2.483941 12 H 1.088279 2.818642 4.610205 4.999012 4.312929 13 H 3.055884 1.108020 3.213265 5.196220 5.931188 14 H 4.356941 3.213264 1.108020 3.149447 5.166365 15 H 4.512055 3.615852 1.107396 2.691253 4.869501 16 H 2.792486 1.107396 3.615851 5.430410 5.896271 17 S 3.899779 1.783503 1.783502 4.416985 5.887843 18 O 5.057350 2.656784 2.656785 5.467953 7.117005 19 O 4.353958 2.639501 2.639500 4.822001 6.167738 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166364 3.149443 0.000000 14 H 5.931185 5.196216 3.417010 0.000000 15 H 5.896274 5.430413 4.273365 1.747948 0.000000 16 H 4.869501 2.691256 1.747948 4.273364 4.450184 17 S 5.887844 4.416986 2.436862 2.436862 2.438836 18 O 7.117005 5.467952 2.763650 2.763652 3.263317 19 O 6.167742 4.822008 3.549347 3.549347 2.801324 16 17 18 19 16 H 0.000000 17 S 2.438836 0.000000 18 O 3.263317 1.445381 0.000000 19 O 2.801325 1.445203 2.489693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021718 0.6966562 0.6201900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1475547910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978226996482E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131304 0.000002522 0.000622881 2 6 -0.000131308 -0.000002754 0.000622865 3 6 -0.000225617 0.000031141 -0.000125589 4 6 -0.000327054 -0.000011078 -0.000958952 5 6 -0.000327043 0.000011407 -0.000958902 6 6 -0.000225606 -0.000031105 -0.000125529 7 6 -0.000136114 0.000093203 0.001070317 8 6 -0.000136114 -0.000093598 0.001070319 9 1 -0.000018406 0.000002676 -0.000011556 10 1 -0.000023771 0.000003837 -0.000138851 11 1 -0.000023771 -0.000003788 -0.000138844 12 1 -0.000018404 -0.000002672 -0.000011546 13 1 -0.000022107 0.000066326 0.000128378 14 1 -0.000022104 -0.000066375 0.000128362 15 1 -0.000020469 0.000044886 0.000134806 16 1 -0.000020465 -0.000044932 0.000134785 17 16 0.000526592 -0.000000017 0.000162656 18 8 -0.000836786 0.000000223 -0.001467591 19 8 0.002119849 0.000000097 -0.000138008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119849 RMS 0.000480129 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007762494 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92074 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716729 0.711174 -0.273587 2 6 0 -0.716712 -0.711093 -0.273838 3 6 0 -1.910750 -1.411127 -0.133747 4 6 0 -3.108896 -0.697544 0.025088 5 6 0 -3.108913 0.697463 0.025333 6 6 0 -1.910783 1.411130 -0.133251 7 6 0 0.638720 1.332175 -0.342538 8 6 0 0.638751 -1.332038 -0.343013 9 1 0 -1.917202 -2.499392 -0.131203 10 1 0 -4.043532 -1.242075 0.155069 11 1 0 -4.043561 1.241927 0.155504 12 1 0 -1.917261 2.499394 -0.130324 13 1 0 0.867035 1.717970 -1.355945 14 1 0 0.867073 -1.717466 -1.356558 15 1 0 0.726195 -2.221257 0.311387 16 1 0 0.726143 2.221162 0.312179 17 16 0 1.718192 -0.000006 0.147450 18 8 0 2.913587 0.000153 -0.665228 19 8 0 1.851243 -0.000262 1.586535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422268 0.000000 3 C 2.439140 1.391186 0.000000 4 C 2.792160 2.410827 1.403561 0.000000 5 C 2.410827 2.792160 2.430443 1.395007 0.000000 6 C 1.391186 2.439140 2.822258 2.430443 1.403561 7 C 1.492527 2.452929 3.750880 4.277796 3.818762 8 C 2.452929 1.492527 2.559297 3.818762 4.277796 9 H 3.430618 2.158595 1.088287 2.165922 3.415342 10 H 3.881565 3.396120 2.158877 1.089474 2.156885 11 H 3.396120 3.881565 3.416320 2.156885 1.089474 12 H 2.158595 3.430618 3.910528 3.415342 2.165922 13 H 2.166436 3.095086 4.359026 4.852833 4.330996 14 H 3.095085 2.166436 3.050477 4.330995 4.852831 15 H 3.320147 2.169116 2.794268 4.136617 4.827920 16 H 2.169116 3.320146 4.510608 4.827918 4.136616 17 S 2.571359 2.571359 3.903787 4.878761 4.878762 18 O 3.719963 3.719964 5.054544 6.101936 6.101936 19 O 3.249719 3.249717 4.370641 5.246646 5.246648 6 7 8 9 10 6 C 0.000000 7 C 2.559297 0.000000 8 C 3.750880 2.664214 0.000000 9 H 3.910528 4.610673 2.817884 0.000000 10 H 3.416320 5.366364 4.709559 2.486780 0.000000 11 H 2.158877 4.709559 5.366364 4.312896 2.484002 12 H 1.088287 2.817884 4.610673 4.998786 4.312896 13 H 3.050476 1.108133 3.221909 5.199818 5.929477 14 H 4.359023 3.221908 1.108133 3.140874 5.159947 15 H 4.510610 3.614160 1.107518 2.694586 4.871707 16 H 2.794269 1.107518 3.614160 5.428397 5.896482 17 S 3.903788 1.783271 1.783271 4.420482 5.894086 18 O 5.054543 2.655830 2.655831 5.465293 7.114599 19 O 4.370644 2.639493 2.639492 4.837091 6.191895 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.159946 3.140871 0.000000 14 H 5.929475 5.199815 3.435437 0.000000 15 H 5.896484 5.428399 4.279877 1.748053 0.000000 16 H 4.871707 2.694588 1.748053 4.279876 4.442420 17 S 5.894087 4.420484 2.436413 2.436413 2.438214 18 O 7.114599 5.465292 2.759776 2.759777 3.266975 19 O 6.191898 4.837097 3.546713 3.546713 2.797241 16 17 18 19 16 H 0.000000 17 S 2.438214 0.000000 18 O 3.266974 1.445481 0.000000 19 O 2.797241 1.445223 2.489782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038541 0.6954235 0.6189944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0774710696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980665860557E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125686 0.000003001 0.000595684 2 6 -0.000125690 -0.000003222 0.000595672 3 6 -0.000210922 0.000030423 -0.000122607 4 6 -0.000301256 -0.000010976 -0.000920363 5 6 -0.000301248 0.000011293 -0.000920318 6 6 -0.000210912 -0.000030388 -0.000122557 7 6 -0.000129922 0.000088906 0.001034616 8 6 -0.000129922 -0.000089286 0.001034614 9 1 -0.000017178 0.000002618 -0.000011255 10 1 -0.000020935 0.000003805 -0.000133056 11 1 -0.000020934 -0.000003757 -0.000133050 12 1 -0.000017177 -0.000002615 -0.000011247 13 1 -0.000021082 0.000063576 0.000125732 14 1 -0.000021079 -0.000063624 0.000125715 15 1 -0.000019827 0.000044999 0.000129665 16 1 -0.000019824 -0.000045042 0.000129645 17 16 0.000493540 -0.000000017 0.000157143 18 8 -0.000831265 0.000000215 -0.001399774 19 8 0.002031320 0.000000092 -0.000154257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031320 RMS 0.000460994 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008164882 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16505 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717923 0.711092 -0.267052 2 6 0 -0.717907 -0.711013 -0.267303 3 6 0 -1.912986 -1.411007 -0.135120 4 6 0 -3.112276 -0.697559 0.014973 5 6 0 -3.112292 0.697482 0.015218 6 6 0 -1.913019 1.411011 -0.134623 7 6 0 0.637195 1.333081 -0.331101 8 6 0 0.637225 -1.332948 -0.331576 9 1 0 -1.919399 -2.499280 -0.132698 10 1 0 -4.047858 -1.242102 0.137879 11 1 0 -4.047888 1.241960 0.138314 12 1 0 -1.919458 2.499283 -0.131818 13 1 0 0.864695 1.727232 -1.341593 14 1 0 0.864734 -1.726733 -1.342208 15 1 0 0.723684 -2.217250 0.329784 16 1 0 0.723632 2.217149 0.330575 17 16 0 1.720042 -0.000007 0.148036 18 8 0 2.907025 0.000155 -0.677050 19 8 0 1.868046 -0.000261 1.585683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422105 0.000000 3 C 2.439034 1.391287 0.000000 4 C 2.792268 2.410988 1.403507 0.000000 5 C 2.410988 2.792268 2.430363 1.395041 0.000000 6 C 1.391287 2.439034 2.822019 2.430363 1.403507 7 C 1.492420 2.453302 3.751246 4.278060 3.818713 8 C 2.453302 1.492420 2.558958 3.818714 4.278060 9 H 3.430464 2.158611 1.088294 2.165862 3.415284 10 H 3.881676 3.396293 2.158874 1.089471 2.156923 11 H 3.396293 3.881676 3.416257 2.156923 1.089471 12 H 2.158611 3.430464 3.910297 3.415284 2.165862 13 H 2.166070 3.098994 4.361151 4.851410 4.326401 14 H 3.098993 2.166070 3.045074 4.326401 4.851408 15 H 3.318076 2.168743 2.796102 4.138013 4.827973 16 H 2.168743 3.318075 4.509117 4.827972 4.138012 17 S 2.573253 2.573253 3.907684 4.884218 4.884218 18 O 3.716689 3.716689 5.051492 6.098990 6.098990 19 O 3.259737 3.259736 4.387205 5.268487 5.268488 6 7 8 9 10 6 C 0.000000 7 C 2.558958 0.000000 8 C 3.751247 2.666030 0.000000 9 H 3.910297 4.611131 2.817128 0.000000 10 H 3.416257 5.366678 4.709421 2.486775 0.000000 11 H 2.158874 4.709421 5.366678 4.312863 2.484062 12 H 1.088294 2.817128 4.611131 4.998563 4.312863 13 H 3.045073 1.108244 3.230570 5.203462 5.927813 14 H 4.361148 3.230569 1.108244 3.132274 5.153551 15 H 4.509119 3.612354 1.107638 2.698021 4.873947 16 H 2.796103 1.107638 3.612354 5.426319 5.896665 17 S 3.907685 1.783046 1.783046 4.423880 5.900134 18 O 5.051491 2.654902 2.654902 5.462404 7.111801 19 O 4.387208 2.639481 2.639480 4.852079 6.215805 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153551 3.132271 0.000000 14 H 5.927811 5.203459 3.453965 0.000000 15 H 5.896668 5.426321 4.286295 1.748159 0.000000 16 H 4.873946 2.698023 1.748159 4.286294 4.434399 17 S 5.900135 4.423881 2.435973 2.435973 2.437608 18 O 7.111801 5.462404 2.755998 2.755999 3.270715 19 O 6.215807 4.852083 3.543993 3.543993 2.793185 16 17 18 19 16 H 0.000000 17 S 2.437608 0.000000 18 O 3.270715 1.445577 0.000000 19 O 2.793186 1.445246 2.489867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054634 0.6942294 0.6178366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0094974905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983008244460E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120153 0.000003473 0.000569220 2 6 -0.000120156 -0.000003684 0.000569209 3 6 -0.000196802 0.000029721 -0.000119508 4 6 -0.000276733 -0.000010873 -0.000882541 5 6 -0.000276726 0.000011178 -0.000882504 6 6 -0.000196795 -0.000029685 -0.000119467 7 6 -0.000123846 0.000084651 0.000999101 8 6 -0.000123846 -0.000085016 0.000999097 9 1 -0.000016001 0.000002562 -0.000010946 10 1 -0.000018252 0.000003773 -0.000127391 11 1 -0.000018252 -0.000003727 -0.000127387 12 1 -0.000016000 -0.000002559 -0.000010939 13 1 -0.000020103 0.000060810 0.000123052 14 1 -0.000020101 -0.000060857 0.000123036 15 1 -0.000019183 0.000045063 0.000124518 16 1 -0.000019180 -0.000045105 0.000124499 17 16 0.000461979 -0.000000018 0.000151607 18 8 -0.000824230 0.000000207 -0.001333449 19 8 0.001944381 0.000000087 -0.000169207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944381 RMS 0.000442254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008592856 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.40936 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719106 0.711010 -0.260546 2 6 0 -0.719090 -0.710934 -0.260798 3 6 0 -1.915155 -1.410890 -0.136512 4 6 0 -3.115518 -0.697575 0.004870 5 6 0 -3.115534 0.697501 0.005115 6 6 0 -1.915188 1.410895 -0.136015 7 6 0 0.635675 1.333974 -0.319598 8 6 0 0.635705 -1.333846 -0.320073 9 1 0 -1.921528 -2.499171 -0.134212 10 1 0 -4.051991 -1.242128 0.120731 11 1 0 -4.052020 1.241992 0.121167 12 1 0 -1.921586 2.499174 -0.133331 13 1 0 0.862400 1.736541 -1.327060 14 1 0 0.862439 -1.736048 -1.327679 15 1 0 0.721159 -2.213112 0.348293 16 1 0 0.721107 2.213004 0.349081 17 16 0 1.721834 -0.000007 0.148623 18 8 0 2.900257 0.000157 -0.688801 19 8 0 1.884805 -0.000261 1.584676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421945 0.000000 3 C 2.438930 1.391387 0.000000 4 C 2.792373 2.411146 1.403453 0.000000 5 C 2.411146 2.792373 2.430285 1.395076 0.000000 6 C 1.391387 2.438930 2.821785 2.430285 1.403453 7 C 1.492314 2.453670 3.751604 4.278308 3.818652 8 C 2.453670 1.492314 2.558616 3.818652 4.278308 9 H 3.430313 2.158628 1.088302 2.165804 3.415227 10 H 3.881783 3.396463 2.158871 1.089469 2.156961 11 H 3.396463 3.881783 3.416193 2.156961 1.089469 12 H 2.158628 3.430313 3.910071 3.415227 2.165804 13 H 2.165716 3.102928 4.363317 4.850030 4.321835 14 H 3.102926 2.165716 3.039677 4.321835 4.850028 15 H 3.315952 2.168374 2.797989 4.139430 4.828007 16 H 2.168374 3.315952 4.507581 4.828006 4.139430 17 S 2.575102 2.575102 3.911468 4.889503 4.889503 18 O 3.713288 3.713288 5.048194 6.095700 6.095700 19 O 3.269726 3.269725 4.403642 5.290110 5.290111 6 7 8 9 10 6 C 0.000000 7 C 2.558616 0.000000 8 C 3.751604 2.667820 0.000000 9 H 3.910071 4.611579 2.816375 0.000000 10 H 3.416193 5.366973 4.709269 2.486770 0.000000 11 H 2.158871 4.709269 5.366973 4.312832 2.484120 12 H 1.088302 2.816375 4.611579 4.998346 4.312832 13 H 3.039676 1.108352 3.239242 5.207149 5.926197 14 H 4.363315 3.239241 1.108352 3.123651 5.147181 15 H 4.507583 3.610430 1.107756 2.701562 4.876223 16 H 2.797990 1.107756 3.610430 5.424176 5.896825 17 S 3.911468 1.782829 1.782828 4.427178 5.905988 18 O 5.048194 2.654000 2.654000 5.459287 7.108612 19 O 4.403644 2.639464 2.639463 4.866960 6.239464 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147180 3.123649 0.000000 14 H 5.926195 5.207146 3.472589 0.000000 15 H 5.896827 5.424178 4.292612 1.748265 0.000000 16 H 4.876223 2.701563 1.748265 4.292611 4.426116 17 S 5.905988 4.427179 2.435542 2.435542 2.437017 18 O 7.108611 5.459287 2.752320 2.752321 3.274537 19 O 6.239466 4.866964 3.541186 3.541186 2.789162 16 17 18 19 16 H 0.000000 17 S 2.437017 0.000000 18 O 3.274536 1.445670 0.000000 19 O 2.789163 1.445271 2.489948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5070012 0.6930740 0.6167163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9436382033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985256021710E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114711 0.000003933 0.000543479 2 6 -0.000114714 -0.000004134 0.000543470 3 6 -0.000183246 0.000029034 -0.000116306 4 6 -0.000253452 -0.000010760 -0.000845490 5 6 -0.000253446 0.000011053 -0.000845457 6 6 -0.000183240 -0.000028999 -0.000116273 7 6 -0.000117912 0.000080489 0.000963790 8 6 -0.000117911 -0.000080841 0.000963783 9 1 -0.000014876 0.000002505 -0.000010626 10 1 -0.000015719 0.000003741 -0.000121855 11 1 -0.000015719 -0.000003698 -0.000121851 12 1 -0.000014875 -0.000002502 -0.000010620 13 1 -0.000019169 0.000058021 0.000120314 14 1 -0.000019167 -0.000058066 0.000120298 15 1 -0.000018535 0.000045077 0.000119384 16 1 -0.000018533 -0.000045117 0.000119365 17 16 0.000431878 -0.000000018 0.000146047 18 8 -0.000815719 0.000000198 -0.001268641 19 8 0.001859068 0.000000083 -0.000182811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859068 RMS 0.000423907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009045775 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.65368 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720277 0.710931 -0.254069 2 6 0 -0.720261 -0.710857 -0.254321 3 6 0 -1.917257 -1.410776 -0.137924 4 6 0 -3.118624 -0.697590 -0.005221 5 6 0 -3.118640 0.697520 -0.004976 6 6 0 -1.917289 1.410780 -0.137427 7 6 0 0.634161 1.334854 -0.308030 8 6 0 0.634191 -1.334729 -0.308505 9 1 0 -1.923588 -2.499065 -0.135744 10 1 0 -4.055930 -1.242153 0.103625 11 1 0 -4.055959 1.242023 0.104062 12 1 0 -1.923647 2.499068 -0.134862 13 1 0 0.860148 1.745891 -1.312349 14 1 0 0.860188 -1.745404 -1.312971 15 1 0 0.718622 -2.208842 0.366907 16 1 0 0.718570 2.208727 0.367693 17 16 0 1.723566 -0.000007 0.149211 18 8 0 2.893284 0.000158 -0.700480 19 8 0 1.901518 -0.000260 1.583513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421787 0.000000 3 C 2.438829 1.391486 0.000000 4 C 2.792476 2.411301 1.403398 0.000000 5 C 2.411301 2.792476 2.430208 1.395110 0.000000 6 C 1.391486 2.438829 2.821556 2.430208 1.403398 7 C 1.492211 2.454032 3.751952 4.278541 3.818579 8 C 2.454032 1.492211 2.558274 3.818579 4.278541 9 H 3.430164 2.158644 1.088309 2.165746 3.415172 10 H 3.881889 3.396629 2.158866 1.089467 2.156998 11 H 3.396629 3.881889 3.416130 2.156998 1.089467 12 H 2.158644 3.430164 3.909850 3.415172 2.165746 13 H 2.165374 3.106884 4.365524 4.848692 4.317298 14 H 3.106883 2.165374 3.034289 4.317298 4.848691 15 H 3.313776 2.168010 2.799932 4.140871 4.828024 16 H 2.168010 3.313775 4.506000 4.828022 4.140871 17 S 2.576905 2.576904 3.915138 4.894617 4.894617 18 O 3.709758 3.709758 5.044651 6.092066 6.092066 19 O 3.279682 3.279681 4.419948 5.311513 5.311514 6 7 8 9 10 6 C 0.000000 7 C 2.558274 0.000000 8 C 3.751952 2.669583 0.000000 9 H 3.909850 4.612016 2.815628 0.000000 10 H 3.416130 5.367250 4.709104 2.486766 0.000000 11 H 2.158866 4.709104 5.367250 4.312800 2.484176 12 H 1.088309 2.815628 4.612016 4.998133 4.312800 13 H 3.034288 1.108458 3.247920 5.210877 5.924628 14 H 4.365522 3.247919 1.108458 3.115008 5.140838 15 H 4.506001 3.608386 1.107873 2.705210 4.878539 16 H 2.799932 1.107873 3.608386 5.421970 5.896962 17 S 3.915138 1.782618 1.782618 4.430375 5.911648 18 O 5.044651 2.653124 2.653124 5.455942 7.105033 19 O 4.419950 2.639443 2.639442 4.881732 6.262871 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140838 3.115006 0.000000 14 H 5.924627 5.210875 3.491296 0.000000 15 H 5.896963 5.421971 4.298819 1.748372 0.000000 16 H 4.878539 2.705211 1.748372 4.298819 4.417569 17 S 5.911648 4.430376 2.435120 2.435120 2.436443 18 O 7.105033 5.455941 2.748747 2.748747 3.278438 19 O 6.262873 4.881735 3.538292 3.538292 2.785176 16 17 18 19 16 H 0.000000 17 S 2.436443 0.000000 18 O 3.278438 1.445758 0.000000 19 O 2.785177 1.445298 2.490025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084693 0.6919571 0.6156334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8798895932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987411043528E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109376 0.000004409 0.000518437 2 6 -0.000109378 -0.000004600 0.000518429 3 6 -0.000170254 0.000028365 -0.000113003 4 6 -0.000231380 -0.000010646 -0.000809192 5 6 -0.000231375 0.000010926 -0.000809164 6 6 -0.000170250 -0.000028330 -0.000112977 7 6 -0.000112065 0.000076337 0.000928701 8 6 -0.000112065 -0.000076674 0.000928692 9 1 -0.000013797 0.000002453 -0.000010300 10 1 -0.000013330 0.000003710 -0.000116448 11 1 -0.000013330 -0.000003669 -0.000116445 12 1 -0.000013796 -0.000002449 -0.000010295 13 1 -0.000018279 0.000055235 0.000117570 14 1 -0.000018277 -0.000055279 0.000117554 15 1 -0.000017888 0.000045040 0.000114242 16 1 -0.000017886 -0.000045079 0.000114224 17 16 0.000403187 -0.000000018 0.000140511 18 8 -0.000805827 0.000000190 -0.001205322 19 8 0.001775367 0.000000079 -0.000195214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775367 RMS 0.000405944 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009539727 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.89799 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721436 0.710852 -0.247621 2 6 0 -0.721419 -0.710781 -0.247873 3 6 0 -1.919290 -1.410664 -0.139355 4 6 0 -3.121593 -0.697606 -0.015300 5 6 0 -3.121609 0.697539 -0.015054 6 6 0 -1.919323 1.410669 -0.138857 7 6 0 0.632653 1.335718 -0.296400 8 6 0 0.632684 -1.335598 -0.296874 9 1 0 -1.925580 -2.498960 -0.137294 10 1 0 -4.059677 -1.242178 0.086562 11 1 0 -4.059706 1.242053 0.086999 12 1 0 -1.925638 2.498965 -0.136411 13 1 0 0.857939 1.755280 -1.297460 14 1 0 0.857979 -1.754798 -1.298084 15 1 0 0.716073 -2.204438 0.385621 16 1 0 0.716022 2.204317 0.386405 17 16 0 1.725239 -0.000007 0.149800 18 8 0 2.886107 0.000160 -0.712085 19 8 0 1.918181 -0.000259 1.582192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421633 0.000000 3 C 2.438730 1.391584 0.000000 4 C 2.792576 2.411451 1.403344 0.000000 5 C 2.411451 2.792576 2.430132 1.395145 0.000000 6 C 1.391584 2.438730 2.821333 2.430132 1.403344 7 C 1.492110 2.454389 3.752291 4.278760 3.818496 8 C 2.454389 1.492110 2.557932 3.818496 4.278760 9 H 3.430019 2.158661 1.088317 2.165689 3.415119 10 H 3.881991 3.396791 2.158861 1.089466 2.157035 11 H 3.396791 3.881991 3.416068 2.157035 1.089466 12 H 2.158661 3.430019 3.909635 3.415119 2.165689 13 H 2.165044 3.110862 4.367769 4.847397 4.312793 14 H 3.110861 2.165044 3.028912 4.312793 4.847396 15 H 3.311547 2.167651 2.801931 4.142338 4.828024 16 H 2.167651 3.311546 4.504373 4.828023 4.142337 17 S 2.578659 2.578659 3.918693 4.899559 4.899560 18 O 3.706100 3.706100 5.040861 6.088090 6.088090 19 O 3.289601 3.289600 4.436119 5.332691 5.332692 6 7 8 9 10 6 C 0.000000 7 C 2.557932 0.000000 8 C 3.752291 2.671316 0.000000 9 H 3.909635 4.612442 2.814887 0.000000 10 H 3.416068 5.367510 4.708928 2.486762 0.000000 11 H 2.158861 4.708927 5.367510 4.312770 2.484231 12 H 1.088317 2.814887 4.612443 4.997925 4.312770 13 H 3.028911 1.108561 3.256599 5.214645 5.923109 14 H 4.367768 3.256598 1.108561 3.106350 5.134527 15 H 4.504374 3.606219 1.107988 2.708969 4.880899 16 H 2.801931 1.107988 3.606218 5.419699 5.897078 17 S 3.918694 1.782414 1.782414 4.433471 5.917114 18 O 5.040861 2.652275 2.652275 5.452368 7.101067 19 O 4.436121 2.639418 2.639417 4.896390 6.286021 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134527 3.106349 0.000000 14 H 5.923107 5.214643 3.510078 0.000000 15 H 5.897079 5.419700 4.304910 1.748478 0.000000 16 H 4.880898 2.708970 1.748478 4.304909 4.408755 17 S 5.917114 4.433472 2.434707 2.434707 2.435886 18 O 7.101067 5.452367 2.745282 2.745282 3.282416 19 O 6.286022 4.896393 3.535311 3.535311 2.781231 16 17 18 19 16 H 0.000000 17 S 2.435887 0.000000 18 O 3.282416 1.445842 0.000000 19 O 2.781232 1.445328 2.490098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098693 0.6908785 0.6145877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8182552532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989475128851E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104144 0.000004871 0.000494082 2 6 -0.000104146 -0.000005052 0.000494075 3 6 -0.000157815 0.000027713 -0.000109610 4 6 -0.000210478 -0.000010528 -0.000773649 5 6 -0.000210475 0.000010796 -0.000773626 6 6 -0.000157812 -0.000027679 -0.000109590 7 6 -0.000106350 0.000072256 0.000893847 8 6 -0.000106349 -0.000072579 0.000893836 9 1 -0.000012766 0.000002400 -0.000009967 10 1 -0.000011079 0.000003680 -0.000111166 11 1 -0.000011079 -0.000003640 -0.000111164 12 1 -0.000012766 -0.000002397 -0.000009964 13 1 -0.000017432 0.000052442 0.000114797 14 1 -0.000017430 -0.000052485 0.000114782 15 1 -0.000017240 0.000044953 0.000109109 16 1 -0.000017238 -0.000044991 0.000109091 17 16 0.000375871 -0.000000018 0.000134993 18 8 -0.000794581 0.000000182 -0.001143508 19 8 0.001693309 0.000000076 -0.000206368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693309 RMS 0.000388361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010070626 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.14230 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722581 0.710775 -0.241200 2 6 0 -0.722565 -0.710706 -0.241452 3 6 0 -1.921255 -1.410555 -0.140804 4 6 0 -3.124426 -0.697622 -0.025366 5 6 0 -3.124443 0.697559 -0.025119 6 6 0 -1.921288 1.410560 -0.140306 7 6 0 0.631152 1.336566 -0.284707 8 6 0 0.631183 -1.336450 -0.285182 9 1 0 -1.927501 -2.498859 -0.138860 10 1 0 -4.063233 -1.242201 0.069540 11 1 0 -4.063262 1.242082 0.069978 12 1 0 -1.927559 2.498864 -0.137977 13 1 0 0.855773 1.764701 -1.282393 14 1 0 0.855813 -1.764225 -1.283020 15 1 0 0.713515 -2.199898 0.404430 16 1 0 0.713463 2.199771 0.405212 17 16 0 1.726853 -0.000007 0.150390 18 8 0 2.878727 0.000162 -0.723612 19 8 0 1.934791 -0.000259 1.580714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421481 0.000000 3 C 2.438635 1.391681 0.000000 4 C 2.792674 2.411598 1.403289 0.000000 5 C 2.411598 2.792674 2.430059 1.395180 0.000000 6 C 1.391681 2.438635 2.821115 2.430059 1.403289 7 C 1.492012 2.454739 3.752621 4.278965 3.818403 8 C 2.454739 1.492012 2.557592 3.818404 4.278965 9 H 3.429877 2.158677 1.088324 2.165633 3.415068 10 H 3.882091 3.396950 2.158855 1.089464 2.157071 11 H 3.396950 3.882091 3.416007 2.157071 1.089464 12 H 2.158677 3.429877 3.909424 3.415068 2.165633 13 H 2.164727 3.114859 4.370052 4.846146 4.308322 14 H 3.114858 2.164727 3.023549 4.308322 4.846145 15 H 3.309264 2.167298 2.803989 4.143833 4.828011 16 H 2.167298 3.309264 4.502702 4.828010 4.143833 17 S 2.580364 2.580364 3.922134 4.904331 4.904332 18 O 3.702311 3.702311 5.036826 6.083773 6.083773 19 O 3.299480 3.299479 4.452151 5.353642 5.353643 6 7 8 9 10 6 C 0.000000 7 C 2.557592 0.000000 8 C 3.752621 2.673016 0.000000 9 H 3.909424 4.612858 2.814155 0.000000 10 H 3.416007 5.367753 4.708742 2.486759 0.000000 11 H 2.158855 4.708742 5.367753 4.312740 2.484283 12 H 1.088324 2.814155 4.612858 4.997723 4.312740 13 H 3.023548 1.108662 3.265273 5.218450 5.921638 14 H 4.370051 3.265273 1.108662 3.097681 5.128249 15 H 4.502703 3.603925 1.108100 2.712841 4.883304 16 H 2.803990 1.108100 3.603925 5.417364 5.897175 17 S 3.922134 1.782217 1.782217 4.436466 5.922388 18 O 5.036825 2.651453 2.651454 5.448565 7.096714 19 O 4.452153 2.639389 2.639388 4.910930 6.308911 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128249 3.097679 0.000000 14 H 5.921637 5.218449 3.528926 0.000000 15 H 5.897176 5.417365 4.310877 1.748585 0.000000 16 H 4.883303 2.712842 1.748585 4.310876 4.399669 17 S 5.922388 4.436466 2.434305 2.434305 2.435347 18 O 7.096714 5.448565 2.741929 2.741930 3.286471 19 O 6.308912 4.910932 3.532244 3.532244 2.777332 16 17 18 19 16 H 0.000000 17 S 2.435347 0.000000 18 O 3.286470 1.445923 0.000000 19 O 2.777333 1.445360 2.490168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5112030 0.6898382 0.6135791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7587358176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000221 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991450086181E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099028 0.000005329 0.000470402 2 6 -0.000099030 -0.000005501 0.000470397 3 6 -0.000145921 0.000027079 -0.000106137 4 6 -0.000190717 -0.000010404 -0.000738852 5 6 -0.000190714 0.000010661 -0.000738832 6 6 -0.000145918 -0.000027046 -0.000106123 7 6 -0.000100757 0.000068248 0.000859239 8 6 -0.000100757 -0.000068559 0.000859228 9 1 -0.000011783 0.000002350 -0.000009629 10 1 -0.000008962 0.000003651 -0.000106008 11 1 -0.000008962 -0.000003613 -0.000106007 12 1 -0.000011782 -0.000002347 -0.000009626 13 1 -0.000016625 0.000049648 0.000111995 14 1 -0.000016624 -0.000049689 0.000111980 15 1 -0.000016592 0.000044814 0.000103989 16 1 -0.000016590 -0.000044850 0.000103972 17 16 0.000349908 -0.000000018 0.000129511 18 8 -0.000782041 0.000000173 -0.001083194 19 8 0.001612895 0.000000073 -0.000216305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612895 RMS 0.000371153 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010642172 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.38661 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723712 0.710700 -0.234807 2 6 0 -0.723695 -0.710633 -0.235058 3 6 0 -1.923151 -1.410449 -0.142270 4 6 0 -3.127124 -0.697637 -0.035418 5 6 0 -3.127140 0.697578 -0.035172 6 6 0 -1.923183 1.410455 -0.141772 7 6 0 0.629658 1.337396 -0.272955 8 6 0 0.629689 -1.337285 -0.273430 9 1 0 -1.929352 -2.498760 -0.140442 10 1 0 -4.066599 -1.242223 0.052561 11 1 0 -4.066628 1.242111 0.052999 12 1 0 -1.929410 2.498765 -0.139558 13 1 0 0.853647 1.774150 -1.267149 14 1 0 0.853688 -1.773680 -1.267780 15 1 0 0.710947 -2.195222 0.423328 16 1 0 0.710896 2.195088 0.424108 17 16 0 1.728408 -0.000007 0.150979 18 8 0 2.871144 0.000164 -0.735061 19 8 0 1.951344 -0.000258 1.579078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421333 0.000000 3 C 2.438542 1.391777 0.000000 4 C 2.792769 2.411741 1.403235 0.000000 5 C 2.411741 2.792769 2.429987 1.395215 0.000000 6 C 1.391777 2.438542 2.820903 2.429987 1.403235 7 C 1.491916 2.455082 3.752940 4.279158 3.818303 8 C 2.455082 1.491916 2.557253 3.818303 4.279158 9 H 3.429738 2.158694 1.088331 2.165578 3.415019 10 H 3.882188 3.397104 2.158849 1.089462 2.157106 11 H 3.397104 3.882188 3.415947 2.157106 1.089462 12 H 2.158694 3.429738 3.909220 3.415019 2.165578 13 H 2.164421 3.118873 4.372371 4.844939 4.303887 14 H 3.118873 2.164421 3.018201 4.303887 4.844938 15 H 3.306928 2.166951 2.806108 4.145358 4.827984 16 H 2.166951 3.306927 4.500987 4.827983 4.145358 17 S 2.582020 2.582019 3.925458 4.908932 4.908933 18 O 3.698392 3.698392 5.032543 6.079115 6.079115 19 O 3.309314 3.309314 4.468041 5.374362 5.374363 6 7 8 9 10 6 C 0.000000 7 C 2.557253 0.000000 8 C 3.752940 2.674681 0.000000 9 H 3.909220 4.613262 2.813432 0.000000 10 H 3.415947 5.367981 4.708548 2.486757 0.000000 11 H 2.158849 4.708548 5.367981 4.312711 2.484334 12 H 1.088331 2.813432 4.613262 4.997525 4.312711 13 H 3.018201 1.108759 3.273937 5.222291 5.920217 14 H 4.372370 3.273937 1.108759 3.089003 5.122008 15 H 4.500987 3.601502 1.108211 2.716827 4.885757 16 H 2.806108 1.108211 3.601502 5.414964 5.897255 17 S 3.925458 1.782027 1.782027 4.439358 5.927469 18 O 5.032543 2.650659 2.650659 5.444534 7.091978 19 O 4.468042 2.639356 2.639356 4.925349 6.331538 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122008 3.089002 0.000000 14 H 5.920216 5.222289 3.547831 0.000000 15 H 5.897256 5.414965 4.316711 1.748690 0.000000 16 H 4.885757 2.716828 1.748690 4.316711 4.390311 17 S 5.927469 4.439358 2.433912 2.433912 2.434825 18 O 7.091978 5.444534 2.738693 2.738694 3.290598 19 O 6.331539 4.925351 3.529089 3.529089 2.773483 16 17 18 19 16 H 0.000000 17 S 2.434825 0.000000 18 O 3.290598 1.445999 0.000000 19 O 2.773484 1.445395 2.490235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124720 0.6888360 0.6126075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7013314525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993337684324E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094041 0.000005802 0.000447381 2 6 -0.000094043 -0.000005966 0.000447376 3 6 -0.000134546 0.000026464 -0.000102591 4 6 -0.000172070 -0.000010258 -0.000704780 5 6 -0.000172069 0.000010503 -0.000704774 6 6 -0.000134544 -0.000026431 -0.000102590 7 6 -0.000095282 0.000064312 0.000824896 8 6 -0.000095281 -0.000064609 0.000824880 9 1 -0.000010846 0.000002301 -0.000009284 10 1 -0.000006973 0.000003622 -0.000100972 11 1 -0.000006974 -0.000003586 -0.000100974 12 1 -0.000010846 -0.000002298 -0.000009285 13 1 -0.000015858 0.000046857 0.000109165 14 1 -0.000015858 -0.000046894 0.000109149 15 1 -0.000015944 0.000044621 0.000098884 16 1 -0.000015944 -0.000044657 0.000098870 17 16 0.000325263 -0.000000015 0.000124068 18 8 -0.000768275 0.000000168 -0.001024360 19 8 0.001534130 0.000000064 -0.000225060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534130 RMS 0.000354311 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011259998 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.63092 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724828 0.710626 -0.228439 2 6 0 -0.724811 -0.710562 -0.228691 3 6 0 -1.924976 -1.410345 -0.143753 4 6 0 -3.129686 -0.697653 -0.045457 5 6 0 -3.129702 0.697597 -0.045211 6 6 0 -1.925009 1.410352 -0.143254 7 6 0 0.628171 1.338208 -0.261145 8 6 0 0.628202 -1.338101 -0.261620 9 1 0 -1.931132 -2.498664 -0.142038 10 1 0 -4.069776 -1.242244 0.035623 11 1 0 -4.069805 1.242138 0.036061 12 1 0 -1.931190 2.498670 -0.141155 13 1 0 0.851562 1.783623 -1.251730 14 1 0 0.851603 -1.783158 -1.252364 15 1 0 0.708372 -2.190409 0.442309 16 1 0 0.708321 2.190267 0.443088 17 16 0 1.729903 -0.000007 0.151568 18 8 0 2.863360 0.000166 -0.746428 19 8 0 1.967839 -0.000258 1.577281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421188 0.000000 3 C 2.438452 1.391872 0.000000 4 C 2.792861 2.411879 1.403181 0.000000 5 C 2.411879 2.792861 2.429917 1.395250 0.000000 6 C 1.391872 2.438452 2.820697 2.429917 1.403181 7 C 1.491823 2.455417 3.753251 4.279339 3.818196 8 C 2.455417 1.491823 2.556918 3.818196 4.279339 9 H 3.429603 2.158710 1.088337 2.165525 3.414971 10 H 3.882282 3.397254 2.158842 1.089460 2.157141 11 H 3.397254 3.882282 3.415888 2.157141 1.089460 12 H 2.158710 3.429603 3.909021 3.414971 2.165525 13 H 2.164129 3.122903 4.374725 4.843776 4.299489 14 H 3.122902 2.164128 3.012872 4.299489 4.843775 15 H 3.304538 2.166611 2.808289 4.146917 4.827946 16 H 2.166611 3.304537 4.499227 4.827945 4.146917 17 S 2.583624 2.583624 3.928666 4.913363 4.913363 18 O 3.694342 3.694342 5.028014 6.074118 6.074118 19 O 3.319102 3.319101 4.483783 5.394849 5.394849 6 7 8 9 10 6 C 0.000000 7 C 2.556918 0.000000 8 C 3.753251 2.676310 0.000000 9 H 3.909021 4.613655 2.812721 0.000000 10 H 3.415888 5.368195 4.708348 2.486755 0.000000 11 H 2.158842 4.708348 5.368195 4.312683 2.484382 12 H 1.088337 2.812721 4.613655 4.997334 4.312683 13 H 3.012872 1.108854 3.282586 5.226164 5.918845 14 H 4.374724 3.282586 1.108854 3.080323 5.115806 15 H 4.499228 3.598947 1.108320 2.720931 4.888262 16 H 2.808289 1.108320 3.598947 5.412501 5.897319 17 S 3.928666 1.781844 1.781844 4.442147 5.932359 18 O 5.028014 2.649892 2.649892 5.440275 7.086859 19 O 4.483784 2.639320 2.639320 4.939642 6.353899 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115806 3.080321 0.000000 14 H 5.918844 5.226163 3.566782 0.000000 15 H 5.897320 5.412502 4.322407 1.748796 0.000000 16 H 4.888262 2.720932 1.748796 4.322407 4.380676 17 S 5.932359 4.442148 2.433529 2.433529 2.434321 18 O 7.086859 5.440275 2.735577 2.735578 3.294797 19 O 6.353900 4.939644 3.525849 3.525849 2.769689 16 17 18 19 16 H 0.000000 17 S 2.434321 0.000000 18 O 3.294797 1.446071 0.000000 19 O 2.769690 1.445431 2.490298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136780 0.6878718 0.6116727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6460427691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995139658696E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089155 0.000006216 0.000424994 2 6 -0.000089155 -0.000006369 0.000424989 3 6 -0.000123756 0.000025870 -0.000098974 4 6 -0.000154468 -0.000010162 -0.000671454 5 6 -0.000154467 0.000010395 -0.000671436 6 6 -0.000123754 -0.000025839 -0.000098973 7 6 -0.000089940 0.000060479 0.000790823 8 6 -0.000089939 -0.000060762 0.000790806 9 1 -0.000009954 0.000002253 -0.000008939 10 1 -0.000005111 0.000003594 -0.000096057 11 1 -0.000005111 -0.000003560 -0.000096055 12 1 -0.000009954 -0.000002250 -0.000008936 13 1 -0.000015128 0.000044064 0.000106302 14 1 -0.000015126 -0.000044107 0.000106288 15 1 -0.000015298 0.000044374 0.000093806 16 1 -0.000015295 -0.000044406 0.000093786 17 16 0.000301928 -0.000000018 0.000118650 18 8 -0.000753327 0.000000160 -0.000967005 19 8 0.001457012 0.000000066 -0.000232616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457012 RMS 0.000337830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011925191 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.87524 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725928 0.710555 -0.222098 2 6 0 -0.725912 -0.710492 -0.222350 3 6 0 -1.926731 -1.410245 -0.145252 4 6 0 -3.132112 -0.697669 -0.055483 5 6 0 -3.132128 0.697616 -0.055236 6 6 0 -1.926764 1.410252 -0.144753 7 6 0 0.626692 1.339001 -0.249278 8 6 0 0.626723 -1.338898 -0.249754 9 1 0 -1.932841 -2.498571 -0.143649 10 1 0 -4.072765 -1.242265 0.018726 11 1 0 -4.072794 1.242164 0.019165 12 1 0 -1.932899 2.498577 -0.142765 13 1 0 0.849518 1.793114 -1.236137 14 1 0 0.849559 -1.792655 -1.236774 15 1 0 0.705789 -2.185456 0.461369 16 1 0 0.705739 2.185308 0.462145 17 16 0 1.731340 -0.000007 0.152157 18 8 0 2.855377 0.000168 -0.757711 19 8 0 1.984270 -0.000257 1.575325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421047 0.000000 3 C 2.438365 1.391964 0.000000 4 C 2.792951 2.412013 1.403128 0.000000 5 C 2.412013 2.792951 2.429849 1.395285 0.000000 6 C 1.391964 2.438365 2.820497 2.429849 1.403128 7 C 1.491732 2.455745 3.753551 4.279508 3.818083 8 C 2.455745 1.491732 2.556587 3.818083 4.279508 9 H 3.429472 2.158726 1.088344 2.165473 3.414925 10 H 3.882373 3.397400 2.158835 1.089459 2.157175 11 H 3.397400 3.882373 3.415830 2.157175 1.089459 12 H 2.158726 3.429472 3.908828 3.414925 2.165473 13 H 2.163848 3.126946 4.377111 4.842656 4.295131 14 H 3.126945 2.163848 3.007564 4.295131 4.842656 15 H 3.302093 2.166277 2.810534 4.148510 4.827898 16 H 2.166277 3.302093 4.497425 4.827897 4.148510 17 S 2.585175 2.585175 3.931756 4.917623 4.917623 18 O 3.690159 3.690160 5.023239 6.068783 6.068783 19 O 3.328838 3.328837 4.499376 5.415098 5.415098 6 7 8 9 10 6 C 0.000000 7 C 2.556587 0.000000 8 C 3.753551 2.677898 0.000000 9 H 3.908828 4.614035 2.812022 0.000000 10 H 3.415830 5.368394 4.708143 2.486754 0.000000 11 H 2.158835 4.708143 5.368394 4.312656 2.484429 12 H 1.088344 2.812022 4.614035 4.997148 4.312656 13 H 3.007564 1.108946 3.291214 5.230068 5.917523 14 H 4.377110 3.291213 1.108946 3.071643 5.109646 15 H 4.497425 3.596258 1.108426 2.725153 4.890820 16 H 2.810534 1.108426 3.596258 5.409973 5.897370 17 S 3.931756 1.781667 1.781667 4.444834 5.937057 18 O 5.023238 2.649153 2.649154 5.435789 7.081359 19 O 4.499377 2.639281 2.639281 4.953808 6.375991 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109646 3.071642 0.000000 14 H 5.917522 5.230067 3.585769 0.000000 15 H 5.897371 5.409974 4.327956 1.748900 0.000000 16 H 4.890820 2.725154 1.748900 4.327956 4.370764 17 S 5.937057 4.444834 2.433157 2.433157 2.433835 18 O 7.081359 5.435788 2.732585 2.732585 3.299065 19 O 6.375992 4.953809 3.522522 3.522522 2.765955 16 17 18 19 16 H 0.000000 17 S 2.433835 0.000000 18 O 3.299065 1.446139 0.000000 19 O 2.765955 1.445469 2.490358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148225 0.6869455 0.6107746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5928697973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996857708259E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084390 0.000006616 0.000403217 2 6 -0.000084390 -0.000006764 0.000403213 3 6 -0.000113479 0.000025296 -0.000095303 4 6 -0.000137902 -0.000010063 -0.000638829 5 6 -0.000137900 0.000010286 -0.000638817 6 6 -0.000113478 -0.000025266 -0.000095296 7 6 -0.000084721 0.000056743 0.000757026 8 6 -0.000084720 -0.000057016 0.000757016 9 1 -0.000009109 0.000002207 -0.000008589 10 1 -0.000003368 0.000003566 -0.000091256 11 1 -0.000003369 -0.000003534 -0.000091256 12 1 -0.000009109 -0.000002204 -0.000008587 13 1 -0.000014458 0.000041283 0.000103412 14 1 -0.000014457 -0.000041319 0.000103400 15 1 -0.000014653 0.000044071 0.000088750 16 1 -0.000014651 -0.000044101 0.000088735 17 16 0.000279837 -0.000000016 0.000113260 18 8 -0.000737226 0.000000146 -0.000911128 19 8 0.001381541 0.000000069 -0.000238968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381541 RMS 0.000321700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012643510 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.11955 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727013 0.710485 -0.215782 2 6 0 -0.726996 -0.710425 -0.216034 3 6 0 -1.928415 -1.410148 -0.146765 4 6 0 -3.134404 -0.697684 -0.065494 5 6 0 -3.134420 0.697635 -0.065248 6 6 0 -1.928447 1.410156 -0.146266 7 6 0 0.625221 1.339772 -0.237357 8 6 0 0.625252 -1.339673 -0.237833 9 1 0 -1.934479 -2.498481 -0.145274 10 1 0 -4.075567 -1.242284 0.001870 11 1 0 -4.075596 1.242189 0.002310 12 1 0 -1.934537 2.498487 -0.144389 13 1 0 0.847511 1.802618 -1.220372 14 1 0 0.847553 -1.802165 -1.221012 15 1 0 0.703202 -2.180363 0.480499 16 1 0 0.703151 2.180209 0.481273 17 16 0 1.732718 -0.000007 0.152744 18 8 0 2.847194 0.000169 -0.768908 19 8 0 2.000637 -0.000256 1.573207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420910 0.000000 3 C 2.438281 1.392055 0.000000 4 C 2.793037 2.412143 1.403075 0.000000 5 C 2.412143 2.793037 2.429783 1.395319 0.000000 6 C 1.392055 2.438281 2.820304 2.429783 1.403075 7 C 1.491644 2.456065 3.753841 4.279666 3.817965 8 C 2.456065 1.491644 2.556261 3.817965 4.279666 9 H 3.429345 2.158741 1.088350 2.165422 3.414882 10 H 3.882460 3.397541 2.158828 1.089457 2.157209 11 H 3.397541 3.882460 3.415773 2.157209 1.089457 12 H 2.158741 3.429345 3.908641 3.414882 2.165422 13 H 2.163581 3.130999 4.379528 4.841580 4.290813 14 H 3.130999 2.163581 3.002279 4.290813 4.841580 15 H 3.299594 2.165951 2.812845 4.150140 4.827841 16 H 2.165951 3.299594 4.495579 4.827841 4.150140 17 S 2.586674 2.586674 3.934729 4.921712 4.921712 18 O 3.685845 3.685845 5.018216 6.063110 6.063110 19 O 3.338519 3.338518 4.514814 5.435107 5.435108 6 7 8 9 10 6 C 0.000000 7 C 2.556261 0.000000 8 C 3.753841 2.679445 0.000000 9 H 3.908641 4.614404 2.811338 0.000000 10 H 3.415773 5.368580 4.707934 2.486753 0.000000 11 H 2.158828 4.707934 5.368580 4.312630 2.484473 12 H 1.088350 2.811338 4.614404 4.996968 4.312630 13 H 3.002278 1.109034 3.299815 5.234000 5.916250 14 H 4.379527 3.299815 1.109034 3.062967 5.103530 15 H 4.495580 3.593432 1.108529 2.729496 4.893436 16 H 2.812845 1.108529 3.593432 5.407383 5.897409 17 S 3.934729 1.781498 1.781498 4.447417 5.941565 18 O 5.018216 2.648442 2.648442 5.431074 7.075480 19 O 4.514815 2.639240 2.639240 4.967840 6.397811 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103530 3.062966 0.000000 14 H 5.916249 5.233999 3.604783 0.000000 15 H 5.897410 5.407383 4.333351 1.749003 0.000000 16 H 4.893435 2.729497 1.749003 4.333351 4.360572 17 S 5.941565 4.447417 2.432796 2.432796 2.433368 18 O 7.075480 5.431074 2.729720 2.729720 3.303399 19 O 6.397812 4.967842 3.519111 3.519110 2.762285 16 17 18 19 16 H 0.000000 17 S 2.433368 0.000000 18 O 3.303399 1.446202 0.000000 19 O 2.762285 1.445509 2.490415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159073 0.6860570 0.6099131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5418127787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000196 0.000000 0.000373 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998493492461E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079798 0.000007089 0.000382063 2 6 -0.000079799 -0.000007228 0.000382054 3 6 -0.000103647 0.000024742 -0.000091579 4 6 -0.000122382 -0.000009895 -0.000606890 5 6 -0.000122382 0.000010107 -0.000606888 6 6 -0.000103646 -0.000024712 -0.000091587 7 6 -0.000079615 0.000053078 0.000723522 8 6 -0.000079615 -0.000053338 0.000723505 9 1 -0.000008308 0.000002164 -0.000008234 10 1 -0.000001741 0.000003540 -0.000086572 11 1 -0.000001741 -0.000003509 -0.000086575 12 1 -0.000008308 -0.000002161 -0.000008237 13 1 -0.000013800 0.000038519 0.000100496 14 1 -0.000013800 -0.000038554 0.000100483 15 1 -0.000014009 0.000043711 0.000083721 16 1 -0.000014009 -0.000043742 0.000083706 17 16 0.000258907 -0.000000014 0.000107922 18 8 -0.000720016 0.000000144 -0.000856701 19 8 0.001307710 0.000000059 -0.000244210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307710 RMS 0.000305912 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013425539 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.36386 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728080 0.710417 -0.209490 2 6 0 -0.728064 -0.710360 -0.209742 3 6 0 -1.930026 -1.410055 -0.148293 4 6 0 -3.136561 -0.697699 -0.075492 5 6 0 -3.136577 0.697653 -0.075245 6 6 0 -1.930059 1.410063 -0.147794 7 6 0 0.623758 1.340521 -0.225383 8 6 0 0.623789 -1.340427 -0.225859 9 1 0 -1.936045 -2.498393 -0.146911 10 1 0 -4.078184 -1.242303 -0.014944 11 1 0 -4.078212 1.242214 -0.014505 12 1 0 -1.936102 2.498401 -0.146027 13 1 0 0.845543 1.812130 -1.204435 14 1 0 0.845585 -1.811683 -1.205079 15 1 0 0.700610 -2.175130 0.499695 16 1 0 0.700559 2.174969 0.500468 17 16 0 1.734036 -0.000007 0.153331 18 8 0 2.838814 0.000171 -0.780017 19 8 0 2.016935 -0.000256 1.570929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420777 0.000000 3 C 2.438200 1.392143 0.000000 4 C 2.793121 2.412269 1.403024 0.000000 5 C 2.412269 2.793121 2.429719 1.395352 0.000000 6 C 1.392143 2.438200 2.820117 2.429719 1.403024 7 C 1.491559 2.456375 3.754121 4.279814 3.817844 8 C 2.456375 1.491559 2.555941 3.817844 4.279814 9 H 3.429221 2.158757 1.088356 2.165373 3.414839 10 H 3.882545 3.397678 2.158820 1.089455 2.157241 11 H 3.397678 3.882545 3.415718 2.157241 1.089455 12 H 2.158757 3.429221 3.908461 3.414839 2.165373 13 H 2.163326 3.135061 4.381974 4.840548 4.286538 14 H 3.135061 2.163326 2.997018 4.286538 4.840548 15 H 3.297042 2.165632 2.815222 4.151809 4.827778 16 H 2.165632 3.297041 4.493691 4.827778 4.151809 17 S 2.588118 2.588118 3.937583 4.925631 4.925631 18 O 3.681397 3.681397 5.012948 6.057101 6.057101 19 O 3.348142 3.348142 4.530095 5.454873 5.454874 6 7 8 9 10 6 C 0.000000 7 C 2.555941 0.000000 8 C 3.754121 2.680948 0.000000 9 H 3.908461 4.614760 2.810670 0.000000 10 H 3.415718 5.368754 4.707723 2.486753 0.000000 11 H 2.158820 4.707723 5.368754 4.312604 2.484516 12 H 1.088356 2.810670 4.614760 4.996794 4.312604 13 H 2.997018 1.109120 3.308384 5.237958 5.915026 14 H 4.381974 3.308384 1.109120 3.054301 5.097461 15 H 4.493692 3.590467 1.108630 2.733961 4.896109 16 H 2.815222 1.108630 3.590467 5.404729 5.897438 17 S 3.937584 1.781336 1.781336 4.449895 5.945882 18 O 5.012948 2.647759 2.647759 5.426133 7.069224 19 O 4.530096 2.639197 2.639197 4.981738 6.419357 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097461 3.054300 0.000000 14 H 5.915026 5.237957 3.623813 0.000000 15 H 5.897439 5.404729 4.338585 1.749104 0.000000 16 H 4.896109 2.733962 1.749104 4.338584 4.350099 17 S 5.945882 4.449896 2.432445 2.432445 2.432920 18 O 7.069224 5.426133 2.726986 2.726986 3.307797 19 O 6.419358 4.981739 3.515615 3.515615 2.758683 16 17 18 19 16 H 0.000000 17 S 2.432920 0.000000 18 O 3.307797 1.446262 0.000000 19 O 2.758683 1.445550 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169338 0.6852061 0.6090880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4928706279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100004862839 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075299 0.000007445 0.000361470 2 6 -0.000075298 -0.000007575 0.000361472 3 6 -0.000094423 0.000024209 -0.000087799 4 6 -0.000107785 -0.000009821 -0.000575650 5 6 -0.000107784 0.000010022 -0.000575634 6 6 -0.000094421 -0.000024181 -0.000087797 7 6 -0.000074647 0.000049554 0.000690298 8 6 -0.000074645 -0.000049800 0.000690285 9 1 -0.000007549 0.000002122 -0.000007882 10 1 -0.000000228 0.000003513 -0.000082008 11 1 -0.000000227 -0.000003484 -0.000082004 12 1 -0.000007549 -0.000002119 -0.000007877 13 1 -0.000013171 0.000035760 0.000097546 14 1 -0.000013169 -0.000035798 0.000097535 15 1 -0.000013370 0.000043296 0.000078730 16 1 -0.000013368 -0.000043323 0.000078711 17 16 0.000239195 -0.000000017 0.000102668 18 8 -0.000701756 0.000000129 -0.000803724 19 8 0.001235493 0.000000068 -0.000248341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235493 RMS 0.000290459 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014269243 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.60817 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729130 0.710351 -0.203221 2 6 0 -0.729114 -0.710296 -0.203473 3 6 0 -1.931566 -1.409964 -0.149834 4 6 0 -3.138583 -0.697714 -0.085475 5 6 0 -3.138599 0.697672 -0.085228 6 6 0 -1.931598 1.409973 -0.149335 7 6 0 0.622303 1.341247 -0.213359 8 6 0 0.622334 -1.341157 -0.213835 9 1 0 -1.937538 -2.498309 -0.148559 10 1 0 -4.080615 -1.242320 -0.031720 11 1 0 -4.080644 1.242237 -0.031280 12 1 0 -1.937595 2.498317 -0.147675 13 1 0 0.843612 1.821645 -1.188330 14 1 0 0.843654 -1.821204 -1.188976 15 1 0 0.698015 -2.169756 0.518951 16 1 0 0.697964 2.169588 0.519721 17 16 0 1.735295 -0.000007 0.153916 18 8 0 2.830237 0.000173 -0.791036 19 8 0 2.033161 -0.000255 1.568489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420648 0.000000 3 C 2.438122 1.392230 0.000000 4 C 2.793202 2.412390 1.402973 0.000000 5 C 2.412390 2.793202 2.429657 1.395386 0.000000 6 C 1.392230 2.438122 2.819937 2.429657 1.402973 7 C 1.491478 2.456676 3.754391 4.279951 3.817721 8 C 2.456676 1.491478 2.555628 3.817721 4.279951 9 H 3.429102 2.158772 1.088362 2.165325 3.414799 10 H 3.882627 3.397809 2.158812 1.089454 2.157273 11 H 3.397809 3.882627 3.415664 2.157273 1.089454 12 H 2.158772 3.429102 3.908287 3.414799 2.165325 13 H 2.163084 3.139130 4.384448 4.839560 4.282308 14 H 3.139130 2.163084 2.991785 4.282307 4.839559 15 H 3.294434 2.165321 2.817667 4.153519 4.827710 16 H 2.165321 3.294434 4.491762 4.827709 4.153519 17 S 2.589508 2.589508 3.940319 4.929381 4.929381 18 O 3.676816 3.676816 5.007434 6.050758 6.050758 19 O 3.357703 3.357703 4.545214 5.474393 5.474394 6 7 8 9 10 6 C 0.000000 7 C 2.555628 0.000000 8 C 3.754391 2.682405 0.000000 9 H 3.908287 4.615104 2.810019 0.000000 10 H 3.415664 5.368916 4.707512 2.486753 0.000000 11 H 2.158812 4.707512 5.368916 4.312580 2.484557 12 H 1.088362 2.810019 4.615104 4.996627 4.312580 13 H 2.991785 1.109202 3.316915 5.241939 5.913852 14 H 4.384448 3.316915 1.109202 3.045647 5.091441 15 H 4.491762 3.587361 1.108728 2.738549 4.898844 16 H 2.817668 1.108728 3.587361 5.402012 5.897459 17 S 3.940319 1.781181 1.781181 4.452270 5.950010 18 O 5.007433 2.647104 2.647104 5.420965 7.062593 19 O 4.545215 2.639153 2.639153 4.995496 6.440625 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091441 3.045647 0.000000 14 H 5.913852 5.241939 3.642849 0.000000 15 H 5.897459 5.402013 4.343650 1.749204 0.000000 16 H 4.898844 2.738550 1.749204 4.343650 4.339344 17 S 5.950010 4.452270 2.432106 2.432106 2.432491 18 O 7.062593 5.420965 2.724386 2.724386 3.312255 19 O 6.440626 4.995497 3.512036 3.512036 2.755156 16 17 18 19 16 H 0.000000 17 S 2.432491 0.000000 18 O 3.312255 1.446317 0.000000 19 O 2.755156 1.445593 2.490520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5179037 0.6843928 0.6082992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4460436166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100152468804 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070960 0.000007861 0.000341466 2 6 -0.000070961 -0.000007987 0.000341458 3 6 -0.000085627 0.000023698 -0.000083992 4 6 -0.000094168 -0.000009684 -0.000545065 5 6 -0.000094167 0.000009875 -0.000545057 6 6 -0.000085627 -0.000023671 -0.000083991 7 6 -0.000069792 0.000046116 0.000657367 8 6 -0.000069791 -0.000046353 0.000657358 9 1 -0.000006833 0.000002081 -0.000007524 10 1 0.000001183 0.000003489 -0.000077538 11 1 0.000001183 -0.000003461 -0.000077540 12 1 -0.000006833 -0.000002079 -0.000007524 13 1 -0.000012575 0.000033029 0.000094571 14 1 -0.000012575 -0.000033061 0.000094561 15 1 -0.000012732 0.000042822 0.000073768 16 1 -0.000012731 -0.000042848 0.000073754 17 16 0.000220558 -0.000000014 0.000097469 18 8 -0.000682445 0.000000121 -0.000752181 19 8 0.001164891 0.000000064 -0.000251361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164891 RMS 0.000275331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015187375 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.85248 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730162 0.710288 -0.196976 2 6 0 -0.730146 -0.710235 -0.197227 3 6 0 -1.933032 -1.409877 -0.151388 4 6 0 -3.140471 -0.697728 -0.095444 5 6 0 -3.140487 0.697690 -0.095197 6 6 0 -1.933065 1.409886 -0.150889 7 6 0 0.620858 1.341949 -0.201285 8 6 0 0.620889 -1.341863 -0.201762 9 1 0 -1.938958 -2.498228 -0.150219 10 1 0 -4.082862 -1.242337 -0.048456 11 1 0 -4.082891 1.242260 -0.048016 12 1 0 -1.939016 2.498237 -0.149334 13 1 0 0.841718 1.831158 -1.172057 14 1 0 0.841760 -1.830722 -1.172707 15 1 0 0.695418 -2.164241 0.538259 16 1 0 0.695368 2.164066 0.539027 17 16 0 1.736496 -0.000007 0.154500 18 8 0 2.821465 0.000175 -0.801963 19 8 0 2.049313 -0.000254 1.565886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420523 0.000000 3 C 2.438048 1.392313 0.000000 4 C 2.793279 2.412506 1.402924 0.000000 5 C 2.412506 2.793279 2.429598 1.395418 0.000000 6 C 1.392313 2.438048 2.819764 2.429598 1.402924 7 C 1.491399 2.456967 3.754650 4.280080 3.817596 8 C 2.456967 1.491399 2.555323 3.817596 4.280080 9 H 3.428987 2.158786 1.088368 2.165279 3.414761 10 H 3.882705 3.397936 2.158804 1.089453 2.157303 11 H 3.397936 3.882705 3.415612 2.157303 1.089453 12 H 2.158786 3.428987 3.908119 3.414761 2.165279 13 H 2.162855 3.143203 4.386948 4.838614 4.278123 14 H 3.143203 2.162855 2.986582 4.278123 4.838614 15 H 3.291772 2.165019 2.820182 4.155272 4.827637 16 H 2.165019 3.291772 4.489792 4.827637 4.155272 17 S 2.590841 2.590841 3.942935 4.932960 4.932960 18 O 3.672101 3.672101 5.001673 6.044081 6.044081 19 O 3.367200 3.367200 4.560169 5.493665 5.493665 6 7 8 9 10 6 C 0.000000 7 C 2.555323 0.000000 8 C 3.754650 2.683813 0.000000 9 H 3.908119 4.615434 2.809387 0.000000 10 H 3.415612 5.369066 4.707301 2.486754 0.000000 11 H 2.158804 4.707301 5.369066 4.312556 2.484596 12 H 1.088368 2.809387 4.615434 4.996465 4.312556 13 H 2.986582 1.109280 3.325403 5.245941 5.912727 14 H 4.386948 3.325403 1.109280 3.037012 5.085473 15 H 4.489792 3.584111 1.108824 2.743262 4.901643 16 H 2.820182 1.108824 3.584111 5.399233 5.897474 17 S 3.942935 1.781033 1.781033 4.454540 5.953948 18 O 5.001673 2.646477 2.646477 5.415572 7.055589 19 O 4.560170 2.639108 2.639108 5.009112 6.461613 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085473 3.037011 0.000000 14 H 5.912726 5.245941 3.661880 0.000000 15 H 5.897474 5.399234 4.348540 1.749302 0.000000 16 H 4.901643 2.743263 1.749302 4.348540 4.328307 17 S 5.953948 4.454540 2.431779 2.431779 2.432082 18 O 7.055589 5.415571 2.721923 2.721923 3.316771 19 O 6.461613 5.009113 3.508375 3.508375 2.751706 16 17 18 19 16 H 0.000000 17 S 2.432082 0.000000 18 O 3.316771 1.446367 0.000000 19 O 2.751706 1.445637 2.490568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188185 0.6836168 0.6075467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4013312109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100292319587 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066754 0.000008245 0.000321995 2 6 -0.000066754 -0.000008361 0.000321991 3 6 -0.000077337 0.000023208 -0.000080148 4 6 -0.000081453 -0.000009567 -0.000515134 5 6 -0.000081453 0.000009747 -0.000515126 6 6 -0.000077336 -0.000023181 -0.000080152 7 6 -0.000065063 0.000042807 0.000624733 8 6 -0.000065063 -0.000043031 0.000624721 9 1 -0.000006158 0.000002042 -0.000007165 10 1 0.000002489 0.000003465 -0.000073174 11 1 0.000002489 -0.000003439 -0.000073175 12 1 -0.000006158 -0.000002040 -0.000007165 13 1 -0.000012009 0.000030313 0.000091567 14 1 -0.000012008 -0.000030346 0.000091557 15 1 -0.000012097 0.000042290 0.000068848 16 1 -0.000012096 -0.000042314 0.000068833 17 16 0.000203021 -0.000000014 0.000092345 18 8 -0.000662135 0.000000114 -0.000702053 19 8 0.001095876 0.000000061 -0.000253298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095876 RMS 0.000260516 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016187635 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.09680 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731176 0.710227 -0.190751 2 6 0 -0.731160 -0.710176 -0.191003 3 6 0 -1.934425 -1.409794 -0.152954 4 6 0 -3.142225 -0.697742 -0.105399 5 6 0 -3.142241 0.697707 -0.105152 6 6 0 -1.934458 1.409804 -0.152455 7 6 0 0.619421 1.342626 -0.189165 8 6 0 0.619452 -1.342544 -0.189642 9 1 0 -1.940306 -2.498151 -0.151888 10 1 0 -4.084926 -1.242352 -0.065153 11 1 0 -4.084955 1.242281 -0.064714 12 1 0 -1.940364 2.498160 -0.151003 13 1 0 0.839859 1.840663 -1.155620 14 1 0 0.839901 -1.840233 -1.156273 15 1 0 0.692821 -2.158584 0.557615 16 1 0 0.692771 2.158402 0.558381 17 16 0 1.737637 -0.000007 0.155081 18 8 0 2.812499 0.000177 -0.812796 19 8 0 2.065388 -0.000254 1.563121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420403 0.000000 3 C 2.437976 1.392394 0.000000 4 C 2.793353 2.412617 1.402875 0.000000 5 C 2.412617 2.793353 2.429540 1.395450 0.000000 6 C 1.392394 2.437976 2.819598 2.429540 1.402875 7 C 1.491323 2.457248 3.754898 4.280199 3.817471 8 C 2.457248 1.491323 2.555026 3.817471 4.280199 9 H 3.428876 2.158800 1.088373 2.165235 3.414724 10 H 3.882780 3.398058 2.158796 1.089451 2.157333 11 H 3.398058 3.882780 3.415562 2.157333 1.089451 12 H 2.158800 3.428876 3.907959 3.414724 2.165235 13 H 2.162639 3.147279 4.389472 4.837712 4.273985 14 H 3.147279 2.162639 2.981411 4.273985 4.837712 15 H 3.289057 2.164725 2.822768 4.157069 4.827563 16 H 2.164725 3.289056 4.487781 4.827562 4.157069 17 S 2.592117 2.592117 3.945431 4.936369 4.936369 18 O 3.667252 3.667252 4.995668 6.037072 6.037072 19 O 3.376629 3.376628 4.574956 5.512684 5.512684 6 7 8 9 10 6 C 0.000000 7 C 2.555026 0.000000 8 C 3.754898 2.685170 0.000000 9 H 3.907959 4.615751 2.808775 0.000000 10 H 3.415562 5.369206 4.707092 2.486755 0.000000 11 H 2.158796 4.707092 5.369206 4.312534 2.484633 12 H 1.088373 2.808775 4.615751 4.996311 4.312534 13 H 2.981411 1.109355 3.333842 5.249962 5.911650 14 H 4.389471 3.333842 1.109355 3.028398 5.079559 15 H 4.487781 3.580717 1.108916 2.748101 4.904507 16 H 2.822768 1.108916 3.580717 5.396393 5.897483 17 S 3.945431 1.780892 1.780892 4.456705 5.957698 18 O 4.995668 2.645878 2.645878 5.409953 7.048213 19 O 4.574957 2.639063 2.639063 5.022582 6.482318 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079559 3.028398 0.000000 14 H 5.911649 5.249961 3.680896 0.000000 15 H 5.897484 5.396393 4.353248 1.749398 0.000000 16 H 4.904507 2.748101 1.749398 4.353248 4.316985 17 S 5.957698 4.456705 2.431463 2.431463 2.431692 18 O 7.048213 5.409953 2.719600 2.719600 3.321341 19 O 6.482319 5.022583 3.504633 3.504633 2.748340 16 17 18 19 16 H 0.000000 17 S 2.431692 0.000000 18 O 3.321341 1.446414 0.000000 19 O 2.748340 1.445682 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196797 0.6828782 0.6068303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3587321074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100424562580 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062691 0.000008619 0.000303046 2 6 -0.000062691 -0.000008729 0.000303041 3 6 -0.000069520 0.000022740 -0.000076279 4 6 -0.000069626 -0.000009447 -0.000485829 5 6 -0.000069626 0.000009617 -0.000485824 6 6 -0.000069519 -0.000022715 -0.000076283 7 6 -0.000060453 0.000039621 0.000592391 8 6 -0.000060453 -0.000039833 0.000592379 9 1 -0.000005524 0.000002005 -0.000006805 10 1 0.000003696 0.000003442 -0.000068909 11 1 0.000003696 -0.000003417 -0.000068911 12 1 -0.000005524 -0.000002003 -0.000006805 13 1 -0.000011471 0.000027622 0.000088533 14 1 -0.000011470 -0.000027653 0.000088524 15 1 -0.000011466 0.000041700 0.000063969 16 1 -0.000011465 -0.000041723 0.000063954 17 16 0.000186547 -0.000000013 0.000087295 18 8 -0.000640867 0.000000107 -0.000653310 19 8 0.001028427 0.000000060 -0.000254178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028427 RMS 0.000246006 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 = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017283414 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.34111 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732171 0.710168 -0.184548 2 6 0 -0.732154 -0.710120 -0.184799 3 6 0 -1.935745 -1.409714 -0.154531 4 6 0 -3.143846 -0.697756 -0.115339 5 6 0 -3.143862 0.697724 -0.115092 6 6 0 -1.935777 1.409724 -0.154031 7 6 0 0.617994 1.343276 -0.177000 8 6 0 0.618025 -1.343199 -0.177477 9 1 0 -1.941580 -2.498077 -0.153567 10 1 0 -4.086807 -1.242367 -0.081813 11 1 0 -4.086836 1.242302 -0.081373 12 1 0 -1.941638 2.498086 -0.152682 13 1 0 0.838034 1.850155 -1.139020 14 1 0 0.838076 -1.849731 -1.139677 15 1 0 0.690225 -2.152785 0.577011 16 1 0 0.690175 2.152596 0.577775 17 16 0 1.738720 -0.000008 0.155661 18 8 0 2.803340 0.000178 -0.823532 19 8 0 2.081383 -0.000253 1.560193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420288 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412723 1.402829 0.000000 5 C 2.412723 2.793424 2.429486 1.395481 0.000000 6 C 1.392472 2.437908 2.819439 2.429486 1.402829 7 C 1.491250 2.457518 3.755136 4.280310 3.817346 8 C 2.457518 1.491250 2.554739 3.817346 4.280310 9 H 3.428770 2.158814 1.088378 2.165192 3.414690 10 H 3.882852 3.398175 2.158787 1.089450 2.157361 11 H 3.398175 3.882852 3.415514 2.157361 1.089450 12 H 2.158814 3.428770 3.907805 3.414690 2.165192 13 H 2.162436 3.151354 4.392017 4.836852 4.269897 14 H 3.151354 2.162436 2.976275 4.269897 4.836852 15 H 3.286287 2.164440 2.825425 4.158913 4.827487 16 H 2.164440 3.286287 4.485731 4.827487 4.158913 17 S 2.593336 2.593336 3.947807 4.939609 4.939609 18 O 3.662270 3.662270 4.989417 6.029732 6.029732 19 O 3.385986 3.385986 4.589572 5.531449 5.531450 6 7 8 9 10 6 C 0.000000 7 C 2.554739 0.000000 8 C 3.755136 2.686475 0.000000 9 H 3.907805 4.616055 2.808184 0.000000 10 H 3.415514 5.369336 4.706885 2.486756 0.000000 11 H 2.158787 4.706885 5.369336 4.312512 2.484669 12 H 1.088378 2.808184 4.616055 4.996163 4.312512 13 H 2.976275 1.109426 3.342226 5.253998 5.910621 14 H 4.392017 3.342226 1.109426 3.019811 5.073701 15 H 4.485731 3.577176 1.109006 2.753066 4.907438 16 H 2.825425 1.109006 3.577176 5.393492 5.897490 17 S 3.947807 1.780758 1.780758 4.458764 5.961260 18 O 4.989417 2.645307 2.645307 5.404109 7.040468 19 O 4.589573 2.639018 2.639018 5.035904 6.502738 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073701 3.019810 0.000000 14 H 5.910621 5.253997 3.699886 0.000000 15 H 5.897491 5.393492 4.357767 1.749491 0.000000 16 H 4.907438 2.753066 1.749491 4.357767 4.305381 17 S 5.961260 4.458764 2.431159 2.431159 2.431322 18 O 7.040468 5.404109 2.717420 2.717420 3.325962 19 O 6.502738 5.035904 3.500811 3.500811 2.745061 16 17 18 19 16 H 0.000000 17 S 2.431322 0.000000 18 O 3.325962 1.446456 0.000000 19 O 2.745061 1.445728 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204886 0.6821768 0.6061498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3182454493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100549339879 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058782 0.000009004 0.000284593 2 6 -0.000058782 -0.000009106 0.000284588 3 6 -0.000062147 0.000022295 -0.000072385 4 6 -0.000058666 -0.000009309 -0.000457127 5 6 -0.000058666 0.000009469 -0.000457124 6 6 -0.000062147 -0.000022271 -0.000072394 7 6 -0.000055958 0.000036556 0.000560340 8 6 -0.000055957 -0.000036757 0.000560328 9 1 -0.000004929 0.000001969 -0.000006445 10 1 0.000004807 0.000003420 -0.000064742 11 1 0.000004807 -0.000003397 -0.000064744 12 1 -0.000004929 -0.000001967 -0.000006446 13 1 -0.000010959 0.000024957 0.000085471 14 1 -0.000010958 -0.000024988 0.000085463 15 1 -0.000010840 0.000041052 0.000059133 16 1 -0.000010839 -0.000041073 0.000059119 17 16 0.000171102 -0.000000012 0.000082320 18 8 -0.000618675 0.000000101 -0.000605920 19 8 0.000962517 0.000000056 -0.000254028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962517 RMS 0.000231787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018495973 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.58542 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733146 0.710112 -0.178364 2 6 0 -0.733129 -0.710066 -0.178615 3 6 0 -1.936990 -1.409638 -0.156118 4 6 0 -3.145333 -0.697769 -0.125265 5 6 0 -3.145349 0.697741 -0.125018 6 6 0 -1.937022 1.409649 -0.155618 7 6 0 0.616577 1.343899 -0.164792 8 6 0 0.616608 -1.343826 -0.165269 9 1 0 -1.942781 -2.498006 -0.155253 10 1 0 -4.088507 -1.242381 -0.098436 11 1 0 -4.088536 1.242321 -0.097996 12 1 0 -1.942839 2.498016 -0.154368 13 1 0 0.836243 1.859629 -1.122260 14 1 0 0.836285 -1.859211 -1.122920 15 1 0 0.687632 -2.146844 0.596441 16 1 0 0.687582 2.146649 0.597202 17 16 0 1.739743 -0.000008 0.156238 18 8 0 2.793990 0.000180 -0.834170 19 8 0 2.097294 -0.000252 1.557102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420178 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793492 2.412825 1.402784 0.000000 5 C 2.412825 2.793492 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819287 2.429434 1.402784 7 C 1.491181 2.457777 3.755362 4.280413 3.817223 8 C 2.457777 1.491181 2.554462 3.817223 4.280413 9 H 3.428669 2.158827 1.088383 2.165152 3.414657 10 H 3.882920 3.398286 2.158779 1.089449 2.157389 11 H 3.398286 3.882920 3.415467 2.157389 1.089449 12 H 2.158827 3.428669 3.907659 3.414657 2.165152 13 H 2.162246 3.155428 4.394583 4.836034 4.265858 14 H 3.155427 2.162246 2.971175 4.265858 4.836034 15 H 3.283463 2.164164 2.828154 4.160805 4.827413 16 H 2.164164 3.283463 4.483642 4.827413 4.160805 17 S 2.594496 2.594496 3.950062 4.942680 4.942680 18 O 3.657153 3.657153 4.982922 6.022062 6.022062 19 O 3.395269 3.395268 4.604013 5.549958 5.549958 6 7 8 9 10 6 C 0.000000 7 C 2.554462 0.000000 8 C 3.755362 2.687724 0.000000 9 H 3.907659 4.616344 2.807616 0.000000 10 H 3.415467 5.369456 4.706683 2.486757 0.000000 11 H 2.158779 4.706683 5.369456 4.312492 2.484702 12 H 1.088383 2.807616 4.616344 4.996022 4.312492 13 H 2.971175 1.109494 3.350551 5.258047 5.909639 14 H 4.394583 3.350551 1.109494 3.011254 5.067902 15 H 4.483642 3.573487 1.109092 2.758157 4.910439 16 H 2.828154 1.109092 3.573487 5.390530 5.897496 17 S 3.950062 1.780631 1.780631 4.460718 5.964633 18 O 4.982922 2.644763 2.644763 5.398042 7.032356 19 O 4.604014 2.638974 2.638974 5.049074 6.522869 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067902 3.011253 0.000000 14 H 5.909639 5.258046 3.718840 0.000000 15 H 5.897496 5.390531 4.362092 1.749581 0.000000 16 H 4.910439 2.758158 1.749581 4.362092 4.293493 17 S 5.964633 4.460718 2.430868 2.430868 2.430972 18 O 7.032356 5.398042 2.715386 2.715386 3.330632 19 O 6.522870 5.049074 3.496912 3.496912 2.741875 16 17 18 19 16 H 0.000000 17 S 2.430972 0.000000 18 O 3.330632 1.446494 0.000000 19 O 2.741875 1.445774 2.490697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212468 0.6815125 0.6055053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2798705388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100666788056 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054993 0.000009323 0.000266613 2 6 -0.000054993 -0.000009419 0.000266610 3 6 -0.000055284 0.000021874 -0.000068476 4 6 -0.000048509 -0.000009222 -0.000429017 5 6 -0.000048509 0.000009373 -0.000429009 6 6 -0.000055282 -0.000021851 -0.000068479 7 6 -0.000051586 0.000033637 0.000528573 8 6 -0.000051585 -0.000033826 0.000528563 9 1 -0.000004373 0.000001936 -0.000006086 10 1 0.000005826 0.000003399 -0.000060668 11 1 0.000005826 -0.000003377 -0.000060667 12 1 -0.000004373 -0.000001934 -0.000006085 13 1 -0.000010471 0.000022318 0.000082376 14 1 -0.000010470 -0.000022349 0.000082369 15 1 -0.000010217 0.000040344 0.000054345 16 1 -0.000010216 -0.000040362 0.000054330 17 16 0.000156657 -0.000000012 0.000077432 18 8 -0.000595569 0.000000089 -0.000559885 19 8 0.000898121 0.000000060 -0.000252840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898121 RMS 0.000217851 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019824646 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.82973 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734101 0.710058 -0.172198 2 6 0 -0.734084 -0.710014 -0.172450 3 6 0 -1.938160 -1.409566 -0.157714 4 6 0 -3.146687 -0.697782 -0.135176 5 6 0 -3.146703 0.697757 -0.134929 6 6 0 -1.938193 1.409577 -0.157214 7 6 0 0.615170 1.344493 -0.152544 8 6 0 0.615201 -1.344425 -0.153020 9 1 0 -1.943908 -2.497939 -0.156948 10 1 0 -4.090026 -1.242394 -0.115022 11 1 0 -4.090054 1.242340 -0.114582 12 1 0 -1.943966 2.497949 -0.156062 13 1 0 0.834484 1.869079 -1.105343 14 1 0 0.834527 -1.868668 -1.106006 15 1 0 0.685043 -2.140763 0.615898 16 1 0 0.684993 2.140560 0.616658 17 16 0 1.740708 -0.000008 0.156813 18 8 0 2.784450 0.000182 -0.844708 19 8 0 2.113120 -0.000251 1.553848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420073 0.000000 3 C 2.437781 1.392619 0.000000 4 C 2.793556 2.412921 1.402740 0.000000 5 C 2.412921 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437781 2.819143 2.429384 1.402740 7 C 1.491115 2.458024 3.755577 4.280508 3.817101 8 C 2.458024 1.491115 2.554196 3.817101 4.280508 9 H 3.428573 2.158839 1.088388 2.165113 3.414626 10 H 3.882985 3.398392 2.158771 1.089448 2.157415 11 H 3.398392 3.882985 3.415423 2.157415 1.089448 12 H 2.158839 3.428573 3.907520 3.414626 2.165113 13 H 2.162070 3.159497 4.397166 4.835258 4.261871 14 H 3.159497 2.162070 2.966113 4.261871 4.835258 15 H 3.280586 2.163899 2.830957 4.162747 4.827340 16 H 2.163899 3.280586 4.481516 4.827340 4.162747 17 S 2.595596 2.595596 3.952196 4.945581 4.945581 18 O 3.651903 3.651903 4.976184 6.014065 6.014065 19 O 3.404474 3.404474 4.618277 5.568206 5.568206 6 7 8 9 10 6 C 0.000000 7 C 2.554196 0.000000 8 C 3.755577 2.688918 0.000000 9 H 3.907520 4.616620 2.807071 0.000000 10 H 3.415423 5.369567 4.706486 2.486759 0.000000 11 H 2.158771 4.706486 5.369567 4.312473 2.484733 12 H 1.088388 2.807071 4.616620 4.995888 4.312473 13 H 2.966113 1.109557 3.358811 5.262106 5.908705 14 H 4.397166 3.358811 1.109557 3.002732 5.062162 15 H 4.481516 3.569649 1.109175 2.763376 4.913511 16 H 2.830957 1.109175 3.569649 5.387510 5.897503 17 S 3.952196 1.780511 1.780511 4.462567 5.967820 18 O 4.976184 2.644247 2.644247 5.391753 7.023878 19 O 4.618277 2.638933 2.638932 5.062089 6.542710 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062162 3.002731 0.000000 14 H 5.908705 5.262106 3.737747 0.000000 15 H 5.897503 5.387510 4.366216 1.749668 0.000000 16 H 4.913511 2.763377 1.749668 4.366216 4.281323 17 S 5.967820 4.462567 2.430590 2.430590 2.430642 18 O 7.023878 5.391752 2.713499 2.713499 3.335345 19 O 6.542711 5.062089 3.492937 3.492937 2.738785 16 17 18 19 16 H 0.000000 17 S 2.430642 0.000000 18 O 3.335345 1.446528 0.000000 19 O 2.738785 1.445821 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219554 0.6808852 0.6048967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2436054750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000152 0.000000 0.000409 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100777037894 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051352 0.000009639 0.000249088 2 6 -0.000051352 -0.000009730 0.000249078 3 6 -0.000048856 0.000021472 -0.000064549 4 6 -0.000039162 -0.000009124 -0.000401454 5 6 -0.000039162 0.000009265 -0.000401460 6 6 -0.000048856 -0.000021450 -0.000064561 7 6 -0.000047327 0.000030854 0.000497091 8 6 -0.000047326 -0.000031032 0.000497080 9 1 -0.000003854 0.000001904 -0.000005725 10 1 0.000006757 0.000003380 -0.000056679 11 1 0.000006756 -0.000003359 -0.000056684 12 1 -0.000003854 -0.000001902 -0.000005730 13 1 -0.000010006 0.000019715 0.000079252 14 1 -0.000010007 -0.000019740 0.000079244 15 1 -0.000009598 0.000039576 0.000049603 16 1 -0.000009599 -0.000039595 0.000049592 17 16 0.000143173 -0.000000010 0.000072617 18 8 -0.000571582 0.000000087 -0.000515154 19 8 0.000835207 0.000000050 -0.000250651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835207 RMS 0.000204185 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021299750 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.07405 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735036 0.710007 -0.166051 2 6 0 -0.735019 -0.709965 -0.166303 3 6 0 -1.939256 -1.409498 -0.159318 4 6 0 -3.147908 -0.697794 -0.145073 5 6 0 -3.147924 0.697773 -0.144826 6 6 0 -1.939288 1.409509 -0.158818 7 6 0 0.613772 1.345058 -0.140256 8 6 0 0.613803 -1.344994 -0.140733 9 1 0 -1.944962 -2.497875 -0.158648 10 1 0 -4.091364 -1.242405 -0.131573 11 1 0 -4.091393 1.242358 -0.131133 12 1 0 -1.945019 2.497886 -0.157764 13 1 0 0.832757 1.878501 -1.088272 14 1 0 0.832800 -1.878095 -1.088938 15 1 0 0.682459 -2.134541 0.635377 16 1 0 0.682410 2.134331 0.636135 17 16 0 1.741614 -0.000008 0.157385 18 8 0 2.774722 0.000184 -0.855144 19 8 0 2.128857 -0.000251 1.550431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419973 0.000000 3 C 2.437723 1.392688 0.000000 4 C 2.793617 2.413013 1.402699 0.000000 5 C 2.413013 2.793617 2.429337 1.395567 0.000000 6 C 1.392688 2.437723 2.819007 2.429337 1.402699 7 C 1.491053 2.458259 3.755781 4.280596 3.816983 8 C 2.458259 1.491053 2.553942 3.816983 4.280596 9 H 3.428481 2.158851 1.088392 2.165076 3.414597 10 H 3.883046 3.398492 2.158763 1.089447 2.157440 11 H 3.398492 3.883046 3.415380 2.157440 1.089447 12 H 2.158851 3.428481 3.907388 3.414597 2.165076 13 H 2.161907 3.163559 4.399767 4.834523 4.257937 14 H 3.163559 2.161907 2.961093 4.257937 4.834523 15 H 3.277657 2.163643 2.833834 4.164739 4.827272 16 H 2.163643 3.277656 4.479352 4.827271 4.164739 17 S 2.596637 2.596637 3.954208 4.948313 4.948314 18 O 3.646519 3.646519 4.969202 6.005741 6.005741 19 O 3.413599 3.413599 4.632360 5.586192 5.586193 6 7 8 9 10 6 C 0.000000 7 C 2.553942 0.000000 8 C 3.755781 2.690052 0.000000 9 H 3.907388 4.616881 2.806552 0.000000 10 H 3.415380 5.369670 4.706295 2.486761 0.000000 11 H 2.158763 4.706295 5.369670 4.312454 2.484763 12 H 1.088392 2.806552 4.616881 4.995761 4.312454 13 H 2.961093 1.109617 3.367000 5.266174 5.907817 14 H 4.399766 3.367000 1.109617 2.994249 5.056486 15 H 4.479352 3.565660 1.109254 2.768723 4.916656 16 H 2.833834 1.109254 3.565660 5.384430 5.897511 17 S 3.954208 1.780398 1.780398 4.464309 5.970819 18 O 4.969202 2.643758 2.643758 5.385241 7.015036 19 O 4.632360 2.638893 2.638893 5.074946 6.562258 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056485 2.994248 0.000000 14 H 5.907816 5.266173 3.756596 0.000000 15 H 5.897512 5.384431 4.370133 1.749751 0.000000 16 H 4.916656 2.768723 1.749751 4.370132 4.268872 17 S 5.970819 4.464309 2.430324 2.430324 2.430333 18 O 7.015036 5.385241 2.711762 2.711762 3.340100 19 O 6.562259 5.074946 3.488887 3.488887 2.735797 16 17 18 19 16 H 0.000000 17 S 2.430333 0.000000 18 O 3.340100 1.446557 0.000000 19 O 2.735797 1.445869 2.490770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226159 0.6802948 0.6043237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2094490240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100880214204 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047866 0.000009960 0.000231971 2 6 -0.000047865 -0.000010041 0.000231977 3 6 -0.000042850 0.000021094 -0.000060615 4 6 -0.000030601 -0.000009012 -0.000374453 5 6 -0.000030601 0.000009144 -0.000374430 6 6 -0.000042848 -0.000021074 -0.000060612 7 6 -0.000043177 0.000028203 0.000465879 8 6 -0.000043175 -0.000028368 0.000465870 9 1 -0.000003372 0.000001874 -0.000005374 10 1 0.000007601 0.000003359 -0.000052782 11 1 0.000007602 -0.000003341 -0.000052776 12 1 -0.000003371 -0.000001872 -0.000005366 13 1 -0.000009566 0.000017138 0.000076097 14 1 -0.000009563 -0.000017172 0.000076094 15 1 -0.000008990 0.000038752 0.000044918 16 1 -0.000008986 -0.000038764 0.000044897 17 16 0.000130637 -0.000000012 0.000067881 18 8 -0.000546749 0.000000072 -0.000471698 19 8 0.000773740 0.000000061 -0.000247476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773740 RMS 0.000190776 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 = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022948660 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.31836 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735950 0.709959 -0.159920 2 6 0 -0.735933 -0.709919 -0.160172 3 6 0 -1.940276 -1.409433 -0.160930 4 6 0 -3.148996 -0.697805 -0.154956 5 6 0 -3.149012 0.697788 -0.154708 6 6 0 -1.940309 1.409445 -0.160430 7 6 0 0.612386 1.345593 -0.127932 8 6 0 0.612417 -1.345533 -0.128409 9 1 0 -1.945941 -2.497815 -0.160356 10 1 0 -4.092523 -1.242416 -0.148090 11 1 0 -4.092552 1.242374 -0.147649 12 1 0 -1.945998 2.497826 -0.159469 13 1 0 0.831061 1.887888 -1.071049 14 1 0 0.831104 -1.887489 -1.071718 15 1 0 0.679882 -2.128179 0.654871 16 1 0 0.679833 2.127962 0.655626 17 16 0 1.742461 -0.000008 0.157954 18 8 0 2.764808 0.000185 -0.865475 19 8 0 2.144502 -0.000249 1.546851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419878 0.000000 3 C 2.437668 1.392753 0.000000 4 C 2.793675 2.413099 1.402659 0.000000 5 C 2.413099 2.793675 2.429292 1.395593 0.000000 6 C 1.392753 2.437668 2.818878 2.429292 1.402659 7 C 1.490994 2.458482 3.755973 4.280677 3.816868 8 C 2.458482 1.490994 2.553700 3.816868 4.280677 9 H 3.428395 2.158863 1.088397 2.165041 3.414570 10 H 3.883104 3.398587 2.158756 1.089446 2.157463 11 H 3.398587 3.883104 3.415340 2.157463 1.089446 12 H 2.158863 3.428395 3.907264 3.414570 2.165041 13 H 2.161758 3.167613 4.402380 4.833828 4.254057 14 H 3.167613 2.161758 2.956116 4.254057 4.833828 15 H 3.274674 2.163397 2.836786 4.166785 4.827208 16 H 2.163397 3.274674 4.477153 4.827208 4.166785 17 S 2.597617 2.597617 3.956098 4.950877 4.950877 18 O 3.641001 3.641001 4.961978 5.997092 5.997092 19 O 3.422640 3.422640 4.646259 5.603914 5.603914 6 7 8 9 10 6 C 0.000000 7 C 2.553700 0.000000 8 C 3.755974 2.691126 0.000000 9 H 3.907264 4.617127 2.806059 0.000000 10 H 3.415340 5.369764 4.706111 2.486763 0.000000 11 H 2.158756 4.706111 5.369764 4.312437 2.484791 12 H 1.088397 2.806059 4.617127 4.995641 4.312437 13 H 2.956116 1.109672 3.375113 5.270246 5.906974 14 H 4.402381 3.375113 1.109672 2.985809 5.050873 15 H 4.477153 3.561520 1.109330 2.774198 4.919875 16 H 2.836786 1.109330 3.561520 5.381294 5.897524 17 S 3.956098 1.780292 1.780292 4.465945 5.973632 18 O 4.961978 2.643296 2.643296 5.378508 7.005833 19 O 4.646259 2.638858 2.638858 5.087643 6.581511 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050873 2.985810 0.000000 14 H 5.906974 5.270246 3.775378 0.000000 15 H 5.897524 5.381294 4.373837 1.749831 0.000000 16 H 4.919875 2.774197 1.749831 4.373837 4.256141 17 S 5.973632 4.465945 2.430072 2.430072 2.430043 18 O 7.005833 5.378508 2.710177 2.710177 3.344892 19 O 6.581511 5.087643 3.484766 3.484766 2.732914 16 17 18 19 16 H 0.000000 17 S 2.430043 0.000000 18 O 3.344892 1.446583 0.000000 19 O 2.732915 1.445916 2.490803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232294 0.6797411 0.6037864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1774009999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100976435614 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044482 0.000010196 0.000215276 2 6 -0.000044483 -0.000010277 0.000215261 3 6 -0.000037352 0.000020741 -0.000056670 4 6 -0.000022754 -0.000008975 -0.000347923 5 6 -0.000022754 0.000009098 -0.000347942 6 6 -0.000037354 -0.000020722 -0.000056678 7 6 -0.000039136 0.000025703 0.000434933 8 6 -0.000039137 -0.000025862 0.000434926 9 1 -0.000002926 0.000001845 -0.000005009 10 1 0.000008364 0.000003343 -0.000048953 11 1 0.000008363 -0.000003324 -0.000048962 12 1 -0.000002926 -0.000001844 -0.000005018 13 1 -0.000009140 0.000014610 0.000072913 14 1 -0.000009142 -0.000014626 0.000072907 15 1 -0.000008381 0.000037864 0.000040271 16 1 -0.000008383 -0.000037881 0.000040266 17 16 0.000118974 -0.000000006 0.000063259 18 8 -0.000521038 0.000000071 -0.000429529 19 8 0.000713687 0.000000046 -0.000243326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713687 RMS 0.000177613 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 13 Maximum DWI gradient std dev = 0.024801872 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.56267 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736843 0.709913 -0.153804 2 6 0 -0.736826 -0.709876 -0.154056 3 6 0 -1.941221 -1.409372 -0.162547 4 6 0 -3.149952 -0.697816 -0.164823 5 6 0 -3.149968 0.697802 -0.164576 6 6 0 -1.941253 1.409385 -0.162048 7 6 0 0.611010 1.346096 -0.115573 8 6 0 0.611041 -1.346041 -0.116051 9 1 0 -1.946846 -2.497758 -0.162066 10 1 0 -4.093503 -1.242426 -0.164573 11 1 0 -4.093532 1.242390 -0.164133 12 1 0 -1.946903 2.497771 -0.161182 13 1 0 0.829395 1.897237 -1.053677 14 1 0 0.829438 -1.896844 -1.054350 15 1 0 0.677314 -2.121678 0.674373 16 1 0 0.677265 2.121454 0.675126 17 16 0 1.743249 -0.000008 0.158519 18 8 0 2.754708 0.000187 -0.875701 19 8 0 2.160053 -0.000249 1.543108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419789 0.000000 3 C 2.437616 1.392815 0.000000 4 C 2.793729 2.413180 1.402622 0.000000 5 C 2.413180 2.793729 2.429250 1.395618 0.000000 6 C 1.392815 2.437616 2.818757 2.429250 1.402622 7 C 1.490938 2.458692 3.756154 4.280752 3.816758 8 C 2.458692 1.490938 2.553470 3.816758 4.280752 9 H 3.428313 2.158873 1.088401 2.165009 3.414544 10 H 3.883158 3.398676 2.158749 1.089445 2.157486 11 H 3.398676 3.883158 3.415302 2.157486 1.089445 12 H 2.158873 3.428313 3.907147 3.414544 2.165009 13 H 2.161622 3.171657 4.405007 4.833173 4.250232 14 H 3.171656 2.161622 2.951185 4.250232 4.833173 15 H 3.271640 2.163163 2.839813 4.168884 4.827151 16 H 2.163163 3.271639 4.474918 4.827151 4.168884 17 S 2.598536 2.598536 3.957866 4.953271 4.953271 18 O 3.635351 3.635351 4.954512 5.988119 5.988119 19 O 3.431596 3.431596 4.659972 5.621368 5.621369 6 7 8 9 10 6 C 0.000000 7 C 2.553470 0.000000 8 C 3.756154 2.692138 0.000000 9 H 3.907147 4.617359 2.805593 0.000000 10 H 3.415302 5.369850 4.705935 2.486765 0.000000 11 H 2.158749 4.705935 5.369850 4.312421 2.484817 12 H 1.088401 2.805593 4.617359 4.995529 4.312421 13 H 2.951185 1.109724 3.383146 5.274321 5.906176 14 H 4.405007 3.383146 1.109724 2.977419 5.045326 15 H 4.474919 3.557228 1.109403 2.779799 4.923171 16 H 2.839813 1.109403 3.557227 5.378101 5.897543 17 S 3.957866 1.780193 1.780193 4.467474 5.976258 18 O 4.954512 2.642860 2.642860 5.371556 6.996270 19 O 4.659972 2.638826 2.638826 5.100176 6.600466 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045326 2.977418 0.000000 14 H 5.906176 5.274321 3.794081 0.000000 15 H 5.897543 5.378101 4.377324 1.749908 0.000000 16 H 4.923171 2.779799 1.749908 4.377323 4.243131 17 S 5.976258 4.467474 2.429833 2.429833 2.429774 18 O 6.996270 5.371556 2.708746 2.708746 3.349717 19 O 6.600466 5.100176 3.480574 3.480574 2.730142 16 17 18 19 16 H 0.000000 17 S 2.429774 0.000000 18 O 3.349717 1.446604 0.000000 19 O 2.730142 1.445964 2.490834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237971 0.6792242 0.6032847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1474577794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101065814328 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041263 0.000010453 0.000198928 2 6 -0.000041261 -0.000010520 0.000198947 3 6 -0.000032248 0.000020411 -0.000052729 4 6 -0.000015657 -0.000008913 -0.000321920 5 6 -0.000015656 0.000009026 -0.000321894 6 6 -0.000032245 -0.000020392 -0.000052734 7 6 -0.000035190 0.000023342 0.000404244 8 6 -0.000035187 -0.000023484 0.000404233 9 1 -0.000002513 0.000001819 -0.000004665 10 1 0.000009046 0.000003325 -0.000045217 11 1 0.000009048 -0.000003310 -0.000045210 12 1 -0.000002513 -0.000001818 -0.000004656 13 1 -0.000008741 0.000012101 0.000069696 14 1 -0.000008738 -0.000012136 0.000069692 15 1 -0.000007786 0.000036923 0.000035693 16 1 -0.000007783 -0.000036933 0.000035670 17 16 0.000108239 -0.000000015 0.000058735 18 8 -0.000494546 0.000000063 -0.000388536 19 8 0.000654995 0.000000057 -0.000238278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654995 RMS 0.000164686 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 = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026913400 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80698 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737714 0.709871 -0.147703 2 6 0 -0.737698 -0.709835 -0.147955 3 6 0 -1.942089 -1.409316 -0.164171 4 6 0 -3.150775 -0.697826 -0.174677 5 6 0 -3.150791 0.697815 -0.174430 6 6 0 -1.942122 1.409329 -0.163671 7 6 0 0.609645 1.346568 -0.103183 8 6 0 0.609676 -1.346517 -0.103660 9 1 0 -1.947676 -2.497705 -0.163783 10 1 0 -4.094305 -1.242436 -0.181024 11 1 0 -4.094333 1.242405 -0.180583 12 1 0 -1.947734 2.497718 -0.162897 13 1 0 0.827757 1.906541 -1.036161 14 1 0 0.827801 -1.906155 -1.036837 15 1 0 0.674756 -2.115038 0.693878 16 1 0 0.674707 2.114808 0.694627 17 16 0 1.743978 -0.000008 0.159082 18 8 0 2.744425 0.000189 -0.885820 19 8 0 2.175508 -0.000248 1.539201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419706 0.000000 3 C 2.437568 1.392872 0.000000 4 C 2.793779 2.413255 1.402587 0.000000 5 C 2.413255 2.793779 2.429211 1.395642 0.000000 6 C 1.392872 2.437568 2.818644 2.429211 1.402587 7 C 1.490886 2.458888 3.756323 4.280820 3.816652 8 C 2.458888 1.490886 2.553255 3.816652 4.280820 9 H 3.428237 2.158883 1.088404 2.164978 3.414521 10 H 3.883209 3.398759 2.158742 1.089444 2.157507 11 H 3.398759 3.883209 3.415267 2.157507 1.089444 12 H 2.158883 3.428237 3.907038 3.414521 2.164978 13 H 2.161499 3.175687 4.407643 4.832557 4.246463 14 H 3.175687 2.161499 2.946300 4.246463 4.832557 15 H 3.268553 2.162939 2.842916 4.171039 4.827102 16 H 2.162939 3.268553 4.472650 4.827102 4.171039 17 S 2.599393 2.599393 3.959511 4.955497 4.955497 18 O 3.629567 3.629567 4.946806 5.978824 5.978824 19 O 3.440462 3.440462 4.673495 5.638554 5.638553 6 7 8 9 10 6 C 0.000000 7 C 2.553255 0.000000 8 C 3.756323 2.693085 0.000000 9 H 3.907038 4.617575 2.805156 0.000000 10 H 3.415267 5.369929 4.705768 2.486768 0.000000 11 H 2.158742 4.705768 5.369929 4.312406 2.484841 12 H 1.088404 2.805156 4.617575 4.995424 4.312406 13 H 2.946300 1.109771 3.391093 5.278396 5.905422 14 H 4.407644 3.391093 1.109771 2.969079 5.039848 15 H 4.472650 3.552782 1.109471 2.785528 4.926543 16 H 2.842916 1.109471 3.552782 5.374853 5.897569 17 S 3.959511 1.780102 1.780102 4.468897 5.978699 18 O 4.946806 2.642450 2.642450 5.364385 6.986349 19 O 4.673495 2.638800 2.638800 5.112543 6.619120 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 5.039848 2.969079 0.000000 14 H 5.905422 5.278396 3.812697 0.000000 15 H 5.897569 5.374852 4.380587 1.749980 0.000000 16 H 4.926543 2.785528 1.749980 4.380588 4.229846 17 S 5.978699 4.468897 2.429608 2.429608 2.429526 18 O 6.986349 5.364385 2.707471 2.707471 3.354573 19 O 6.619120 5.112543 3.476315 3.476315 2.727484 16 17 18 19 16 H 0.000000 17 S 2.429526 0.000000 18 O 3.354573 1.446621 0.000000 19 O 2.727484 1.446011 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243201 0.6787439 0.6028184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1196192434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101148456032 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038179 0.000010676 0.000182964 2 6 -0.000038181 -0.000010746 0.000182949 3 6 -0.000027554 0.000020101 -0.000048801 4 6 -0.000009270 -0.000008858 -0.000296329 5 6 -0.000009270 0.000008963 -0.000296344 6 6 -0.000027556 -0.000020085 -0.000048806 7 6 -0.000031356 0.000021133 0.000373804 8 6 -0.000031356 -0.000021269 0.000373798 9 1 -0.000002135 0.000001795 -0.000004301 10 1 0.000009653 0.000003310 -0.000041536 11 1 0.000009651 -0.000003294 -0.000041544 12 1 -0.000002136 -0.000001793 -0.000004308 13 1 -0.000008355 0.000009648 0.000066443 14 1 -0.000008356 -0.000009663 0.000066441 15 1 -0.000007188 0.000035917 0.000031150 16 1 -0.000007188 -0.000035930 0.000031146 17 16 0.000098398 -0.000000001 0.000054257 18 8 -0.000467260 0.000000054 -0.000348719 19 8 0.000597639 0.000000041 -0.000232264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597639 RMS 0.000151983 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 = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029330524 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05130 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738564 0.709831 -0.141616 2 6 0 -0.738548 -0.709798 -0.141867 3 6 0 -1.942881 -1.409263 -0.165800 4 6 0 -3.151466 -0.697836 -0.184517 5 6 0 -3.151483 0.697828 -0.184269 6 6 0 -1.942914 1.409277 -0.165300 7 6 0 0.608291 1.347007 -0.090762 8 6 0 0.608322 -1.346961 -0.091240 9 1 0 -1.948432 -2.497656 -0.165501 10 1 0 -4.094928 -1.242444 -0.197443 11 1 0 -4.094957 1.242419 -0.197003 12 1 0 -1.948490 2.497670 -0.164616 13 1 0 0.826148 1.915797 -1.018503 14 1 0 0.826192 -1.915416 -1.019183 15 1 0 0.672209 -2.108262 0.713377 16 1 0 0.672161 2.108025 0.714126 17 16 0 1.744649 -0.000008 0.159640 18 8 0 2.733960 0.000190 -0.895828 19 8 0 2.190863 -0.000247 1.535132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419628 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793826 2.413325 1.402554 0.000000 5 C 2.413325 2.793826 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818540 2.429175 1.402554 7 C 1.490838 2.459072 3.756479 4.280882 3.816553 8 C 2.459071 1.490838 2.553053 3.816553 4.280882 9 H 3.428166 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398837 2.158735 1.089443 2.157526 11 H 3.398837 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428166 3.906937 3.414499 2.164950 13 H 2.161391 3.179703 4.410289 4.831979 4.242751 14 H 3.179702 2.161391 2.941466 4.242751 4.831979 15 H 3.265417 2.162726 2.846094 4.173250 4.827063 16 H 2.162726 3.265416 4.470349 4.827063 4.173250 17 S 2.600187 2.600187 3.961034 4.957555 4.957555 18 O 3.623651 3.623651 4.938861 5.969208 5.969208 19 O 3.449237 3.449237 4.686826 5.655467 5.655467 6 7 8 9 10 6 C 0.000000 7 C 2.553053 0.000000 8 C 3.756479 2.693968 0.000000 9 H 3.906937 4.617776 2.804748 0.000000 10 H 3.415234 5.370001 4.705610 2.486770 0.000000 11 H 2.158735 4.705610 5.370001 4.312392 2.484863 12 H 1.088408 2.804748 4.617776 4.995326 4.312392 13 H 2.941466 1.109814 3.398949 5.282469 5.904711 14 H 4.410289 3.398949 1.109814 2.960796 5.034439 15 H 4.470350 3.548184 1.109536 2.791383 4.929994 16 H 2.846094 1.109536 3.548184 5.371550 5.897604 17 S 3.961034 1.780017 1.780017 4.470214 5.980954 18 O 4.938861 2.642066 2.642066 5.356997 6.976073 19 O 4.686826 2.638780 2.638780 5.124741 6.637472 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034439 2.960796 0.000000 14 H 5.904711 5.282468 3.831213 0.000000 15 H 5.897604 5.371550 4.383624 1.750047 0.000000 16 H 4.929994 2.791383 1.750047 4.383624 4.216287 17 S 5.980954 4.470214 2.429398 2.429398 2.429298 18 O 6.976073 5.356996 2.706353 2.706352 3.359454 19 O 6.637473 5.124741 3.471991 3.471991 2.724944 16 17 18 19 16 H 0.000000 17 S 2.429298 0.000000 18 O 3.359454 1.446634 0.000000 19 O 2.724944 1.446058 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247994 0.6783001 0.6023876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0938835633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101224459640 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035269 0.000010940 0.000167288 2 6 -0.000035268 -0.000010997 0.000167293 3 6 -0.000023216 0.000019817 -0.000044861 4 6 -0.000003603 -0.000008758 -0.000271210 5 6 -0.000003604 0.000008855 -0.000271185 6 6 -0.000023214 -0.000019801 -0.000044867 7 6 -0.000027612 0.000019072 0.000343599 8 6 -0.000027611 -0.000019192 0.000343592 9 1 -0.000001791 0.000001772 -0.000003954 10 1 0.000010182 0.000003294 -0.000037941 11 1 0.000010184 -0.000003281 -0.000037935 12 1 -0.000001790 -0.000001771 -0.000003948 13 1 -0.000007989 0.000007221 0.000063158 14 1 -0.000007987 -0.000007252 0.000063156 15 1 -0.000006603 0.000034855 0.000026678 16 1 -0.000006600 -0.000034863 0.000026658 17 16 0.000089392 -0.000000018 0.000049850 18 8 -0.000439177 0.000000052 -0.000310044 19 8 0.000541576 0.000000056 -0.000225329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541576 RMS 0.000139491 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 = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032130153 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29561 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739392 0.709794 -0.135540 2 6 0 -0.739376 -0.709763 -0.135792 3 6 0 -1.943597 -1.409214 -0.167432 4 6 0 -3.152026 -0.697844 -0.194342 5 6 0 -3.152042 0.697840 -0.194094 6 6 0 -1.943630 1.409229 -0.166932 7 6 0 0.606949 1.347413 -0.078313 8 6 0 0.606980 -1.347371 -0.078791 9 1 0 -1.949114 -2.497611 -0.167223 10 1 0 -4.095375 -1.242451 -0.213833 11 1 0 -4.095404 1.242432 -0.213391 12 1 0 -1.949171 2.497625 -0.166337 13 1 0 0.824565 1.924997 -1.000708 14 1 0 0.824610 -1.924624 -1.001390 15 1 0 0.669676 -2.101351 0.732867 16 1 0 0.669628 2.101107 0.733612 17 16 0 1.745260 -0.000008 0.160195 18 8 0 2.723314 0.000192 -0.905726 19 8 0 2.206115 -0.000246 1.530900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793869 2.413390 1.402523 0.000000 5 C 2.413390 2.793869 2.429141 1.395684 0.000000 6 C 1.392976 2.437483 2.818443 2.429141 1.402523 7 C 1.490794 2.459241 3.756624 4.280938 3.816459 8 C 2.459241 1.490794 2.552866 3.816459 4.280938 9 H 3.428101 2.158901 1.088411 2.164923 3.414479 10 H 3.883299 3.398908 2.158729 1.089442 2.157544 11 H 3.398908 3.883299 3.415203 2.157544 1.089442 12 H 2.158901 3.428101 3.906844 3.414479 2.164923 13 H 2.161296 3.183701 4.412940 4.831439 4.239097 14 H 3.183702 2.161296 2.936682 4.239097 4.831439 15 H 3.262229 2.162525 2.849349 4.175518 4.827034 16 H 2.162525 3.262229 4.468017 4.827034 4.175518 17 S 2.600919 2.600919 3.962433 4.959444 4.959444 18 O 3.617604 3.617604 4.930676 5.959274 5.959274 19 O 3.457918 3.457918 4.699962 5.672106 5.672106 6 7 8 9 10 6 C 0.000000 7 C 2.552866 0.000000 8 C 3.756624 2.694784 0.000000 9 H 3.906844 4.617962 2.804369 0.000000 10 H 3.415203 5.370066 4.705463 2.486772 0.000000 11 H 2.158729 4.705463 5.370066 4.312379 2.484884 12 H 1.088411 2.804369 4.617962 4.995236 4.312379 13 H 2.936683 1.109853 3.406709 5.286536 5.904042 14 H 4.412940 3.406710 1.109853 2.952574 5.029101 15 H 4.468017 3.543433 1.109597 2.797364 4.933524 16 H 2.849349 1.109597 3.543433 5.368195 5.897650 17 S 3.962433 1.779939 1.779939 4.471423 5.983025 18 O 4.930676 2.641708 2.641708 5.349392 6.965443 19 O 4.699962 2.638766 2.638766 5.136768 6.655520 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029101 2.952574 0.000000 14 H 5.904043 5.286536 3.849621 0.000000 15 H 5.897650 5.368194 4.386429 1.750110 0.000000 16 H 4.933524 2.797364 1.750110 4.386429 4.202458 17 S 5.983025 4.471423 2.429202 2.429202 2.429090 18 O 6.965444 5.349392 2.705392 2.705392 3.364358 19 O 6.655520 5.136768 3.467605 3.467605 2.722526 16 17 18 19 16 H 0.000000 17 S 2.429090 0.000000 18 O 3.364358 1.446644 0.000000 19 O 2.722526 1.446105 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252360 0.6778928 0.6019922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0702477524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293917187 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032492 0.000011172 0.000151944 2 6 -0.000032492 -0.000011229 0.000151933 3 6 -0.000019279 0.000019553 -0.000040956 4 6 0.000001394 -0.000008674 -0.000246453 5 6 0.000001394 0.000008761 -0.000246473 6 6 -0.000019281 -0.000019539 -0.000040960 7 6 -0.000023957 0.000017148 0.000313609 8 6 -0.000023958 -0.000017263 0.000313604 9 1 -0.000001478 0.000001751 -0.000003592 10 1 0.000010642 0.000003281 -0.000034385 11 1 0.000010640 -0.000003268 -0.000034393 12 1 -0.000001479 -0.000001750 -0.000003599 13 1 -0.000007636 0.000004851 0.000059838 14 1 -0.000007638 -0.000004864 0.000059836 15 1 -0.000006019 0.000033732 0.000022245 16 1 -0.000006020 -0.000033741 0.000022240 17 16 0.000081258 0.000000004 0.000045586 18 8 -0.000410331 0.000000041 -0.000272464 19 8 0.000486732 0.000000034 -0.000217558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486732 RMS 0.000127205 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 = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035417811 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53992 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740198 0.709760 -0.129475 2 6 0 -0.740182 -0.709731 -0.129727 3 6 0 -1.944237 -1.409170 -0.169067 4 6 0 -3.152453 -0.697852 -0.204153 5 6 0 -3.152469 0.697851 -0.203906 6 6 0 -1.944269 1.409185 -0.168567 7 6 0 0.605618 1.347784 -0.065838 8 6 0 0.605649 -1.347747 -0.066316 9 1 0 -1.949721 -2.497570 -0.168945 10 1 0 -4.095644 -1.242458 -0.230192 11 1 0 -4.095673 1.242445 -0.229752 12 1 0 -1.949778 2.497584 -0.168060 13 1 0 0.823009 1.934140 -0.982778 14 1 0 0.823054 -1.933772 -0.983464 15 1 0 0.667158 -2.094306 0.752340 16 1 0 0.667109 2.094055 0.753083 17 16 0 1.745814 -0.000008 0.160746 18 8 0 2.712490 0.000194 -0.915511 19 8 0 2.221264 -0.000245 1.526506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419491 0.000000 3 C 2.437445 1.393022 0.000000 4 C 2.793908 2.413449 1.402495 0.000000 5 C 2.413449 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437445 2.818355 2.429111 1.402495 7 C 1.490754 2.459396 3.756756 4.280988 3.816373 8 C 2.459396 1.490754 2.552695 3.816372 4.280988 9 H 3.428041 2.158909 1.088414 2.164899 3.414461 10 H 3.883338 3.398974 2.158723 1.089441 2.157561 11 H 3.398974 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428041 3.906758 3.414461 2.164899 13 H 2.161214 3.187681 4.415596 4.830935 4.235502 14 H 3.187681 2.161214 2.931953 4.235502 4.830935 15 H 3.258993 2.162335 2.852680 4.177845 4.827018 16 H 2.162335 3.258993 4.465654 4.827018 4.177845 17 S 2.601587 2.601587 3.963708 4.961165 4.961165 18 O 3.611426 3.611426 4.922255 5.949022 5.949022 19 O 3.466502 3.466502 4.712900 5.688468 5.688468 6 7 8 9 10 6 C 0.000000 7 C 2.552695 0.000000 8 C 3.756756 2.695531 0.000000 9 H 3.906758 4.618131 2.804022 0.000000 10 H 3.415175 5.370124 4.705327 2.486774 0.000000 11 H 2.158723 4.705327 5.370124 4.312368 2.484902 12 H 1.088414 2.804022 4.618131 4.995154 4.312368 13 H 2.931953 1.109887 3.414370 5.290595 5.903415 14 H 4.415596 3.414370 1.109887 2.944416 5.023836 15 H 4.465654 3.538529 1.109654 2.803469 4.937134 16 H 2.852680 1.109654 3.538529 5.364788 5.897708 17 S 3.963708 1.779868 1.779868 4.472525 5.984910 18 O 4.922255 2.641374 2.641374 5.341572 6.954462 19 O 4.712900 2.638760 2.638760 5.148621 6.673260 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023836 2.944416 0.000000 14 H 5.903415 5.290595 3.867911 0.000000 15 H 5.897708 5.364788 4.388997 1.750168 0.000000 16 H 4.937134 2.803469 1.750168 4.388997 4.188361 17 S 5.984910 4.472525 2.429021 2.429021 2.428902 18 O 6.954462 5.341572 2.704591 2.704591 3.369279 19 O 6.673261 5.148621 3.463158 3.463158 2.720234 16 17 18 19 16 H 0.000000 17 S 2.428902 0.000000 18 O 3.369279 1.446649 0.000000 19 O 2.720234 1.446151 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256308 0.6775219 0.6016321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0487144039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000108 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356913715 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029849 0.000011384 0.000136854 2 6 -0.000029849 -0.000011432 0.000136851 3 6 -0.000015743 0.000019312 -0.000037041 4 6 0.000005737 -0.000008599 -0.000222109 5 6 0.000005737 0.000008679 -0.000222087 6 6 -0.000015741 -0.000019299 -0.000037050 7 6 -0.000020407 0.000015401 0.000283820 8 6 -0.000020406 -0.000015499 0.000283813 9 1 -0.000001199 0.000001732 -0.000003254 10 1 0.000011028 0.000003266 -0.000030906 11 1 0.000011030 -0.000003256 -0.000030902 12 1 -0.000001198 -0.000001731 -0.000003249 13 1 -0.000007300 0.000002509 0.000056480 14 1 -0.000007297 -0.000002538 0.000056479 15 1 -0.000005448 0.000032552 0.000017882 16 1 -0.000005446 -0.000032558 0.000017863 17 16 0.000073861 -0.000000016 0.000041399 18 8 -0.000380632 0.000000040 -0.000236036 19 8 0.000433122 0.000000052 -0.000208807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433122 RMS 0.000115109 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 = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039314583 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78424 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740981 0.709729 -0.123420 2 6 0 -0.740965 -0.709702 -0.123672 3 6 0 -1.944799 -1.409129 -0.170704 4 6 0 -3.152749 -0.697859 -0.213951 5 6 0 -3.152765 0.697862 -0.213703 6 6 0 -1.944832 1.409145 -0.170204 7 6 0 0.604300 1.348121 -0.053340 8 6 0 0.604331 -1.348088 -0.053818 9 1 0 -1.950253 -2.497532 -0.170670 10 1 0 -4.095737 -1.242463 -0.246524 11 1 0 -4.095766 1.242456 -0.246083 12 1 0 -1.950310 2.497547 -0.169783 13 1 0 0.821478 1.943217 -0.964718 14 1 0 0.821523 -1.942856 -0.965407 15 1 0 0.664655 -2.087129 0.771790 16 1 0 0.664607 2.086871 0.772529 17 16 0 1.746308 -0.000008 0.161294 18 8 0 2.701490 0.000195 -0.925181 19 8 0 2.236304 -0.000244 1.521950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437411 1.393064 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395721 0.000000 6 C 1.393064 2.437411 2.818274 2.429083 1.402469 7 C 1.490717 2.459537 3.756875 4.281033 3.816293 8 C 2.459537 1.490717 2.552538 3.816293 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414444 10 H 3.883374 3.399033 2.158718 1.089441 2.157576 11 H 3.399033 3.883374 3.415149 2.157576 1.089441 12 H 2.158916 3.427987 3.906681 3.414444 2.164878 13 H 2.161147 3.191640 4.418255 4.830467 4.231967 14 H 3.191641 2.161147 2.927278 4.231967 4.830468 15 H 3.255708 2.162157 2.856087 4.180231 4.827015 16 H 2.162157 3.255708 4.463262 4.827015 4.180231 17 S 2.602191 2.602191 3.964860 4.962718 4.962718 18 O 3.605117 3.605117 4.913597 5.938455 5.938455 19 O 3.474987 3.474987 4.725639 5.704552 5.704552 6 7 8 9 10 6 C 0.000000 7 C 2.552538 0.000000 8 C 3.756875 2.696209 0.000000 9 H 3.906681 4.618285 2.803707 0.000000 10 H 3.415149 5.370176 4.705203 2.486776 0.000000 11 H 2.158718 4.705203 5.370176 4.312357 2.484919 12 H 1.088416 2.803707 4.618285 4.995080 4.312357 13 H 2.927278 1.109917 3.421926 5.294644 5.902827 14 H 4.418255 3.421927 1.109917 2.936327 5.018645 15 H 4.463262 3.533472 1.109707 2.809698 4.940826 16 H 2.856086 1.109707 3.533473 5.361331 5.897781 17 S 3.964860 1.779805 1.779805 4.473521 5.986611 18 O 4.913597 2.641064 2.641064 5.333539 6.943131 19 O 4.725639 2.638762 2.638762 5.160297 6.690692 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018645 2.936327 0.000000 14 H 5.902827 5.294644 3.886073 0.000000 15 H 5.897780 5.361331 4.391326 1.750221 0.000000 16 H 4.940826 2.809698 1.750221 4.391326 4.174001 17 S 5.986611 4.473521 2.428855 2.428855 2.428735 18 O 6.943131 5.333539 2.703949 2.703949 3.374215 19 O 6.690692 5.160297 3.458655 3.458655 2.718071 16 17 18 19 16 H 0.000000 17 S 2.428735 0.000000 18 O 3.374215 1.446651 0.000000 19 O 2.718071 1.446196 2.490954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259848 0.6771873 0.6013072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0292800229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413527051 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027342 0.000011587 0.000122004 2 6 -0.000027342 -0.000011632 0.000122001 3 6 -0.000012578 0.000019097 -0.000033144 4 6 0.000009435 -0.000008530 -0.000198073 5 6 0.000009434 0.000008599 -0.000198088 6 6 -0.000012579 -0.000019085 -0.000033149 7 6 -0.000016944 0.000013801 0.000254218 8 6 -0.000016944 -0.000013894 0.000254214 9 1 -0.000000950 0.000001715 -0.000002897 10 1 0.000011348 0.000003256 -0.000027470 11 1 0.000011346 -0.000003246 -0.000027475 12 1 -0.000000951 -0.000001714 -0.000002902 13 1 -0.000006973 0.000000229 0.000053085 14 1 -0.000006975 -0.000000240 0.000053085 15 1 -0.000004881 0.000031312 0.000013559 16 1 -0.000004881 -0.000031318 0.000013555 17 16 0.000067231 0.000000004 0.000037286 18 8 -0.000350137 0.000000029 -0.000200665 19 8 0.000380683 0.000000030 -0.000199141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380683 RMS 0.000103199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.044036807 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02855 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741742 0.709701 -0.117374 2 6 0 -0.741726 -0.709677 -0.117625 3 6 0 -1.945285 -1.409093 -0.172341 4 6 0 -3.152914 -0.697865 -0.223734 5 6 0 -3.152930 0.697871 -0.223487 6 6 0 -1.945317 1.409109 -0.171842 7 6 0 0.602994 1.348423 -0.040820 8 6 0 0.603025 -1.348394 -0.041299 9 1 0 -1.950710 -2.497498 -0.172393 10 1 0 -4.095654 -1.242468 -0.262829 11 1 0 -4.095683 1.242466 -0.262388 12 1 0 -1.950768 2.497514 -0.171507 13 1 0 0.819972 1.952226 -0.946532 14 1 0 0.820017 -1.951871 -0.947225 15 1 0 0.662172 -2.079823 0.791210 16 1 0 0.662124 2.079557 0.791948 17 16 0 1.746744 -0.000009 0.161836 18 8 0 2.690314 0.000197 -0.934736 19 8 0 2.251235 -0.000243 1.517232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419378 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459663 3.756982 4.281073 3.816221 8 C 2.459663 1.490684 2.552398 3.816221 4.281073 9 H 3.427938 2.158923 1.088419 2.164858 3.414430 10 H 3.883407 3.399086 2.158713 1.089440 2.157590 11 H 3.399086 3.883407 3.415126 2.157590 1.089440 12 H 2.158923 3.427938 3.906612 3.414430 2.164858 13 H 2.161093 3.195577 4.420914 4.830035 4.228492 14 H 3.195577 2.161093 2.922661 4.228492 4.830035 15 H 3.252375 2.161992 2.859569 4.182678 4.827027 16 H 2.161992 3.252375 4.460842 4.827027 4.182678 17 S 2.602731 2.602731 3.965889 4.964103 4.964103 18 O 3.598678 3.598679 4.904704 5.927573 5.927573 19 O 3.483371 3.483371 4.738174 5.720355 5.720355 6 7 8 9 10 6 C 0.000000 7 C 2.552398 0.000000 8 C 3.756982 2.696817 0.000000 9 H 3.906612 4.618422 2.803424 0.000000 10 H 3.415126 5.370222 4.705091 2.486778 0.000000 11 H 2.158713 4.705091 5.370222 4.312348 2.484934 12 H 1.088419 2.803424 4.618422 4.995013 4.312348 13 H 2.922660 1.109942 3.429374 5.298681 5.902279 14 H 4.420914 3.429374 1.109942 2.928310 5.013529 15 H 4.460842 3.528264 1.109755 2.816049 4.944600 16 H 2.859569 1.109755 3.528264 5.357825 5.897868 17 S 3.965889 1.779748 1.779748 4.474409 5.988127 18 O 4.904704 2.640777 2.640777 5.325294 6.931453 19 O 4.738175 2.638774 2.638774 5.171795 6.707812 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013529 2.928310 0.000000 14 H 5.902279 5.298680 3.904097 0.000000 15 H 5.897869 5.357825 4.393412 1.750269 0.000000 16 H 4.944600 2.816049 1.750269 4.393412 4.159380 17 S 5.988127 4.474409 2.428705 2.428705 2.428587 18 O 6.931453 5.325293 2.703468 2.703468 3.379161 19 O 6.707812 5.171795 3.454097 3.454097 2.716042 16 17 18 19 16 H 0.000000 17 S 2.428587 0.000000 18 O 3.379161 1.446649 0.000000 19 O 2.716042 1.446240 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262985 0.6768890 0.6010175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0119432317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463827761 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024969 0.000011767 0.000107382 2 6 -0.000024968 -0.000011804 0.000107375 3 6 -0.000009797 0.000018900 -0.000029265 4 6 0.000012505 -0.000008459 -0.000174387 5 6 0.000012505 0.000008523 -0.000174368 6 6 -0.000009795 -0.000018891 -0.000029270 7 6 -0.000013568 0.000012361 0.000224786 8 6 -0.000013566 -0.000012439 0.000224779 9 1 -0.000000733 0.000001699 -0.000002556 10 1 0.000011598 0.000003245 -0.000024088 11 1 0.000011599 -0.000003237 -0.000024086 12 1 -0.000000732 -0.000001698 -0.000002553 13 1 -0.000006662 -0.000002020 0.000049652 14 1 -0.000006660 0.000001995 0.000049652 15 1 -0.000004326 0.000030014 0.000009304 16 1 -0.000004324 -0.000030016 0.000009287 17 16 0.000061383 -0.000000017 0.000033251 18 8 -0.000318850 0.000000030 -0.000166321 19 8 0.000329359 0.000000047 -0.000188573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329359 RMS 0.000091475 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049877310 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27287 # 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 6 0 -0.742480 0.709677 -0.111335 2 6 0 -0.742464 -0.709654 -0.111586 3 6 0 -1.945693 -1.409061 -0.173979 4 6 0 -3.152947 -0.697870 -0.233504 5 6 0 -3.152963 0.697880 -0.233257 6 6 0 -1.945726 1.409078 -0.173479 7 6 0 0.601700 1.348688 -0.028282 8 6 0 0.601731 -1.348664 -0.028760 9 1 0 -1.951092 -2.497469 -0.174116 10 1 0 -4.095395 -1.242471 -0.279108 11 1 0 -4.095424 1.242476 -0.278667 12 1 0 -1.951150 2.497485 -0.173229 13 1 0 0.818489 1.961161 -0.928226 14 1 0 0.818534 -1.960813 -0.928921 15 1 0 0.659707 -2.072389 0.810595 16 1 0 0.659660 2.072116 0.811330 17 16 0 1.747122 -0.000009 0.162375 18 8 0 2.678965 0.000198 -0.944172 19 8 0 2.266054 -0.000242 1.512353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419331 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794005 2.413593 1.402426 0.000000 5 C 2.413593 2.794005 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490655 2.459774 3.757076 4.281108 3.816157 8 C 2.459774 1.490655 2.552274 3.816157 4.281108 9 H 3.427895 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399133 2.158708 1.089440 2.157602 11 H 3.399133 3.883435 3.415106 2.157602 1.089440 12 H 2.158929 3.427895 3.906550 3.414417 2.164841 13 H 2.161052 3.199489 4.423572 4.829636 4.225078 14 H 3.199489 2.161053 2.918102 4.225078 4.829636 15 H 3.248996 2.161839 2.863128 4.185185 4.827056 16 H 2.161839 3.248996 4.458396 4.827056 4.185185 17 S 2.603207 2.603207 3.966793 4.965320 4.965320 18 O 3.592112 3.592112 4.895577 5.916379 5.916379 19 O 3.491651 3.491651 4.750505 5.735876 5.735876 6 7 8 9 10 6 C 0.000000 7 C 2.552274 0.000000 8 C 3.757076 2.697353 0.000000 9 H 3.906550 4.618543 2.803174 0.000000 10 H 3.415106 5.370263 4.704991 2.486780 0.000000 11 H 2.158708 4.704991 5.370263 4.312339 2.484947 12 H 1.088421 2.803174 4.618543 4.994954 4.312339 13 H 2.918102 1.109963 3.436709 5.302701 5.901768 14 H 4.423572 3.436709 1.109963 2.920370 5.008490 15 H 4.458396 3.522903 1.109800 2.822521 4.948456 16 H 2.863128 1.109800 3.522903 5.354273 5.897974 17 S 3.966793 1.779698 1.779698 4.475189 5.989459 18 O 4.895577 2.640513 2.640514 5.316837 6.919429 19 O 4.750505 2.638796 2.638796 5.183111 6.724619 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008490 2.920370 0.000000 14 H 5.901768 5.302702 3.921974 0.000000 15 H 5.897973 5.354272 4.395251 1.750312 0.000000 16 H 4.948456 2.822521 1.750311 4.395251 4.144505 17 S 5.989459 4.475189 2.428571 2.428571 2.428460 18 O 6.919429 5.316838 2.703147 2.703147 3.384114 19 O 6.724619 5.183111 3.449489 3.449489 2.714149 16 17 18 19 16 H 0.000000 17 S 2.428460 0.000000 18 O 3.384114 1.446644 0.000000 19 O 2.714149 1.446282 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265729 0.6766269 0.6007630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9967057575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507879068 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022734 0.000011946 0.000092959 2 6 -0.000022735 -0.000011982 0.000092955 3 6 -0.000007369 0.000018729 -0.000025399 4 6 0.000014948 -0.000008389 -0.000150958 5 6 0.000014948 0.000008442 -0.000150965 6 6 -0.000007372 -0.000018720 -0.000025414 7 6 -0.000010283 0.000011096 0.000195493 8 6 -0.000010284 -0.000011167 0.000195490 9 1 -0.000000542 0.000001686 -0.000002219 10 1 0.000011787 0.000003237 -0.000020739 11 1 0.000011786 -0.000003229 -0.000020742 12 1 -0.000000544 -0.000001685 -0.000002222 13 1 -0.000006352 -0.000004207 0.000046179 14 1 -0.000006353 0.000004198 0.000046180 15 1 -0.000003779 0.000028655 0.000005092 16 1 -0.000003780 -0.000028659 0.000005089 17 16 0.000056210 0.000000009 0.000029208 18 8 -0.000286718 0.000000016 -0.000133013 19 8 0.000279168 0.000000023 -0.000176975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286718 RMS 0.000079935 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 = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057294556 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.51718 # 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 6 0 -0.743195 0.709655 -0.105302 2 6 0 -0.743179 -0.709635 -0.105553 3 6 0 -1.946024 -1.409034 -0.175615 4 6 0 -3.152848 -0.697874 -0.243261 5 6 0 -3.152865 0.697888 -0.243013 6 6 0 -1.946057 1.409051 -0.175116 7 6 0 0.600419 1.348918 -0.015727 8 6 0 0.600450 -1.348898 -0.016205 9 1 0 -1.951400 -2.497443 -0.175836 10 1 0 -4.094960 -1.242474 -0.295363 11 1 0 -4.094989 1.242484 -0.294922 12 1 0 -1.951458 2.497460 -0.174951 13 1 0 0.817028 1.970019 -0.909801 14 1 0 0.817074 -1.969677 -0.910500 15 1 0 0.657265 -2.064829 0.829939 16 1 0 0.657217 2.064550 0.830672 17 16 0 1.747441 -0.000009 0.162909 18 8 0 2.667445 0.000200 -0.953489 19 8 0 2.280758 -0.000241 1.507313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419290 0.000000 3 C 2.437331 1.393163 0.000000 4 C 2.794029 2.413630 1.402408 0.000000 5 C 2.413630 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437331 2.818085 2.429017 1.402408 7 C 1.490630 2.459871 3.757158 4.281138 3.816102 8 C 2.459871 1.490630 2.552167 3.816102 4.281138 9 H 3.427858 2.158934 1.088422 2.164826 3.414406 10 H 3.883460 3.399174 2.158705 1.089439 2.157612 11 H 3.399174 3.883460 3.415089 2.157612 1.089439 12 H 2.158934 3.427858 3.906498 3.414406 2.164826 13 H 2.161026 3.203374 4.426227 4.829270 4.221726 14 H 3.203374 2.161026 2.913604 4.221726 4.829270 15 H 3.245571 2.161698 2.866762 4.187754 4.827102 16 H 2.161698 3.245570 4.455924 4.827102 4.187754 17 S 2.603618 2.603618 3.967573 4.966369 4.966369 18 O 3.585417 3.585417 4.886218 5.904875 5.904875 19 O 3.499825 3.499825 4.762629 5.751111 5.751111 6 7 8 9 10 6 C 0.000000 7 C 2.552167 0.000000 8 C 3.757158 2.697816 0.000000 9 H 3.906498 4.618647 2.802958 0.000000 10 H 3.415089 5.370297 4.704905 2.486782 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088422 2.802958 4.618647 4.994903 4.312332 13 H 2.913604 1.109980 3.443927 5.306705 5.901295 14 H 4.426227 3.443927 1.109980 2.912510 5.003528 15 H 4.455924 3.517393 1.109840 2.829111 4.952395 16 H 2.866762 1.109840 3.517393 5.350674 5.898097 17 S 3.967573 1.779655 1.779655 4.475863 5.990608 18 O 4.886218 2.640272 2.640272 5.308172 6.907061 19 O 4.762629 2.638829 2.638829 5.194244 6.741110 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003528 2.912510 0.000000 14 H 5.901294 5.306705 3.939696 0.000000 15 H 5.898097 5.350675 4.396842 1.750348 0.000000 16 H 4.952395 2.829112 1.750348 4.396842 4.129379 17 S 5.990608 4.475863 2.428452 2.428452 2.428352 18 O 6.907061 5.308172 2.702987 2.702987 3.389068 19 O 6.741110 5.194244 3.444832 3.444832 2.712395 16 17 18 19 16 H 0.000000 17 S 2.428352 0.000000 18 O 3.389069 1.446635 0.000000 19 O 2.712395 1.446323 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268082 0.6764009 0.6005437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9835612914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545736664 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020615 0.000012081 0.000078697 2 6 -0.000020613 -0.000012106 0.000078692 3 6 -0.000005339 0.000018579 -0.000021567 4 6 0.000016799 -0.000008345 -0.000127807 5 6 0.000016798 0.000008391 -0.000127795 6 6 -0.000005335 -0.000018572 -0.000021561 7 6 -0.000007071 0.000009982 0.000166339 8 6 -0.000007069 -0.000010041 0.000166336 9 1 -0.000000384 0.000001674 -0.000001883 10 1 0.000011907 0.000003228 -0.000017436 11 1 0.000011908 -0.000003221 -0.000017435 12 1 -0.000000383 -0.000001674 -0.000001882 13 1 -0.000006059 -0.000006360 0.000042665 14 1 -0.000006058 0.000006336 0.000042667 15 1 -0.000003243 0.000027244 0.000000946 16 1 -0.000003242 -0.000027242 0.000000929 17 16 0.000051822 -0.000000017 0.000025324 18 8 -0.000253792 0.000000019 -0.000100651 19 8 0.000229968 0.000000043 -0.000164577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253792 RMS 0.000068605 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 = 0.000000015 at pt 44 Maximum DWI gradient std dev = 0.067078272 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.76150 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001423 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697524 0.732836 -0.667123 2 6 0 -0.697473 -0.732582 -0.667322 3 6 0 -1.846421 -1.414236 -0.077718 4 6 0 -2.896046 -0.725259 0.426491 5 6 0 -2.896075 0.725093 0.426722 6 6 0 -1.846488 1.414268 -0.077295 7 6 0 0.429214 1.422037 -1.023306 8 6 0 0.429324 -1.421746 -1.023648 9 1 0 -1.828371 -2.504116 -0.078180 10 1 0 -3.763648 -1.231585 0.848455 11 1 0 -3.763685 1.231251 0.848873 12 1 0 -1.828476 2.504147 -0.077429 13 1 0 1.142146 1.089586 -1.772294 14 1 0 1.142253 -1.089175 -1.772560 15 1 0 0.543854 -2.475750 -0.798423 16 1 0 0.543711 2.476005 -0.797937 17 16 0 1.775520 0.000054 0.359230 18 8 0 3.084181 0.000140 -0.202466 19 8 0 1.377498 -0.000579 1.724245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465417 0.000000 3 C 2.505450 1.460263 0.000000 4 C 2.855789 2.455647 1.353008 0.000000 5 C 2.455643 2.855801 2.435768 1.450352 0.000000 6 C 1.460262 2.505460 2.828504 2.435764 1.353007 7 C 1.367992 2.457342 3.757272 4.215465 3.694030 8 C 2.457462 1.368060 2.464519 3.694061 4.215540 9 H 3.479012 2.182739 1.090029 2.135170 3.438416 10 H 3.944242 3.456590 2.137035 1.089566 2.181544 11 H 3.456588 3.944254 3.396038 2.181544 1.089566 12 H 2.182736 3.479016 3.918424 3.438416 2.135174 13 H 2.175560 2.815219 4.251146 4.943209 4.612565 14 H 2.815403 2.175615 3.451134 4.612604 4.943329 15 H 3.442859 2.143995 2.712866 4.049388 4.855872 16 H 2.143925 3.442764 4.622274 4.855847 4.049396 17 S 2.776025 2.776015 3.912748 4.728016 4.728006 18 O 3.879954 3.879933 5.130970 6.056806 6.056805 19 O 3.249962 3.249757 3.954636 4.524655 4.524775 6 7 8 9 10 6 C 0.000000 7 C 2.464511 0.000000 8 C 3.757377 2.843783 0.000000 9 H 3.918425 4.626513 2.676308 0.000000 10 H 3.396035 5.303328 4.595863 2.494651 0.000000 11 H 2.137037 4.595851 5.303401 4.307880 2.462836 12 H 1.090028 2.676343 4.626622 5.008262 4.307882 13 H 3.451141 1.086177 2.715764 4.960714 6.026855 14 H 4.251320 2.715878 1.086158 3.701025 5.563979 15 H 4.622337 3.905951 1.083867 2.479316 4.776477 16 H 2.712870 1.083858 3.905956 5.562951 5.916940 17 S 3.912735 2.397078 2.397105 4.410241 5.695495 18 O 5.130976 3.121605 3.121597 5.515425 7.036643 19 O 3.954923 3.236064 3.235686 4.449048 5.358523 11 12 13 14 15 11 H 0.000000 12 H 2.494660 0.000000 13 H 5.563970 3.701101 0.000000 14 H 6.026982 4.960914 2.178761 0.000000 15 H 5.916953 5.563017 3.744061 1.797113 0.000000 16 H 4.776511 2.479354 1.797124 3.744149 4.951754 17 S 5.695471 4.410209 2.476214 2.476283 2.997793 18 O 7.036633 5.515422 2.724473 2.724498 3.597006 19 O 5.358679 4.449488 3.670100 3.669881 3.631155 16 17 18 19 16 H 0.000000 17 S 2.997785 0.000000 18 O 3.597009 1.424112 0.000000 19 O 3.631812 1.421860 2.573904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899689 0.6992235 0.6531483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4167240753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= 0.014227 0.000003 -0.026972 Rot= 0.999997 0.000000 -0.002401 0.000002 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376920987833E-02 A.U. after 20 cycles NFock= 19 Conv=0.60D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.62D-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 6 -0.000187636 0.000114830 -0.000136023 2 6 -0.000142004 -0.000167500 -0.000148699 3 6 0.000014556 -0.000137556 0.000077121 4 6 -0.000063098 0.000028077 0.000119537 5 6 -0.000063662 -0.000028014 0.000119605 6 6 0.000013975 0.000138352 0.000076912 7 6 -0.001438199 0.001563876 -0.002370260 8 6 -0.001493148 -0.001518451 -0.002344060 9 1 -0.000014389 -0.000010599 0.000025141 10 1 -0.000000969 0.000008917 0.000013368 11 1 -0.000000785 -0.000009077 0.000012662 12 1 -0.000014737 0.000010619 0.000025066 13 1 -0.000088223 0.000108229 0.000235740 14 1 -0.000086577 -0.000103667 0.000233381 15 1 -0.000262504 -0.000143829 -0.000380733 16 1 -0.000256357 0.000150918 -0.000378224 17 16 0.003902597 -0.000011790 0.004238736 18 8 0.000430352 0.000002252 -0.000400464 19 8 -0.000249191 0.000004413 0.000981193 ------------------------------------------------------------------- Cartesian Forces: Max 0.004238736 RMS 0.000987393 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 = 0.000004607 at pt 24 Maximum DWI gradient std dev = 0.056780047 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # 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 6 0 -0.696203 0.734980 -0.668694 2 6 0 -0.696159 -0.734762 -0.668887 3 6 0 -1.847426 -1.414791 -0.076686 4 6 0 -2.895868 -0.726041 0.426952 5 6 0 -2.895893 0.725873 0.427176 6 6 0 -1.847480 1.414803 -0.076275 7 6 0 0.417744 1.430360 -1.036350 8 6 0 0.417828 -1.430004 -1.036685 9 1 0 -1.829251 -2.504765 -0.076758 10 1 0 -3.763890 -1.231237 0.849439 11 1 0 -3.763924 1.230910 0.849832 12 1 0 -1.829338 2.504778 -0.076028 13 1 0 1.147527 1.088967 -1.764114 14 1 0 1.147605 -1.088427 -1.764367 15 1 0 0.527373 -2.486522 -0.821672 16 1 0 0.527261 2.486829 -0.821095 17 16 0 1.784018 0.000029 0.368492 18 8 0 3.086202 0.000150 -0.204168 19 8 0 1.376510 -0.000556 1.728719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469742 0.000000 3 C 2.509443 1.462381 0.000000 4 C 2.858942 2.457572 1.351761 0.000000 5 C 2.457570 2.858957 2.436308 1.451914 0.000000 6 C 1.462382 2.509455 2.829594 2.436302 1.351761 7 C 1.363672 2.462430 3.761228 4.215607 3.690312 8 C 2.462445 1.363673 2.460326 3.690309 4.215618 9 H 3.482834 2.183443 1.090126 2.134304 3.439287 10 H 3.947334 3.458725 2.136407 1.089578 2.182202 11 H 3.458726 3.947348 3.395752 2.182203 1.089578 12 H 2.183445 3.482843 3.919610 3.439283 2.134305 13 H 2.173613 2.815083 4.252759 4.944094 4.613332 14 H 2.815127 2.173619 3.453258 4.613337 4.944130 15 H 3.449437 2.142203 2.709849 4.046842 4.857761 16 H 2.142210 3.449431 4.627734 4.857774 4.046866 17 S 2.787006 2.786997 3.922663 4.736235 4.736228 18 O 3.881024 3.881020 5.134101 6.058946 6.058938 19 O 3.253419 3.253234 3.956426 4.524835 4.524946 6 7 8 9 10 6 C 0.000000 7 C 2.460331 0.000000 8 C 3.761242 2.860364 0.000000 9 H 3.919611 4.631955 2.669445 0.000000 10 H 3.395748 5.303430 4.591704 2.494503 0.000000 11 H 2.136410 4.591711 5.303439 4.307760 2.462147 12 H 1.090125 2.669451 4.631967 5.009543 4.307759 13 H 3.453265 1.085713 2.721549 4.962186 6.027937 14 H 4.252806 2.721579 1.085712 3.703472 5.565534 15 H 4.627730 3.924292 1.083725 2.471620 4.773185 16 H 2.709869 1.083723 3.924288 5.569847 5.918503 17 S 3.922650 2.426135 2.426106 4.419045 5.703211 18 O 5.134084 3.139856 3.139848 5.518380 7.039188 19 O 3.956685 3.257661 3.257276 4.450586 5.358304 11 12 13 14 15 11 H 0.000000 12 H 2.494510 0.000000 13 H 5.565538 3.703495 0.000000 14 H 6.027975 4.962237 2.177395 0.000000 15 H 5.918484 5.569842 3.749255 1.796672 0.000000 16 H 4.773217 2.471639 1.796672 3.749273 4.973351 17 S 5.703193 4.419016 2.477684 2.477670 3.029618 18 O 7.039170 5.518343 2.716140 2.716133 3.621113 19 O 5.358452 4.450984 3.665975 3.665721 3.661360 16 17 18 19 16 H 0.000000 17 S 3.029642 0.000000 18 O 3.621098 1.422542 0.000000 19 O 3.661947 1.419957 2.580524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745699 0.6971951 0.6516681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1086263854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000256 0.000002 -0.000269 Rot= 1.000000 -0.000001 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318253126238E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.93D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.17D-08 Max=6.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054943 0.000358816 -0.000336588 2 6 0.000052174 -0.000357522 -0.000335455 3 6 -0.000141960 -0.000160740 0.000196288 4 6 -0.000024338 -0.000084286 0.000164694 5 6 -0.000023594 0.000083680 0.000163588 6 6 -0.000140865 0.000159626 0.000195321 7 6 -0.002754625 0.002283148 -0.003673316 8 6 -0.002752571 -0.002281355 -0.003675970 9 1 -0.000020876 -0.000013937 0.000035821 10 1 -0.000002447 0.000010755 0.000024862 11 1 -0.000002371 -0.000010696 0.000024666 12 1 -0.000020835 0.000013853 0.000035707 13 1 -0.000011278 0.000082075 0.000245081 14 1 -0.000011704 -0.000081772 0.000245174 15 1 -0.000407525 -0.000216301 -0.000587637 16 1 -0.000407937 0.000217083 -0.000587111 17 16 0.006243791 -0.000006361 0.006822145 18 8 0.000711569 0.000001191 -0.000608015 19 8 -0.000339553 0.000002741 0.001650745 ------------------------------------------------------------------- Cartesian Forces: Max 0.006822145 RMS 0.001588399 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 = 0.000003103 at pt 14 Maximum DWI gradient std dev = 0.030277367 at pt 12 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # 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 6 0 -0.695234 0.736799 -0.670193 2 6 0 -0.695193 -0.736581 -0.670385 3 6 0 -1.848347 -1.415239 -0.075797 4 6 0 -2.895766 -0.726669 0.427490 5 6 0 -2.895789 0.726499 0.427711 6 6 0 -1.848399 1.415250 -0.075389 7 6 0 0.406590 1.438270 -1.049558 8 6 0 0.406675 -1.437906 -1.049899 9 1 0 -1.830051 -2.505291 -0.075299 10 1 0 -3.764027 -1.230921 0.850626 11 1 0 -3.764059 1.230595 0.851013 12 1 0 -1.830138 2.505301 -0.074573 13 1 0 1.151587 1.089255 -1.757438 14 1 0 1.151659 -1.088701 -1.757698 15 1 0 0.509956 -2.497150 -0.846235 16 1 0 0.509834 2.497468 -0.845644 17 16 0 1.792594 0.000023 0.377900 18 8 0 3.088221 0.000153 -0.205803 19 8 0 1.375661 -0.000550 1.733405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473380 0.000000 3 C 2.512816 1.464198 0.000000 4 C 2.861641 2.459258 1.350746 0.000000 5 C 2.459257 2.861650 2.436740 1.453168 0.000000 6 C 1.464199 2.512823 2.830489 2.436736 1.350745 7 C 1.360145 2.467321 3.765032 4.215944 3.687092 8 C 2.467331 1.360147 2.456524 3.687092 4.215952 9 H 3.486095 2.184117 1.090205 2.133551 3.439954 10 H 3.949975 3.460576 2.135899 1.089583 2.182702 11 H 3.460577 3.949984 3.395493 2.182702 1.089582 12 H 2.184118 3.486100 3.920583 3.439951 2.133551 13 H 2.171883 2.815307 4.254410 4.944953 4.613862 14 H 2.815338 2.171888 3.454772 4.613866 4.944977 15 H 3.455706 2.140774 2.706603 4.044246 4.859419 16 H 2.140777 3.455703 4.632814 4.859429 4.044260 17 S 2.798326 2.798316 3.932589 4.744603 4.744596 18 O 3.882375 3.882374 5.137113 6.061141 6.061130 19 O 3.257234 3.257052 3.958382 4.525235 4.525343 6 7 8 9 10 6 C 0.000000 7 C 2.456524 0.000000 8 C 3.765040 2.876175 0.000000 9 H 3.920584 4.637177 2.663100 0.000000 10 H 3.395490 5.303708 4.587983 2.494317 0.000000 11 H 2.135900 4.587986 5.303714 4.307585 2.461516 12 H 1.090205 2.663100 4.637184 5.010592 4.307584 13 H 3.454776 1.085323 2.728011 4.963921 6.028969 14 H 4.254442 2.728034 1.085322 3.705103 5.566646 15 H 4.632809 3.942024 1.083579 2.463746 4.769655 16 H 2.706613 1.083578 3.942021 5.576387 5.919806 17 S 3.932578 2.455036 2.454999 4.427815 5.710931 18 O 5.137093 3.157728 3.157720 5.521203 7.041653 19 O 3.958635 3.279358 3.278980 4.452160 5.358125 11 12 13 14 15 11 H 0.000000 12 H 2.494321 0.000000 13 H 5.566648 3.705119 0.000000 14 H 6.028995 4.963957 2.177955 0.000000 15 H 5.919792 5.576381 3.755566 1.796183 0.000000 16 H 4.769673 2.463754 1.796185 3.755581 4.994618 17 S 5.710914 4.427792 2.481328 2.481309 3.062603 18 O 7.041632 5.521163 2.710031 2.710028 3.646110 19 O 5.358270 4.452552 3.663860 3.663611 3.692831 16 17 18 19 16 H 0.000000 17 S 3.062641 0.000000 18 O 3.646102 1.421041 0.000000 19 O 3.693406 1.418177 2.587159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593463 0.6950871 0.6501969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7967166835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238218979763E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081587 0.000411672 -0.000428694 2 6 0.000080986 -0.000411674 -0.000428733 3 6 -0.000208407 -0.000147680 0.000221816 4 6 -0.000027780 -0.000104043 0.000217060 5 6 -0.000027521 0.000103631 0.000216330 6 6 -0.000208095 0.000147153 0.000221116 7 6 -0.003401424 0.002601926 -0.004498583 8 6 -0.003401386 -0.002599310 -0.004500366 9 1 -0.000022960 -0.000012986 0.000043126 10 1 -0.000000792 0.000010518 0.000036516 11 1 -0.000000776 -0.000010509 0.000036381 12 1 -0.000022967 0.000012940 0.000043041 13 1 -0.000007591 0.000089838 0.000218049 14 1 -0.000007701 -0.000089504 0.000217897 15 1 -0.000514403 -0.000252786 -0.000739525 16 1 -0.000514599 0.000253091 -0.000739209 17 16 0.007666614 -0.000004954 0.008434281 18 8 0.000875577 0.000000829 -0.000697731 19 8 -0.000338361 0.000001847 0.002127227 ------------------------------------------------------------------- Cartesian Forces: Max 0.008434281 RMS 0.001946198 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 = 0.000002226 at pt 67 Maximum DWI gradient std dev = 0.016394001 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73275 # 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 6 0 -0.694600 0.738303 -0.671648 2 6 0 -0.694561 -0.738084 -0.671840 3 6 0 -1.849211 -1.415576 -0.075047 4 6 0 -2.895743 -0.727159 0.428122 5 6 0 -2.895766 0.726987 0.428341 6 6 0 -1.849263 1.415586 -0.074640 7 6 0 0.395748 1.445671 -1.062972 8 6 0 0.395833 -1.445300 -1.063318 9 1 0 -1.830790 -2.505689 -0.073825 10 1 0 -3.764059 -1.230651 0.852041 11 1 0 -3.764091 1.230326 0.852424 12 1 0 -1.830877 2.505699 -0.073101 13 1 0 1.154238 1.090267 -1.752495 14 1 0 1.154307 -1.089703 -1.752758 15 1 0 0.491762 -2.507411 -0.872088 16 1 0 0.491634 2.507739 -0.871486 17 16 0 1.801235 0.000018 0.387453 18 8 0 3.090239 0.000154 -0.207321 19 8 0 1.375007 -0.000547 1.738340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476386 0.000000 3 C 2.515602 1.465734 0.000000 4 C 2.863931 2.460740 1.349936 0.000000 5 C 2.460739 2.863937 2.437059 1.454146 0.000000 6 C 1.465734 2.515606 2.831162 2.437056 1.349936 7 C 1.357337 2.471951 3.768630 4.216451 3.684371 8 C 2.471957 1.357339 2.453118 3.684372 4.216457 9 H 3.488811 2.184736 1.090269 2.132896 3.440428 10 H 3.952212 3.462175 2.135493 1.089580 2.183072 11 H 3.462175 3.952218 3.395256 2.183072 1.089579 12 H 2.184736 3.488814 3.921318 3.440426 2.132896 13 H 2.170326 2.815802 4.256030 4.945753 4.614169 14 H 2.815823 2.170330 3.455724 4.614172 4.945771 15 H 3.461544 2.139622 2.703244 4.041662 4.860843 16 H 2.139624 3.461543 4.637486 4.860850 4.041671 17 S 2.809974 2.809963 3.942533 4.753109 4.753102 18 O 3.884002 3.884004 5.140035 6.063395 6.063383 19 O 3.261474 3.261294 3.960589 4.525919 4.526025 6 7 8 9 10 6 C 0.000000 7 C 2.453116 0.000000 8 C 3.768635 2.890970 0.000000 9 H 3.921319 4.642104 2.657325 0.000000 10 H 3.395254 5.304146 4.584689 2.494088 0.000000 11 H 2.135494 4.584689 5.304150 4.307365 2.460977 12 H 1.090269 2.657323 4.642107 5.011388 4.307365 13 H 3.455727 1.084924 2.734820 4.965806 6.029918 14 H 4.256052 2.734837 1.084923 3.706027 5.567330 15 H 4.637480 3.958852 1.083444 2.455906 4.765999 16 H 2.703250 1.083444 3.958850 5.582507 5.920898 17 S 3.942524 2.483755 2.483714 4.436547 5.718643 18 O 5.140013 3.175207 3.175199 5.523912 7.044042 19 O 3.960839 3.301188 3.300815 4.453854 5.358048 11 12 13 14 15 11 H 0.000000 12 H 2.494091 0.000000 13 H 5.567331 3.706039 0.000000 14 H 6.029937 4.965832 2.179970 0.000000 15 H 5.920887 5.582499 3.762616 1.795674 0.000000 16 H 4.766009 2.455907 1.795674 3.762627 5.015150 17 S 5.718628 4.436529 2.487293 2.487270 3.096508 18 O 7.044020 5.523871 2.706290 2.706289 3.671768 19 O 5.358192 4.454243 3.663951 3.663705 3.725429 16 17 18 19 16 H 0.000000 17 S 3.096554 0.000000 18 O 3.671763 1.419608 0.000000 19 O 3.725995 1.416533 2.593765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443348 0.6928925 0.6487422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4820384759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000342 0.000000 -0.000387 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146425496916E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049127 0.000397039 -0.000486772 2 6 0.000048757 -0.000396850 -0.000486932 3 6 -0.000241315 -0.000114217 0.000212156 4 6 -0.000039947 -0.000096681 0.000264466 5 6 -0.000039911 0.000096342 0.000263911 6 6 -0.000241299 0.000113910 0.000211617 7 6 -0.003696426 0.002622131 -0.004947528 8 6 -0.003696379 -0.002619975 -0.004949287 9 1 -0.000022625 -0.000010082 0.000046277 10 1 0.000001745 0.000009261 0.000046691 11 1 0.000001734 -0.000009274 0.000046584 12 1 -0.000022655 0.000010052 0.000046204 13 1 -0.000020901 0.000096701 0.000166609 14 1 -0.000020978 -0.000096482 0.000166493 15 1 -0.000577052 -0.000254999 -0.000832313 16 1 -0.000577184 0.000255281 -0.000832045 17 16 0.008398490 -0.000003923 0.009315411 18 8 0.000955760 0.000000557 -0.000692134 19 8 -0.000258943 0.000001211 0.002440591 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315411 RMS 0.002128428 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 = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011101130 at pt 24 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97703 # 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 6 0 -0.694271 0.739539 -0.673121 2 6 0 -0.694232 -0.739320 -0.673314 3 6 0 -1.850041 -1.415805 -0.074415 4 6 0 -2.895784 -0.727540 0.428856 5 6 0 -2.895807 0.727368 0.429074 6 6 0 -1.850094 1.415814 -0.074009 7 6 0 0.385156 1.452486 -1.076594 8 6 0 0.385241 -1.452110 -1.076945 9 1 0 -1.831472 -2.505967 -0.072362 10 1 0 -3.763992 -1.230430 0.853685 11 1 0 -3.764025 1.230104 0.854065 12 1 0 -1.831560 2.505975 -0.071640 13 1 0 1.155627 1.091718 -1.749223 14 1 0 1.155694 -1.091147 -1.749490 15 1 0 0.473057 -2.517090 -0.898944 16 1 0 0.472926 2.517426 -0.898334 17 16 0 1.809915 0.000014 0.397137 18 8 0 3.092254 0.000155 -0.208678 19 8 0 1.374608 -0.000545 1.743526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478859 0.000000 3 C 2.517889 1.467040 0.000000 4 C 2.865891 2.462061 1.349284 0.000000 5 C 2.462060 2.865896 2.437277 1.454908 0.000000 6 C 1.467040 2.517892 2.831619 2.437275 1.349284 7 C 1.355082 2.476233 3.771945 4.217044 3.682058 8 C 2.476237 1.355084 2.450076 3.682060 4.217048 9 H 3.491052 2.185291 1.090322 2.132318 3.440741 10 H 3.954125 3.463573 2.135167 1.089571 2.183349 11 H 3.463573 3.954130 3.395032 2.183350 1.089570 12 H 2.185292 3.491055 3.921825 3.440740 2.132318 13 H 2.168905 2.816426 4.257545 4.946479 4.614308 14 H 2.816443 2.168908 3.456258 4.614311 4.946493 15 H 3.466884 2.138677 2.699901 4.039137 4.862035 16 H 2.138679 3.466884 4.641694 4.862041 4.039143 17 S 2.821931 2.821921 3.952491 4.761716 4.761710 18 O 3.885893 3.885896 5.142884 6.065689 6.065677 19 O 3.266216 3.266038 3.963109 4.526933 4.527039 6 7 8 9 10 6 C 0.000000 7 C 2.450074 0.000000 8 C 3.771948 2.904597 0.000000 9 H 3.921825 4.646641 2.652097 0.000000 10 H 3.395031 5.304663 4.581769 2.493830 0.000000 11 H 2.135168 4.581768 5.304666 4.307117 2.460534 12 H 1.090321 2.652093 4.646642 5.011942 4.307116 13 H 3.456260 1.084532 2.741626 4.967691 6.030767 14 H 4.257563 2.741639 1.084531 3.706431 5.567695 15 H 4.641689 3.974521 1.083317 2.448309 4.762330 16 H 2.699904 1.083317 3.974519 5.588108 5.921779 17 S 3.952484 2.512270 2.512226 4.445230 5.726331 18 O 5.142861 3.192323 3.192315 5.526509 7.046351 19 O 3.963358 3.323160 3.322791 4.455730 5.358138 11 12 13 14 15 11 H 0.000000 12 H 2.493832 0.000000 13 H 5.567695 3.706439 0.000000 14 H 6.030782 4.967710 2.182864 0.000000 15 H 5.921770 5.588101 3.769929 1.795197 0.000000 16 H 4.762337 2.448307 1.795198 3.769938 5.034515 17 S 5.726317 4.445214 2.495350 2.495324 3.130947 18 O 7.046329 5.526469 2.704683 2.704682 3.697726 19 O 5.358281 4.456117 3.666099 3.665855 3.758781 16 17 18 19 16 H 0.000000 17 S 3.130998 0.000000 18 O 3.697723 1.418240 0.000000 19 O 3.759339 1.415011 2.600271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295707 0.6906137 0.6473104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1663621165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.495313612703E-03 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-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 6 -0.000016604 0.000350152 -0.000532681 2 6 -0.000016832 -0.000349887 -0.000532896 3 6 -0.000254977 -0.000074894 0.000186399 4 6 -0.000053155 -0.000079002 0.000306458 5 6 -0.000053233 0.000078702 0.000306001 6 6 -0.000255109 0.000074707 0.000185959 7 6 -0.003762005 0.002452661 -0.005135120 8 6 -0.003761995 -0.002450752 -0.005136754 9 1 -0.000021119 -0.000006584 0.000046332 10 1 0.000004521 0.000007566 0.000055112 11 1 0.000004497 -0.000007589 0.000055022 12 1 -0.000021160 0.000006563 0.000046266 13 1 -0.000042327 0.000097632 0.000107489 14 1 -0.000042376 -0.000097470 0.000107396 15 1 -0.000601856 -0.000234518 -0.000875804 16 1 -0.000601944 0.000234780 -0.000875573 17 16 0.008639220 -0.000003147 0.009673235 18 8 0.000979125 0.000000337 -0.000618099 19 8 -0.000122670 0.000000745 0.002631258 ------------------------------------------------------------------- Cartesian Forces: Max 0.009673235 RMS 0.002189387 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 = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008589134 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22131 # 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 6 0 -0.694240 0.740552 -0.674678 2 6 0 -0.694202 -0.740331 -0.674872 3 6 0 -1.850855 -1.415937 -0.073883 4 6 0 -2.895874 -0.727837 0.429701 5 6 0 -2.895898 0.727664 0.429918 6 6 0 -1.850908 1.415945 -0.073479 7 6 0 0.374768 1.458655 -1.090434 8 6 0 0.374854 -1.458274 -1.090788 9 1 0 -1.832103 -2.506136 -0.070928 10 1 0 -3.763829 -1.230256 0.855566 11 1 0 -3.763863 1.229929 0.855943 12 1 0 -1.832192 2.506144 -0.070209 13 1 0 1.155856 1.093337 -1.747571 14 1 0 1.155922 -1.092761 -1.747840 15 1 0 0.454121 -2.526006 -0.926530 16 1 0 0.453987 2.526349 -0.925913 17 16 0 1.818612 0.000011 0.406940 18 8 0 3.094265 0.000155 -0.209829 19 8 0 1.374528 -0.000544 1.748974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480883 0.000000 3 C 2.519754 1.468154 0.000000 4 C 2.867579 2.463249 1.348756 0.000000 5 C 2.463248 2.867583 2.437407 1.455501 0.000000 6 C 1.468154 2.519756 2.831882 2.437406 1.348756 7 C 1.353257 2.480107 3.774925 4.217661 3.680091 8 C 2.480110 1.353259 2.447380 3.680093 4.217664 9 H 3.492883 2.185780 1.090365 2.131804 3.440926 10 H 3.955769 3.464806 2.134906 1.089556 2.183560 11 H 3.464805 3.955773 3.394817 2.183560 1.089556 12 H 2.185780 3.492884 3.922127 3.440924 2.131803 13 H 2.167582 2.817045 4.258874 4.947091 4.614313 14 H 2.817058 2.167585 3.456484 4.614315 4.947102 15 H 3.471680 2.137898 2.696697 4.036736 4.863018 16 H 2.137900 3.471680 4.645414 4.863022 4.036740 17 S 2.834205 2.834194 3.962460 4.770394 4.770388 18 O 3.888064 3.888067 5.145679 6.068009 6.067997 19 O 3.271561 3.271385 3.966011 4.528330 4.528436 6 7 8 9 10 6 C 0.000000 7 C 2.447378 0.000000 8 C 3.774927 2.916930 0.000000 9 H 3.922127 4.650725 2.647411 0.000000 10 H 3.394816 5.305200 4.579191 2.493557 0.000000 11 H 2.134906 4.579189 5.305203 4.306852 2.460185 12 H 1.090364 2.647408 4.650726 5.012280 4.306851 13 H 3.456486 1.084152 2.748099 4.969430 6.031477 14 H 4.258887 2.748110 1.084151 3.706475 5.567816 15 H 4.645410 3.988820 1.083196 2.441161 4.758775 16 H 2.696699 1.083196 3.988818 5.593131 5.922477 17 S 3.962454 2.540562 2.540517 4.453858 5.733975 18 O 5.145657 3.209104 3.209097 5.529005 7.048577 19 O 3.966259 3.345298 3.344933 4.457860 5.358459 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 5.567817 3.706481 0.000000 14 H 6.031489 4.969446 2.186099 0.000000 15 H 5.922469 5.593125 3.777060 1.794788 0.000000 16 H 4.758779 2.441159 1.794788 3.777067 5.052355 17 S 5.733962 4.453846 2.505300 2.505273 3.165555 18 O 7.048555 5.528965 2.705019 2.705018 3.723642 19 O 5.358603 4.458247 3.670180 3.669937 3.792549 16 17 18 19 16 H 0.000000 17 S 3.165609 0.000000 18 O 3.723641 1.416932 0.000000 19 O 3.793100 1.413600 2.606608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150707 0.6882507 0.6459050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8508018081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.479171527729E-03 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099133 0.000293565 -0.000579015 2 6 -0.000099270 -0.000293254 -0.000579247 3 6 -0.000258869 -0.000038707 0.000155067 4 6 -0.000062871 -0.000059973 0.000343047 5 6 -0.000063009 0.000059696 0.000342655 6 6 -0.000259069 0.000038592 0.000154690 7 6 -0.003681691 0.002170153 -0.005139235 8 6 -0.003681704 -0.002168416 -0.005140705 9 1 -0.000019151 -0.000003322 0.000044311 10 1 0.000007285 0.000005816 0.000061973 11 1 0.000007254 -0.000005846 0.000061893 12 1 -0.000019196 0.000003305 0.000044251 13 1 -0.000065065 0.000090678 0.000048774 14 1 -0.000065098 -0.000090552 0.000048700 15 1 -0.000596274 -0.000200340 -0.000879789 16 1 -0.000596331 0.000200589 -0.000879588 17 16 0.008534560 -0.000002520 0.009659565 18 8 0.000965620 0.000000145 -0.000497755 19 8 0.000052012 0.000000391 0.002730408 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659565 RMS 0.002167638 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= -0.0001848279 Current lowest Hessian eigenvalue = 0.0000547036 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007309619 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46559 # 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 6 0 -0.694520 0.741377 -0.676388 2 6 0 -0.694482 -0.741155 -0.676582 3 6 0 -1.851670 -1.415988 -0.073440 4 6 0 -2.896000 -0.728069 0.430670 5 6 0 -2.896024 0.727895 0.430885 6 6 0 -1.851724 1.415996 -0.073036 7 6 0 0.364555 1.464124 -1.104498 8 6 0 0.364640 -1.463738 -1.104856 9 1 0 -1.832693 -2.506215 -0.069538 10 1 0 -3.763567 -1.230125 0.857704 11 1 0 -3.763602 1.229796 0.858079 12 1 0 -1.832784 2.506222 -0.068820 13 1 0 1.155006 1.094876 -1.747496 14 1 0 1.155071 -1.094296 -1.747767 15 1 0 0.435227 -2.534014 -0.954579 16 1 0 0.435091 2.534365 -0.953956 17 16 0 1.827300 0.000009 0.416851 18 8 0 3.096277 0.000156 -0.210731 19 8 0 1.374835 -0.000543 1.754700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482532 0.000000 3 C 2.521263 1.469103 0.000000 4 C 2.869035 2.464317 1.348326 0.000000 5 C 2.464316 2.869038 2.437468 1.455963 0.000000 6 C 1.469103 2.521265 2.831984 2.437467 1.348326 7 C 1.351770 2.483532 3.777536 4.218254 3.678425 8 C 2.483534 1.351771 2.445022 3.678427 4.218257 9 H 3.494361 2.186198 1.090399 2.131346 3.441012 10 H 3.957184 3.465892 2.134695 1.089538 2.183723 11 H 3.465892 3.957188 3.394611 2.183723 1.089537 12 H 2.186199 3.494362 3.922259 3.441011 2.131345 13 H 2.166328 2.817529 4.259930 4.947543 4.614202 14 H 2.817540 2.166331 3.456494 4.614204 4.947552 15 H 3.475903 2.137257 2.693750 4.034529 4.863825 16 H 2.137258 3.475904 4.648642 4.863829 4.034532 17 S 2.846818 2.846807 3.972437 4.779106 4.779101 18 O 3.890550 3.890554 5.148446 6.070344 6.070333 19 O 3.277631 3.277456 3.969373 4.530163 4.530270 6 7 8 9 10 6 C 0.000000 7 C 2.445019 0.000000 8 C 3.777538 2.927863 0.000000 9 H 3.922259 4.654314 2.643278 0.000000 10 H 3.394610 5.305715 4.576933 2.493283 0.000000 11 H 2.134696 4.576931 5.305717 4.306584 2.459921 12 H 1.090399 2.643274 4.654314 5.012438 4.306584 13 H 3.456494 1.083791 2.753937 4.970890 6.032003 14 H 4.259941 2.753947 1.083790 3.706306 5.567758 15 H 4.648638 4.001572 1.083077 2.434652 4.755457 16 H 2.693750 1.083076 4.001571 5.597543 5.923025 17 S 3.972433 2.568611 2.568565 4.462430 5.741549 18 O 5.148424 3.225574 3.225567 5.531417 7.050716 19 O 3.969620 3.367630 3.367268 4.460322 5.359072 11 12 13 14 15 11 H 0.000000 12 H 2.493284 0.000000 13 H 5.567758 3.706311 0.000000 14 H 6.032013 4.970902 2.189172 0.000000 15 H 5.923020 5.597537 3.783602 1.794467 0.000000 16 H 4.755459 2.434649 1.794467 3.783608 5.068379 17 S 5.741537 4.462421 2.516965 2.516936 3.199994 18 O 7.050695 5.531379 2.707137 2.707136 3.749201 19 O 5.359217 4.460709 3.676091 3.675849 3.826425 16 17 18 19 16 H 0.000000 17 S 3.200050 0.000000 18 O 3.749201 1.415684 0.000000 19 O 3.826969 1.412290 2.612715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008391 0.6858019 0.6445278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5360159601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142865949823E-02 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189907 0.000238395 -0.000630886 2 6 -0.000189990 -0.000238051 -0.000631112 3 6 -0.000258302 -0.000010522 0.000122698 4 6 -0.000067018 -0.000043270 0.000374810 5 6 -0.000067182 0.000043006 0.000374463 6 6 -0.000258538 0.000010454 0.000122368 7 6 -0.003509106 0.001829415 -0.005014829 8 6 -0.003509137 -0.001827817 -0.005016123 9 1 -0.000017123 -0.000000732 0.000040999 10 1 0.000009988 0.000004256 0.000067634 11 1 0.000009953 -0.000004290 0.000067563 12 1 -0.000017171 0.000000718 0.000040944 13 1 -0.000085794 0.000076626 -0.000005208 14 1 -0.000085812 -0.000076515 -0.000005268 15 1 -0.000567758 -0.000159750 -0.000853635 16 1 -0.000567796 0.000159981 -0.000853466 17 16 0.008191484 -0.000002010 0.009385498 18 8 0.000929879 -0.000000019 -0.000349003 19 8 0.000249330 0.000000125 0.002762554 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385498 RMS 0.002090605 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 = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006533565 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70987 # 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 6 0 -0.695136 0.742044 -0.678324 2 6 0 -0.695099 -0.741822 -0.678519 3 6 0 -1.852503 -1.415978 -0.073079 4 6 0 -2.896145 -0.728250 0.431778 5 6 0 -2.896170 0.728075 0.431993 6 6 0 -1.852557 1.415986 -0.072677 7 6 0 0.354499 1.468848 -1.118788 8 6 0 0.354584 -1.468457 -1.119150 9 1 0 -1.833253 -2.506224 -0.068200 10 1 0 -3.763195 -1.230030 0.860132 11 1 0 -3.763231 1.229700 0.860504 12 1 0 -1.833345 2.506231 -0.067484 13 1 0 1.153136 1.096109 -1.748961 14 1 0 1.153200 -1.095525 -1.749234 15 1 0 0.416641 -2.541006 -0.982830 16 1 0 0.416504 2.541364 -0.982201 17 16 0 1.835954 0.000007 0.426855 18 8 0 3.098296 0.000155 -0.211335 19 8 0 1.375602 -0.000543 1.760725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483866 0.000000 3 C 2.522475 1.469907 0.000000 4 C 2.870284 2.465269 1.347977 0.000000 5 C 2.465268 2.870287 2.437479 1.456325 0.000000 6 C 1.469907 2.522476 2.831964 2.437478 1.347977 7 C 1.350550 2.486474 3.779759 4.218789 3.677025 8 C 2.486475 1.350551 2.443000 3.677027 4.218791 9 H 3.495541 2.186550 1.090427 2.130942 3.441029 10 H 3.958397 3.466845 2.134527 1.089516 2.183852 11 H 3.466844 3.958400 3.394418 2.183852 1.089516 12 H 2.186550 3.495542 3.922260 3.441028 2.130941 13 H 2.165118 2.817766 4.260636 4.947786 4.613988 14 H 2.817775 2.165120 3.456361 4.613990 4.947794 15 H 3.479539 2.136734 2.691161 4.032586 4.864497 16 H 2.136735 3.479539 4.651392 4.864500 4.032588 17 S 2.859800 2.859788 3.982419 4.787812 4.787808 18 O 3.893405 3.893409 5.151209 6.072684 6.072673 19 O 3.284562 3.284388 3.973280 4.532491 4.532598 6 7 8 9 10 6 C 0.000000 7 C 2.442998 0.000000 8 C 3.779760 2.937305 0.000000 9 H 3.922260 4.657380 2.639713 0.000000 10 H 3.394417 5.306173 4.574988 2.493021 0.000000 11 H 2.134527 4.574986 5.306175 4.306326 2.459730 12 H 1.090427 2.639710 4.657380 5.012455 4.306325 13 H 3.456362 1.083454 2.758867 4.971949 6.032296 14 H 4.260646 2.758875 1.083454 3.706056 5.567569 15 H 4.651389 4.012639 1.082956 2.428946 4.752494 16 H 2.691161 1.082956 4.012638 5.601335 5.923469 17 S 3.982416 2.596385 2.596339 4.470945 5.749017 18 O 5.151188 3.241751 3.241744 5.533769 7.052763 19 O 3.973528 3.390185 3.389827 4.463199 5.360032 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.567569 3.706060 0.000000 14 H 6.032305 4.971960 2.191634 0.000000 15 H 5.923465 5.601330 3.789193 1.794243 0.000000 16 H 4.752496 2.428943 1.794244 3.789198 5.082370 17 S 5.749006 4.470938 2.530189 2.530159 3.233946 18 O 7.052743 5.533732 2.710914 2.710912 3.774120 19 O 5.360178 4.463587 3.683752 3.683511 3.860136 16 17 18 19 16 H 0.000000 17 S 3.234003 0.000000 18 O 3.774120 1.414495 0.000000 19 O 3.860674 1.411075 2.618530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868725 0.6832658 0.6431794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2223312231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233336078571E-02 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283407 0.000189486 -0.000688893 2 6 -0.000283450 -0.000189126 -0.000689099 3 6 -0.000256298 0.000007898 0.000090561 4 6 -0.000064873 -0.000030070 0.000402453 5 6 -0.000065050 0.000029818 0.000402140 6 6 -0.000256549 -0.000007933 0.000090268 7 6 -0.003280177 0.001469860 -0.004801252 8 6 -0.003280213 -0.001468374 -0.004802364 9 1 -0.000015299 0.000001034 0.000036908 10 1 0.000012710 0.000003018 0.000072496 11 1 0.000012673 -0.000003054 0.000072432 12 1 -0.000015346 -0.000001044 0.000036857 13 1 -0.000102868 0.000057399 -0.000052218 14 1 -0.000102880 -0.000057302 -0.000052264 15 1 -0.000523314 -0.000118279 -0.000805830 16 1 -0.000523337 0.000118495 -0.000805687 17 16 0.007689246 -0.000001573 0.008933094 18 8 0.000882351 -0.000000169 -0.000186089 19 8 0.000456082 -0.000000084 0.002746487 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933094 RMS 0.001978059 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 = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006031745 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95414 # 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 6 0 -0.696123 0.742580 -0.680562 2 6 0 -0.696086 -0.742356 -0.680758 3 6 0 -1.853369 -1.415929 -0.072803 4 6 0 -2.896293 -0.728392 0.433046 5 6 0 -2.896318 0.728217 0.433260 6 6 0 -1.853424 1.415936 -0.072401 7 6 0 0.344596 1.472791 -1.133292 8 6 0 0.344681 -1.472396 -1.133657 9 1 0 -1.833795 -2.506185 -0.066928 10 1 0 -3.762695 -1.229963 0.862894 11 1 0 -3.762733 1.229632 0.863264 12 1 0 -1.833889 2.506192 -0.066214 13 1 0 1.150297 1.096841 -1.751930 14 1 0 1.150362 -1.096253 -1.752205 15 1 0 0.398611 -2.546909 -1.011032 16 1 0 0.398473 2.547275 -1.010397 17 16 0 1.844539 0.000006 0.436932 18 8 0 3.100333 0.000155 -0.211596 19 8 0 1.376903 -0.000544 1.767072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484936 0.000000 3 C 2.523440 1.470583 0.000000 4 C 2.871346 2.466103 1.347694 0.000000 5 C 2.466102 2.871348 2.437458 1.456609 0.000000 6 C 1.470582 2.523441 2.831865 2.437457 1.347694 7 C 1.349544 2.488912 3.781586 4.219240 3.675867 8 C 2.488914 1.349545 2.441317 3.675869 4.219242 9 H 3.496472 2.186838 1.090448 2.130593 3.441003 10 H 3.959425 3.467667 2.134394 1.089493 2.183956 11 H 3.467667 3.959427 3.394242 2.183956 1.089493 12 H 2.186838 3.496473 3.922174 3.441002 2.130592 13 H 2.163932 2.817657 4.260926 4.947776 4.613679 14 H 2.817665 2.163934 3.456151 4.613681 4.947784 15 H 3.482584 2.136318 2.689016 4.030975 4.865078 16 H 2.136319 3.482585 4.653693 4.865081 4.030976 17 S 2.873182 2.873170 3.992396 4.796464 4.796461 18 O 3.896692 3.896695 5.154001 6.075020 6.075010 19 O 3.292504 3.292330 3.977827 4.535371 4.535478 6 7 8 9 10 6 C 0.000000 7 C 2.441314 0.000000 8 C 3.781586 2.945187 0.000000 9 H 3.922174 4.659911 2.636738 0.000000 10 H 3.394242 5.306551 4.573350 2.492784 0.000000 11 H 2.134394 4.573348 5.306553 4.306087 2.459594 12 H 1.090448 2.636735 4.659911 5.012377 4.306087 13 H 3.456151 1.083146 2.762655 4.972508 6.032315 14 H 4.260935 2.762662 1.083146 3.705841 5.567293 15 H 4.653690 4.021922 1.082831 2.424175 4.749991 16 H 2.689016 1.082831 4.021921 5.604518 5.923856 17 S 3.992394 2.623839 2.623794 4.479398 5.756331 18 O 5.153981 3.257648 3.257640 5.536090 7.054706 19 O 3.978076 3.412988 3.412633 4.466584 5.361387 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567292 3.705844 0.000000 14 H 6.032323 4.972517 2.193094 0.000000 15 H 5.923853 5.604513 3.793531 1.794121 0.000000 16 H 4.749993 2.424173 1.794121 3.793536 5.094184 17 S 5.756322 4.479393 2.544826 2.544796 3.267122 18 O 7.054687 5.536055 2.716245 2.716243 3.798149 19 O 5.361534 4.466972 3.693099 3.692859 3.893443 16 17 18 19 16 H 0.000000 17 S 3.267178 0.000000 18 O 3.798151 1.413368 0.000000 19 O 3.893975 1.409949 2.623994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731631 0.6806415 0.6418597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9098513418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318140237198E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-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 6 -0.000374942 0.000148440 -0.000750756 2 6 -0.000374957 -0.000148068 -0.000750938 3 6 -0.000254592 0.000016972 0.000058248 4 6 -0.000056480 -0.000020422 0.000426684 5 6 -0.000056661 0.000020178 0.000426400 6 6 -0.000254847 -0.000016984 0.000057984 7 6 -0.003020115 0.001119910 -0.004527741 8 6 -0.003020148 -0.001118527 -0.004528674 9 1 -0.000013853 0.000001996 0.000032251 10 1 0.000015544 0.000002140 0.000076858 11 1 0.000015508 -0.000002177 0.000076799 12 1 -0.000013899 -0.000002003 0.000032204 13 1 -0.000115652 0.000035454 -0.000091095 14 1 -0.000115660 -0.000035364 -0.000091129 15 1 -0.000469202 -0.000079837 -0.000743751 16 1 -0.000469216 0.000080038 -0.000743631 17 16 0.007087563 -0.000001194 0.008364267 18 8 0.000830248 -0.000000305 -0.000020268 19 8 0.000661361 -0.000000249 0.002696288 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364267 RMS 0.001844524 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 = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005661609 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19841 # 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 6 0 -0.697518 0.743006 -0.683176 2 6 0 -0.697481 -0.742781 -0.683372 3 6 0 -1.854288 -1.415861 -0.072622 4 6 0 -2.896422 -0.728505 0.434495 5 6 0 -2.896448 0.728329 0.434708 6 6 0 -1.854344 1.415869 -0.072221 7 6 0 0.334851 1.475935 -1.147986 8 6 0 0.334937 -1.475536 -1.148354 9 1 0 -1.834337 -2.506119 -0.065745 10 1 0 -3.762040 -1.229915 0.866048 11 1 0 -3.762079 1.229583 0.866416 12 1 0 -1.834433 2.506126 -0.065033 13 1 0 1.146541 1.096918 -1.756358 14 1 0 1.146605 -1.096327 -1.756634 15 1 0 0.381360 -2.551693 -1.038940 16 1 0 0.381222 2.552066 -1.038300 17 16 0 1.853016 0.000004 0.447054 18 8 0 3.102401 0.000154 -0.211467 19 8 0 1.378814 -0.000544 1.773766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485786 0.000000 3 C 2.524203 1.471141 0.000000 4 C 2.872231 2.466815 1.347468 0.000000 5 C 2.466814 2.872233 2.437424 1.456835 0.000000 6 C 1.471141 2.524204 2.831730 2.437423 1.347467 7 C 1.348711 2.490839 3.783019 4.219590 3.674933 8 C 2.490840 1.348712 2.439973 3.674935 4.219592 9 H 3.497198 2.187068 1.090462 2.130300 3.440958 10 H 3.960279 3.468361 2.134290 1.089470 2.184039 11 H 3.468361 3.960281 3.394088 2.184039 1.089470 12 H 2.187068 3.497198 3.922044 3.440957 2.130299 13 H 2.162759 2.817128 4.260752 4.947480 4.613284 14 H 2.817134 2.162762 3.455916 4.613286 4.947487 15 H 3.485052 2.135998 2.687379 4.029749 4.865615 16 H 2.135999 3.485052 4.655587 4.865617 4.029750 17 S 2.886987 2.886975 4.002355 4.805003 4.804999 18 O 3.900477 3.900481 5.156854 6.077343 6.077333 19 O 3.301603 3.301430 3.983117 4.538857 4.538964 6 7 8 9 10 6 C 0.000000 7 C 2.439970 0.000000 8 C 3.783019 2.951471 0.000000 9 H 3.922045 4.661908 2.634367 0.000000 10 H 3.394087 5.306834 4.572020 2.492584 0.000000 11 H 2.134290 4.572018 5.306836 4.305878 2.459499 12 H 1.090462 2.634364 4.661907 5.012245 4.305878 13 H 3.455916 1.082871 2.765121 4.972493 6.032026 14 H 4.260759 2.765127 1.082871 3.705757 5.566965 15 H 4.655584 4.029372 1.082700 2.420433 4.748035 16 H 2.687379 1.082700 4.029371 5.607121 5.924234 17 S 4.002354 2.650915 2.650870 4.487783 5.763429 18 O 5.156836 3.273275 3.273267 5.538414 7.056533 19 O 3.983366 3.436057 3.435705 4.470576 5.363179 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566964 3.705759 0.000000 14 H 6.032033 4.972501 2.193245 0.000000 15 H 5.924231 5.607117 3.796387 1.794094 0.000000 16 H 4.748036 2.420431 1.794095 3.796391 5.103759 17 S 5.763421 4.487779 2.560733 2.560702 3.299258 18 O 7.056516 5.538382 2.723044 2.723040 3.821086 19 O 5.363327 4.470966 3.704072 3.703833 3.926142 16 17 18 19 16 H 0.000000 17 S 3.299314 0.000000 18 O 3.821089 1.412308 0.000000 19 O 3.926669 1.408912 2.629050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597001 0.6779297 0.6405679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5985372625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396677708449E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-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=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460050 0.000115170 -0.000812633 2 6 -0.000460041 -0.000114791 -0.000812789 3 6 -0.000254107 0.000018502 0.000024731 4 6 -0.000042376 -0.000013892 0.000448023 5 6 -0.000042554 0.000013655 0.000447768 6 6 -0.000254356 -0.000018496 0.000024491 7 6 -0.002747366 0.000799953 -0.004216591 8 6 -0.002747391 -0.000798661 -0.004217354 9 1 -0.000012924 0.000002303 0.000027044 10 1 0.000018574 0.000001601 0.000080894 11 1 0.000018539 -0.000001638 0.000080842 12 1 -0.000012967 -0.000002308 0.000027002 13 1 -0.000124028 0.000013227 -0.000121361 14 1 -0.000124033 -0.000013142 -0.000121384 15 1 -0.000410861 -0.000046899 -0.000673737 16 1 -0.000410870 0.000047085 -0.000673639 17 16 0.006432403 -0.000000856 0.007726698 18 8 0.000778091 -0.000000430 0.000139749 19 8 0.000856316 -0.000000383 0.002622247 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726698 RMS 0.001700798 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 = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005332601 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44267 # 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 6 0 -0.699353 0.743339 -0.686233 2 6 0 -0.699316 -0.743113 -0.686430 3 6 0 -1.855279 -1.415796 -0.072557 4 6 0 -2.896510 -0.728598 0.436151 5 6 0 -2.896536 0.728421 0.436363 6 6 0 -1.855336 1.415803 -0.072157 7 6 0 0.325277 1.478284 -1.162827 8 6 0 0.325362 -1.477881 -1.163197 9 1 0 -1.834905 -2.506047 -0.064693 10 1 0 -3.761196 -1.229880 0.869659 11 1 0 -3.761236 1.229546 0.870025 12 1 0 -1.835003 2.506053 -0.063982 13 1 0 1.141927 1.096240 -1.762171 14 1 0 1.141991 -1.095644 -1.762448 15 1 0 0.365069 -2.555369 -1.066323 16 1 0 0.364930 2.555749 -1.065679 17 16 0 1.861337 0.000003 0.457184 18 8 0 3.104512 0.000153 -0.210903 19 8 0 1.381409 -0.000546 1.780829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486452 0.000000 3 C 2.524802 1.471596 0.000000 4 C 2.872950 2.467400 1.347289 0.000000 5 C 2.467399 2.872952 2.437392 1.457019 0.000000 6 C 1.471595 2.524804 2.831599 2.437391 1.347288 7 C 1.348018 2.492258 3.784074 4.219831 3.674205 8 C 2.492259 1.348019 2.438964 3.674208 4.219833 9 H 3.497757 2.187249 1.090470 2.130064 3.440915 10 H 3.960969 3.468928 2.134210 1.089447 2.184107 11 H 3.468928 3.960971 3.393960 2.184107 1.089447 12 H 2.187249 3.497757 3.921910 3.440915 2.130064 13 H 2.161595 2.816134 4.260089 4.946880 4.612811 14 H 2.816140 2.161597 3.455699 4.612814 4.946886 15 H 3.486967 2.135768 2.686288 4.028948 4.866149 16 H 2.135769 3.486967 4.657123 4.866151 4.028948 17 S 2.901221 2.901210 4.012274 4.813357 4.813355 18 O 3.904825 3.904828 5.159804 6.079640 6.079631 19 O 3.311998 3.311826 3.989251 4.542996 4.543105 6 7 8 9 10 6 C 0.000000 7 C 2.438962 0.000000 8 C 3.784074 2.956165 0.000000 9 H 3.921911 4.663387 2.632602 0.000000 10 H 3.393959 5.307015 4.570992 2.492431 0.000000 11 H 2.134210 4.570990 5.307017 4.305705 2.459425 12 H 1.090470 2.632599 4.663387 5.012100 4.305705 13 H 3.455698 1.082630 2.766160 4.971864 6.031415 14 H 4.260096 2.766166 1.082630 3.705876 5.566619 15 H 4.657120 4.035004 1.082563 2.417764 4.746684 16 H 2.686288 1.082562 4.035003 5.609192 5.924646 17 S 4.012274 2.677542 2.677498 4.496092 5.770235 18 O 5.159788 3.288644 3.288635 5.540782 7.058225 19 O 3.989501 3.459402 3.459053 4.475284 5.365433 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 5.566618 3.705878 0.000000 14 H 6.031422 4.971871 2.191884 0.000000 15 H 5.924644 5.609188 3.797625 1.794155 0.000000 16 H 4.746684 2.417762 1.794156 3.797629 5.111118 17 S 5.770228 4.496090 2.577755 2.577725 3.330138 18 O 7.058209 5.540753 2.731223 2.731218 3.842783 19 O 5.365583 4.475676 3.716603 3.716365 3.958073 16 17 18 19 16 H 0.000000 17 S 3.330193 0.000000 18 O 3.842789 1.411321 0.000000 19 O 3.958596 1.407965 2.633644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464704 0.6751342 0.6393025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2882723231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468778718869E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-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=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-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 6 -0.000534576 0.000088913 -0.000869963 2 6 -0.000534557 -0.000088528 -0.000870090 3 6 -0.000255143 0.000014965 -0.000010969 4 6 -0.000023478 -0.000009829 0.000466748 5 6 -0.000023649 0.000009600 0.000466519 6 6 -0.000255390 -0.000014942 -0.000011185 7 6 -0.002475723 0.000523756 -0.003885503 8 6 -0.002475733 -0.000522554 -0.003886112 9 1 -0.000012617 0.000002143 0.000021198 10 1 0.000021822 0.000001341 0.000084629 11 1 0.000021789 -0.000001378 0.000084582 12 1 -0.000012660 -0.000002146 0.000021158 13 1 -0.000128247 -0.000007084 -0.000143087 14 1 -0.000128250 0.000007167 -0.000143100 15 1 -0.000352765 -0.000020688 -0.000600935 16 1 -0.000352771 0.000020858 -0.000600854 17 16 0.005759401 -0.000000559 0.007057808 18 8 0.000728650 -0.000000541 0.000287204 19 8 0.001033898 -0.000000493 0.002531952 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057808 RMS 0.001554917 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 = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004996139 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68692 # 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 6 0 -0.701650 0.743597 -0.689792 2 6 0 -0.701613 -0.743370 -0.689989 3 6 0 -1.856361 -1.415747 -0.072641 4 6 0 -2.896530 -0.728675 0.438039 5 6 0 -2.896557 0.728497 0.438250 6 6 0 -1.856419 1.415755 -0.072241 7 6 0 0.315887 1.479872 -1.177757 8 6 0 0.315972 -1.479464 -1.178130 9 1 0 -1.835533 -2.505983 -0.063831 10 1 0 -3.760122 -1.229848 0.873793 11 1 0 -3.760163 1.229512 0.874156 12 1 0 -1.835633 2.505989 -0.063122 13 1 0 1.136533 1.094770 -1.769265 14 1 0 1.136597 -1.094170 -1.769541 15 1 0 0.349862 -2.557996 -1.092974 16 1 0 0.349723 2.558383 -1.092326 17 16 0 1.869449 0.000003 0.467278 18 8 0 3.106681 0.000151 -0.209867 19 8 0 1.384755 -0.000547 1.788276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486967 0.000000 3 C 2.525273 1.471956 0.000000 4 C 2.873515 2.467859 1.347150 0.000000 5 C 2.467858 2.873516 2.437376 1.457172 0.000000 6 C 1.471956 2.525274 2.831502 2.437375 1.347150 7 C 1.347439 2.493196 3.784780 4.219965 3.673669 8 C 2.493197 1.347440 2.438278 3.673671 4.219967 9 H 3.498184 2.187386 1.090471 2.129886 3.440890 10 H 3.961506 3.469374 2.134150 1.089425 2.184161 11 H 3.469373 3.961508 3.393860 2.184161 1.089425 12 H 2.187386 3.498185 3.921803 3.440889 2.129885 13 H 2.160440 2.814671 4.258949 4.945982 4.612276 14 H 2.814676 2.160442 3.455529 4.612278 4.945987 15 H 3.488374 2.135618 2.685746 4.028583 4.866715 16 H 2.135619 3.488374 4.658356 4.866716 4.028583 17 S 2.915870 2.915858 4.022129 4.821450 4.821448 18 O 3.909786 3.909788 5.162885 6.081900 6.081892 19 O 3.323802 3.323630 3.996328 4.547826 4.547935 6 7 8 9 10 6 C 0.000000 7 C 2.438276 0.000000 8 C 3.784780 2.959336 0.000000 9 H 3.921803 4.664385 2.631422 0.000000 10 H 3.393860 5.307098 4.570255 2.492328 0.000000 11 H 2.134151 4.570253 5.307100 4.305572 2.459361 12 H 1.090471 2.631419 4.664385 5.011973 4.305572 13 H 3.455529 1.082425 2.765762 4.970624 6.030491 14 H 4.258955 2.765767 1.082425 3.706241 5.566280 15 H 4.658354 4.038900 1.082419 2.416153 4.745958 16 H 2.685746 1.082419 4.038900 5.610789 5.925128 17 S 4.022130 2.703647 2.703605 4.504324 5.776665 18 O 5.162871 3.303773 3.303762 5.543240 7.059759 19 O 3.996579 3.483026 3.482679 4.480822 5.368167 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566279 3.706242 0.000000 14 H 6.030497 4.970630 2.188940 0.000000 15 H 5.925127 5.610787 3.797225 1.794291 0.000000 16 H 4.745958 2.416151 1.794291 3.797228 5.116379 17 S 5.776658 4.504323 2.595728 2.595698 3.359596 18 O 7.059744 5.543214 2.740692 2.740685 3.863164 19 O 5.368319 4.481216 3.730607 3.730370 3.989128 16 17 18 19 16 H 0.000000 17 S 3.359649 0.000000 18 O 3.863172 1.410414 0.000000 19 O 3.989647 1.407112 2.637727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334580 0.6722618 0.6380613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9788739293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534578229627E-02 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-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 6 -0.000595114 0.000068532 -0.000918423 2 6 -0.000595079 -0.000068139 -0.000918522 3 6 -0.000257542 0.000008936 -0.000049236 4 6 -0.000000991 -0.000007550 0.000482768 5 6 -0.000001154 0.000007326 0.000482559 6 6 -0.000257782 -0.000008901 -0.000049433 7 6 -0.002215374 0.000299136 -0.003548629 8 6 -0.002215369 -0.000298019 -0.003549101 9 1 -0.000012991 0.000001713 0.000014645 10 1 0.000025255 0.000001282 0.000087960 11 1 0.000025224 -0.000001319 0.000087918 12 1 -0.000013031 -0.000001714 0.000014609 13 1 -0.000128824 -0.000023778 -0.000156739 14 1 -0.000128825 0.000023859 -0.000156745 15 1 -0.000298319 -0.000001419 -0.000529355 16 1 -0.000298325 0.000001571 -0.000529293 17 16 0.005096213 -0.000000297 0.006387014 18 8 0.000683198 -0.000000637 0.000417147 19 8 0.001188830 -0.000000583 0.002430857 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387014 RMS 0.001412720 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004633065 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93117 # 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 6 0 -0.704415 0.743794 -0.693890 2 6 0 -0.704377 -0.743564 -0.694088 3 6 0 -1.857553 -1.415726 -0.072912 4 6 0 -2.896455 -0.728741 0.440182 5 6 0 -2.896483 0.728563 0.440392 6 6 0 -1.857612 1.415734 -0.072513 7 6 0 0.306693 1.480765 -1.192706 8 6 0 0.306779 -1.480352 -1.193081 9 1 0 -1.836263 -2.505941 -0.063241 10 1 0 -3.758776 -1.229816 0.878510 11 1 0 -3.758819 1.229478 0.878871 12 1 0 -1.836365 2.505946 -0.062534 13 1 0 1.130454 1.092548 -1.777497 14 1 0 1.130518 -1.091944 -1.777773 15 1 0 0.335796 -2.559676 -1.118714 16 1 0 0.335656 2.560071 -1.118063 17 16 0 1.877300 0.000002 0.477288 18 8 0 3.108918 0.000149 -0.208331 19 8 0 1.388907 -0.000549 1.796115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487359 0.000000 3 C 2.525642 1.472235 0.000000 4 C 2.873939 2.468197 1.347045 0.000000 5 C 2.468196 2.873940 2.437381 1.457304 0.000000 6 C 1.472235 2.525643 2.831460 2.437381 1.347045 7 C 1.346954 2.493697 3.785177 4.220001 3.673304 8 C 2.493698 1.346954 2.437886 3.673306 4.220003 9 H 3.498510 2.187488 1.090466 2.129761 3.440890 10 H 3.961907 3.469706 2.134107 1.089405 2.184203 11 H 3.469705 3.961908 3.393790 2.184203 1.089405 12 H 2.187488 3.498511 3.921743 3.440890 2.129761 13 H 2.159300 2.812772 4.257374 4.944815 4.611696 14 H 2.812777 2.159301 3.455424 4.611698 4.944820 15 H 3.489330 2.135539 2.685722 4.028638 4.867335 16 H 2.135540 3.489331 4.659342 4.867336 4.028639 17 S 2.930893 2.930882 4.031890 4.829201 4.829199 18 O 3.915391 3.915391 5.166128 6.084108 6.084100 19 O 3.337090 3.336918 4.004434 4.553366 4.553477 6 7 8 9 10 6 C 0.000000 7 C 2.437884 0.000000 8 C 3.785178 2.961118 0.000000 9 H 3.921743 4.664952 2.630778 0.000000 10 H 3.393789 5.307093 4.569791 2.492277 0.000000 11 H 2.134107 4.569789 5.307095 4.305480 2.459295 12 H 1.090465 2.630776 4.664952 5.011887 4.305479 13 H 3.455424 1.082254 2.764019 4.968823 6.029288 14 H 4.257379 2.764024 1.082254 3.706858 5.565972 15 H 4.659340 4.041223 1.082271 2.415523 4.745835 16 H 2.685722 1.082271 4.041223 5.611983 5.925700 17 S 4.031891 2.729166 2.729124 4.512479 5.782628 18 O 5.166116 3.318687 3.318675 5.545841 7.061109 19 O 4.004686 3.506926 3.506581 4.487305 5.371381 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565971 3.706859 0.000000 14 H 6.029294 4.968829 2.184493 0.000000 15 H 5.925699 5.611981 3.795289 1.794485 0.000000 16 H 4.745835 2.415522 1.794486 3.795292 5.119747 17 S 5.782622 4.512479 2.614477 2.614447 3.387538 18 O 7.061096 5.545819 2.751353 2.751342 3.882230 19 O 5.371535 4.487702 3.745980 3.745743 4.019254 16 17 18 19 16 H 0.000000 17 S 3.387589 0.000000 18 O 3.882241 1.409595 0.000000 19 O 4.019769 1.406355 2.641258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206434 0.6693226 0.6368413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6701076504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594411178980E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-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 6 -0.000639434 0.000052904 -0.000954626 2 6 -0.000639387 -0.000052507 -0.000954700 3 6 -0.000260864 0.000002630 -0.000089510 4 6 0.000023705 -0.000006483 0.000495595 5 6 0.000023552 0.000006264 0.000495410 6 6 -0.000261096 -0.000002581 -0.000089693 7 6 -0.001973476 0.000128355 -0.003217172 8 6 -0.001973452 -0.000127317 -0.003217524 9 1 -0.000014024 0.000001182 0.000007436 10 1 0.000028780 0.000001351 0.000090685 11 1 0.000028751 -0.000001388 0.000090649 12 1 -0.000014062 -0.000001181 0.000007403 13 1 -0.000126362 -0.000035830 -0.000163249 14 1 -0.000126362 0.000035909 -0.000163248 15 1 -0.000249792 0.000011465 -0.000461855 16 1 -0.000249800 -0.000011328 -0.000461808 17 16 0.004463797 -0.000000061 0.005737097 18 8 0.000641925 -0.000000723 0.000526266 19 8 0.001317599 -0.000000660 0.002322847 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737097 RMS 0.001278249 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 = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004246302 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17542 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707634 0.743942 -0.698547 2 6 0 -0.707596 -0.743710 -0.698744 3 6 0 -1.858872 -1.415735 -0.073414 4 6 0 -2.896259 -0.728800 0.442601 5 6 0 -2.896288 0.728620 0.442810 6 6 0 -1.858932 1.415743 -0.073017 7 6 0 0.297702 1.481064 -1.207598 8 6 0 0.297787 -1.480646 -1.207974 9 1 0 -1.837143 -2.505925 -0.063019 10 1 0 -3.757119 -1.229781 0.883856 11 1 0 -3.757163 1.229441 0.884215 12 1 0 -1.837247 2.505931 -0.062314 13 1 0 1.123800 1.089684 -1.786697 14 1 0 1.123864 -1.089076 -1.786973 15 1 0 0.322851 -2.560549 -1.143408 16 1 0 0.322711 2.560951 -1.142754 17 16 0 1.884840 0.000002 0.487167 18 8 0 3.111234 0.000146 -0.206279 19 8 0 1.393899 -0.000552 1.804346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487652 0.000000 3 C 2.525935 1.472445 0.000000 4 C 2.874242 2.468428 1.346968 0.000000 5 C 2.468428 2.874244 2.437412 1.457420 0.000000 6 C 1.472444 2.525936 2.831479 2.437412 1.346968 7 C 1.346544 2.493827 3.785318 4.219957 3.673089 8 C 2.493828 1.346545 2.437749 3.673091 4.219959 9 H 3.498760 2.187561 1.090456 2.129683 3.440920 10 H 3.962188 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962190 3.393747 2.184236 1.089388 12 H 2.187561 3.498760 3.921741 3.440920 2.129683 13 H 2.158184 2.810513 4.255443 4.943433 4.611092 14 H 2.810518 2.158185 3.455388 4.611094 4.943437 15 H 3.489909 2.135521 2.686150 4.029069 4.868016 16 H 2.135522 3.489909 4.660132 4.868016 4.029069 17 S 2.946232 2.946221 4.041528 4.836533 4.836532 18 O 3.921646 3.921645 5.169558 6.086245 6.086239 19 O 3.351892 3.351720 4.013632 4.559622 4.559734 6 7 8 9 10 6 C 0.000000 7 C 2.437747 0.000000 8 C 3.785318 2.961710 0.000000 9 H 3.921741 4.665158 2.630598 0.000000 10 H 3.393747 5.307017 4.569567 2.492272 0.000000 11 H 2.134077 4.569565 5.307019 4.305425 2.459222 12 H 1.090455 2.630596 4.665158 5.011855 4.305425 13 H 3.455387 1.082114 2.761125 4.966553 6.027863 14 H 4.255448 2.761130 1.082114 3.707700 5.565709 15 H 4.660131 4.042201 1.082122 2.415740 4.746250 16 H 2.686150 1.082122 4.042200 5.612845 5.926365 17 S 4.041529 2.754048 2.754008 4.520568 5.788042 18 O 5.169548 3.333425 3.333410 5.548634 7.062250 19 O 4.013887 3.531096 3.530752 4.494838 5.375062 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565708 3.707701 0.000000 14 H 6.027868 4.966558 2.178760 0.000000 15 H 5.926364 5.612843 3.792037 1.794724 0.000000 16 H 4.746251 2.415739 1.794724 3.792039 5.121501 17 S 5.788037 4.520569 2.633828 2.633798 3.413944 18 O 7.062239 5.548617 2.763097 2.763084 3.900057 19 O 5.375217 4.495239 3.762600 3.762363 4.048454 16 17 18 19 16 H 0.000000 17 S 3.413993 0.000000 18 O 3.900073 1.408868 0.000000 19 O 4.048967 1.405697 2.644212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080040 0.6663292 0.6356386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3616964448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648727729532E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666837 0.000041018 -0.000976572 2 6 -0.000666780 -0.000040620 -0.000976624 3 6 -0.000264469 -0.000002404 -0.000130303 4 6 0.000049140 -0.000006204 0.000504413 5 6 0.000048995 0.000005990 0.000504249 6 6 -0.000264695 0.000002467 -0.000130473 7 6 -0.001754327 0.000008670 -0.002899701 8 6 -0.001754280 -0.000007708 -0.002899948 9 1 -0.000015601 0.000000678 -0.000000194 10 1 0.000032261 0.000001488 0.000092572 11 1 0.000032234 -0.000001525 0.000092540 12 1 -0.000015638 -0.000000674 -0.000000225 13 1 -0.000121599 -0.000042957 -0.000163863 14 1 -0.000121597 0.000043033 -0.000163858 15 1 -0.000208346 0.000018980 -0.000400217 16 1 -0.000208355 -0.000018857 -0.000400182 17 16 0.003877226 0.000000150 0.005124973 18 8 0.000604255 -0.000000798 0.000612767 19 8 0.001418411 -0.000000726 0.002210644 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124973 RMS 0.001154041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 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 68 Maximum DWI gradient std dev = 0.003855538 at pt 47 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41967 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711277 0.744052 -0.703758 2 6 0 -0.711239 -0.743818 -0.703956 3 6 0 -1.860331 -1.415774 -0.074189 4 6 0 -2.895918 -0.728853 0.445304 5 6 0 -2.895948 0.728672 0.445513 6 6 0 -1.860392 1.415782 -0.073792 7 6 0 0.288909 1.480889 -1.222358 8 6 0 0.288994 -1.480466 -1.222735 9 1 0 -1.838223 -2.505936 -0.063262 10 1 0 -3.755116 -1.229741 0.889855 11 1 0 -3.755162 1.229399 0.890213 12 1 0 -1.838330 2.505943 -0.062559 13 1 0 1.116687 1.086342 -1.796679 14 1 0 1.116752 -1.085729 -1.796955 15 1 0 0.310944 -2.560779 -1.166963 16 1 0 0.310803 2.561188 -1.166306 17 16 0 1.892031 0.000003 0.496873 18 8 0 3.113632 0.000142 -0.203715 19 8 0 1.399747 -0.000555 1.812956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526168 1.472597 0.000000 4 C 2.874447 2.468572 1.346913 0.000000 5 C 2.468571 2.874449 2.437466 1.457525 0.000000 6 C 1.472597 2.526169 2.831556 2.437465 1.346913 7 C 1.346198 2.493664 3.785258 4.219856 3.673001 8 C 2.493664 1.346198 2.437815 3.673002 4.219858 9 H 3.498952 2.187612 1.090442 2.129644 3.440977 10 H 3.962375 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962376 3.393729 2.184260 1.089374 12 H 2.187611 3.498952 3.921795 3.440977 2.129644 13 H 2.157103 2.807997 4.253257 4.941905 4.610487 14 H 2.808001 2.157105 3.455412 4.610489 4.941909 15 H 3.490186 2.135552 2.686936 4.029804 4.868749 16 H 2.135552 3.490187 4.660769 4.868749 4.029804 17 S 2.961813 2.961803 4.051019 4.843382 4.843381 18 O 3.928533 3.928531 5.173191 6.088296 6.088292 19 O 3.368191 3.368018 4.023962 4.566578 4.566691 6 7 8 9 10 6 C 0.000000 7 C 2.437814 0.000000 8 C 3.785259 2.961356 0.000000 9 H 3.921795 4.665080 2.630784 0.000000 10 H 3.393728 5.306892 4.569544 2.492305 0.000000 11 H 2.134057 4.569542 5.306894 4.305403 2.459140 12 H 1.090441 2.630782 4.665080 5.011879 4.305403 13 H 3.455411 1.082002 2.757353 4.963940 6.026290 14 H 4.253261 2.757357 1.082002 3.708714 5.565499 15 H 4.660768 4.042108 1.081974 2.416626 4.747104 16 H 2.686936 1.081974 4.042107 5.613446 5.927111 17 S 4.051021 2.778270 2.778231 4.528607 5.792838 18 O 5.173183 3.348030 3.348011 5.551669 7.063158 19 O 4.024218 3.555527 3.555183 4.503508 5.379185 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565498 3.708715 0.000000 14 H 6.026295 4.963945 2.172072 0.000000 15 H 5.927110 5.613444 3.787778 1.794990 0.000000 16 H 4.747105 2.416626 1.794990 3.787780 5.121967 17 S 5.792834 4.528608 2.653616 2.653586 3.438865 18 O 7.063149 5.551656 2.775816 2.775799 3.916788 19 O 5.379343 4.503912 3.780335 3.780099 4.076783 16 17 18 19 16 H 0.000000 17 S 3.438913 0.000000 18 O 3.916809 1.408237 0.000000 19 O 4.077295 1.405140 2.646576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955159 0.6632957 0.6344485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0533572618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698029162760E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678194 0.000032005 -0.000983735 2 6 -0.000678128 -0.000031606 -0.000983763 3 6 -0.000267630 -0.000005385 -0.000169411 4 6 0.000073836 -0.000006427 0.000508262 5 6 0.000073699 0.000006219 0.000508116 6 6 -0.000267852 0.000005460 -0.000169571 7 6 -0.001559744 -0.000066594 -0.002602380 8 6 -0.001559672 0.000067485 -0.002602540 9 1 -0.000017525 0.000000284 -0.000007844 10 1 0.000035533 0.000001650 0.000093404 11 1 0.000035508 -0.000001686 0.000093376 12 1 -0.000017562 -0.000000278 -0.000007872 13 1 -0.000115238 -0.000045567 -0.000160018 14 1 -0.000115234 0.000045640 -0.000160009 15 1 -0.000174167 0.000022340 -0.000345319 16 1 -0.000174180 -0.000022231 -0.000345296 17 16 0.003346313 0.000000337 0.004562182 18 8 0.000569196 -0.000000861 0.000676195 19 8 0.001491040 -0.000000784 0.002096220 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562182 RMS 0.001041409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 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 = 0.003484394 at pt 47 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66392 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715301 0.744133 -0.709499 2 6 0 -0.715263 -0.743897 -0.709697 3 6 0 -1.861937 -1.415835 -0.075269 4 6 0 -2.895415 -0.728901 0.448291 5 6 0 -2.895445 0.728719 0.448499 6 6 0 -1.861999 1.415844 -0.074873 7 6 0 0.280305 1.480373 -1.236920 8 6 0 0.280391 -1.479946 -1.237297 9 1 0 -1.839548 -2.505973 -0.064052 10 1 0 -3.752747 -1.229699 0.896503 11 1 0 -3.752794 1.229354 0.896858 12 1 0 -1.839657 2.505980 -0.063351 13 1 0 1.109230 1.082717 -1.807260 14 1 0 1.109295 -1.082099 -1.807535 15 1 0 0.299943 -2.560535 -1.189332 16 1 0 0.299801 2.560951 -1.188674 17 16 0 1.898846 0.000004 0.506375 18 8 0 3.116111 0.000139 -0.200658 19 8 0 1.406444 -0.000558 1.821925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488029 0.000000 3 C 2.526357 1.472706 0.000000 4 C 2.874578 2.468649 1.346875 0.000000 5 C 2.468648 2.874580 2.437536 1.457619 0.000000 6 C 1.472705 2.526358 2.831679 2.437536 1.346875 7 C 1.345903 2.493290 3.785057 4.219719 3.673011 8 C 2.493291 1.345904 2.438030 3.673012 4.219720 9 H 3.499103 2.187644 1.090426 2.129634 3.441055 10 H 3.962490 3.470186 2.134045 1.089362 2.184279 11 H 3.470185 3.962491 3.393729 2.184279 1.089362 12 H 2.187644 3.499103 3.921896 3.441055 2.129633 13 H 2.156069 2.805341 4.250928 4.940309 4.609901 14 H 2.805344 2.156070 3.455480 4.609903 4.940313 15 H 3.490242 2.135619 2.687973 4.030758 4.869516 16 H 2.135620 3.490242 4.661288 4.869516 4.030758 17 S 2.977557 2.977547 4.060345 4.849703 4.849701 18 O 3.936009 3.936005 5.177032 6.090245 6.090241 19 O 3.385923 3.385750 4.035426 4.574204 4.574319 6 7 8 9 10 6 C 0.000000 7 C 2.438028 0.000000 8 C 3.785058 2.960319 0.000000 9 H 3.921897 4.664799 2.631231 0.000000 10 H 3.393729 5.306740 4.569674 2.492363 0.000000 11 H 2.134045 4.569673 5.306742 4.305407 2.459053 12 H 1.090426 2.631229 4.664799 5.011953 4.305407 13 H 3.455479 1.081913 2.753011 4.961125 6.024651 14 H 4.250932 2.753015 1.081912 3.709828 5.565344 15 H 4.661288 4.041236 1.081830 2.417985 4.748276 16 H 2.687973 1.081830 4.041236 5.613850 5.927911 17 S 4.060346 2.801829 2.801792 4.536617 5.796971 18 O 5.177028 3.362548 3.362526 5.554981 7.063814 19 O 4.035685 3.580206 3.579863 4.513366 5.383720 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565342 3.709828 0.000000 14 H 6.024655 4.961129 2.164816 0.000000 15 H 5.927911 5.613848 3.782865 1.795271 0.000000 16 H 4.748276 2.417985 1.795271 3.782867 5.121486 17 S 5.796966 4.536618 2.673700 2.673671 3.462409 18 O 7.063807 5.554973 2.789394 2.789373 3.932598 19 O 5.383880 4.513775 3.799054 3.798817 4.104326 16 17 18 19 16 H 0.000000 17 S 3.462454 0.000000 18 O 3.932625 1.407704 0.000000 19 O 4.104838 1.404682 2.648359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831575 0.6602365 0.6332663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7448575778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742823467016E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-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 6 -0.000675611 0.000025151 -0.000976845 2 6 -0.000675538 -0.000024754 -0.000976857 3 6 -0.000269642 -0.000006206 -0.000204388 4 6 0.000096425 -0.000006982 0.000506270 5 6 0.000096295 0.000006779 0.000506140 6 6 -0.000269860 0.000006293 -0.000204539 7 6 -0.001389533 -0.000106546 -0.002329232 8 6 -0.001389433 0.000107371 -0.002329317 9 1 -0.000019554 0.000000043 -0.000015022 10 1 0.000038423 0.000001812 0.000093030 11 1 0.000038400 -0.000001848 0.000093006 12 1 -0.000019589 -0.000000036 -0.000015049 13 1 -0.000107927 -0.000044561 -0.000153153 14 1 -0.000107921 0.000044631 -0.000153141 15 1 -0.000146714 0.000022754 -0.000297362 16 1 -0.000146730 -0.000022658 -0.000297349 17 16 0.002876314 0.000000503 0.004055499 18 8 0.000535619 -0.000000914 0.000717221 19 8 0.001536576 -0.000000833 0.001981086 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055499 RMS 0.000940717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157918 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.90818 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719654 0.744193 -0.715728 2 6 0 -0.719615 -0.743954 -0.715926 3 6 0 -1.863691 -1.415912 -0.076671 4 6 0 -2.894740 -0.728944 0.451546 5 6 0 -2.894771 0.728761 0.451753 6 6 0 -1.863754 1.415921 -0.076277 7 6 0 0.271873 1.479643 -1.251230 8 6 0 0.271960 -1.479210 -1.251608 9 1 0 -1.841146 -2.506030 -0.065443 10 1 0 -3.750004 -1.229656 0.903763 11 1 0 -3.750054 1.229308 0.904117 12 1 0 -1.841257 2.506037 -0.064743 13 1 0 1.101528 1.079001 -1.818275 14 1 0 1.101594 -1.078378 -1.818548 15 1 0 0.289696 -2.559976 -1.210511 16 1 0 0.289553 2.560399 -1.209852 17 16 0 1.905276 0.000005 0.515655 18 8 0 3.118664 0.000134 -0.197147 19 8 0 1.413958 -0.000562 1.831224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488146 0.000000 3 C 2.526512 1.472781 0.000000 4 C 2.874658 2.468681 1.346848 0.000000 5 C 2.468680 2.874659 2.437617 1.457705 0.000000 6 C 1.472781 2.526513 2.831833 2.437617 1.346848 7 C 1.345651 2.492786 3.784767 4.219567 3.673093 8 C 2.492787 1.345652 2.438337 3.673094 4.219568 9 H 3.499223 2.187664 1.090409 2.129642 3.441146 10 H 3.962556 3.470239 2.134038 1.089353 2.184292 11 H 3.470238 3.962557 3.393744 2.184292 1.089353 12 H 2.187663 3.499223 3.922031 3.441146 2.129641 13 H 2.155090 2.802660 4.248564 4.938716 4.609349 14 H 2.802663 2.155091 3.455572 4.609351 4.938719 15 H 3.490148 2.135711 2.689155 4.031842 4.870292 16 H 2.135712 3.490148 4.661717 4.870292 4.031842 17 S 2.993389 2.993380 4.069495 4.855475 4.855474 18 O 3.944012 3.944006 5.181077 6.092075 6.092074 19 O 3.404986 3.404812 4.047995 4.582459 4.582576 6 7 8 9 10 6 C 0.000000 7 C 2.438336 0.000000 8 C 3.784768 2.958853 0.000000 9 H 3.922032 4.664390 2.631836 0.000000 10 H 3.393744 5.306580 4.569912 2.492435 0.000000 11 H 2.134039 4.569911 5.306582 4.305430 2.458964 12 H 1.090409 2.631835 4.664390 5.012067 4.305430 13 H 3.455571 1.081841 2.748407 4.958245 6.023019 14 H 4.248568 2.748410 1.081841 3.710968 5.565237 15 H 4.661716 4.039864 1.081693 2.419624 4.749641 16 H 2.689155 1.081692 4.039863 5.614112 5.928736 17 S 4.069496 2.824751 2.824715 4.544619 5.800422 18 O 5.181076 3.377018 3.376991 5.558589 7.064204 19 O 4.048257 3.605120 3.604776 4.524424 5.388633 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565236 3.710969 0.000000 14 H 6.023023 4.958249 2.157380 0.000000 15 H 5.928736 5.614111 3.777645 1.795555 0.000000 16 H 4.749641 2.419624 1.795556 3.777648 5.120375 17 S 5.800418 4.544620 2.693969 2.693941 3.484717 18 O 7.064200 5.558588 2.803720 2.803694 3.947674 19 O 5.388796 4.524838 3.818627 3.818389 4.131188 16 17 18 19 16 H 0.000000 17 S 3.484760 0.000000 18 O 3.947708 1.407265 0.000000 19 O 4.131702 1.404321 2.649587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709125 0.6571647 0.6320873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4360730969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783597035849E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661884 0.000019910 -0.000957531 2 6 -0.000661802 -0.000019517 -0.000957520 3 6 -0.000269902 -0.000005231 -0.000233069 4 6 0.000115757 -0.000007756 0.000497890 5 6 0.000115636 0.000007561 0.000497777 6 6 -0.000270120 0.000005328 -0.000233216 7 6 -0.001242111 -0.000121039 -0.002082401 8 6 -0.001241986 0.000121803 -0.002082424 9 1 -0.000021438 -0.000000029 -0.000021259 10 1 0.000040774 0.000001963 0.000091394 11 1 0.000040752 -0.000001997 0.000091374 12 1 -0.000021473 0.000000038 -0.000021282 13 1 -0.000100234 -0.000041085 -0.000144542 14 1 -0.000100226 0.000041151 -0.000144529 15 1 -0.000125020 0.000021293 -0.000256097 16 1 -0.000125039 -0.000021208 -0.000256091 17 16 0.002468666 0.000000649 0.003607614 18 8 0.000502502 -0.000000957 0.000737404 19 8 0.001557148 -0.000000878 0.001866507 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607614 RMS 0.000851623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002902262 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.15244 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724282 0.744237 -0.722390 2 6 0 -0.724242 -0.743995 -0.722588 3 6 0 -1.865587 -1.415995 -0.078395 4 6 0 -2.893894 -0.728983 0.455039 5 6 0 -2.893925 0.728798 0.455245 6 6 0 -1.865652 1.416006 -0.078002 7 6 0 0.263594 1.478806 -1.265255 8 6 0 0.263682 -1.478368 -1.265633 9 1 0 -1.843030 -2.506100 -0.067444 10 1 0 -3.746900 -1.229614 0.911571 11 1 0 -3.746951 1.229263 0.911924 12 1 0 -1.843144 2.506108 -0.066747 13 1 0 1.093663 1.075360 -1.829587 14 1 0 1.093730 -1.074731 -1.829859 15 1 0 0.280050 -2.559238 -1.230533 16 1 0 0.279905 2.559668 -1.229874 17 16 0 1.911331 0.000007 0.524709 18 8 0 3.121275 0.000129 -0.193237 19 8 0 1.422240 -0.000567 1.840819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488232 0.000000 3 C 2.526640 1.472833 0.000000 4 C 2.874705 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832001 2.437702 1.346830 7 C 1.345435 2.492219 3.784432 4.219416 3.673222 8 C 2.492220 1.345435 2.438691 3.673224 4.219418 9 H 3.499320 2.187673 1.090393 2.129660 3.441243 10 H 3.962592 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962593 3.393767 2.184302 1.089345 12 H 2.187672 3.499320 3.922185 3.441243 2.129659 13 H 2.154171 2.800050 4.246256 4.937183 4.608842 14 H 2.800054 2.154172 3.455669 4.608844 4.937187 15 H 3.489963 2.135818 2.690388 4.032978 4.871052 16 H 2.135818 3.489963 4.662074 4.871052 4.032977 17 S 3.009250 3.009241 4.078469 4.860706 4.860704 18 O 3.952468 3.952459 5.185305 6.093777 6.093777 19 O 3.425248 3.425073 4.061604 4.591295 4.591413 6 7 8 9 10 6 C 0.000000 7 C 2.438689 0.000000 8 C 3.784433 2.957174 0.000000 9 H 3.922186 4.663914 2.632513 0.000000 10 H 3.393767 5.306428 4.570215 2.492511 0.000000 11 H 2.134036 4.570214 5.306430 4.305464 2.458877 12 H 1.090393 2.632511 4.663914 5.012209 4.305464 13 H 3.455668 1.081783 2.743800 4.955418 6.021454 14 H 4.246259 2.743804 1.081782 3.712072 5.565171 15 H 4.662074 4.038227 1.081564 2.421377 4.751088 16 H 2.690388 1.081563 4.038227 5.614276 5.929553 17 S 4.078470 2.847078 2.847045 4.552630 5.803206 18 O 5.185309 3.391467 3.391434 5.562493 7.064325 19 O 4.061870 3.630248 3.629903 4.536645 5.393892 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565169 3.712072 0.000000 14 H 6.021458 4.955422 2.150091 0.000000 15 H 5.929553 5.614275 3.772418 1.795836 0.000000 16 H 4.751088 2.421377 1.795836 3.772420 5.118906 17 S 5.803202 4.552630 2.714346 2.714318 3.505950 18 O 7.064324 5.562498 2.818682 2.818651 3.962184 19 O 5.394058 4.537066 3.838940 3.838701 4.157475 16 17 18 19 16 H 0.000000 17 S 3.505991 0.000000 18 O 3.962226 1.406915 0.000000 19 O 4.157991 1.404049 2.650302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587719 0.6540916 0.6309073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1270200015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820797923575E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639944 0.000015888 -0.000927884 2 6 -0.000639853 -0.000015502 -0.000927855 3 6 -0.000267984 -0.000003048 -0.000253998 4 6 0.000131002 -0.000008663 0.000483065 5 6 0.000130885 0.000008477 0.000482961 6 6 -0.000268197 0.000003152 -0.000254135 7 6 -0.001115145 -0.000119189 -0.001862463 8 6 -0.001114993 0.000119899 -0.001862433 9 1 -0.000022972 0.000000053 -0.000026202 10 1 0.000042460 0.000002095 0.000088540 11 1 0.000042440 -0.000002128 0.000088522 12 1 -0.000023006 -0.000000043 -0.000026224 13 1 -0.000092610 -0.000036248 -0.000135202 14 1 -0.000092600 0.000036311 -0.000135187 15 1 -0.000107970 0.000018831 -0.000221011 16 1 -0.000107993 -0.000018755 -0.000221013 17 16 0.002121803 0.000000779 0.003217917 18 8 0.000469077 -0.000000992 0.000738957 19 8 0.001555602 -0.000000917 0.001753645 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217917 RMS 0.000773305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746748 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39672 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729132 0.744270 -0.729419 2 6 0 -0.729092 -0.744026 -0.729616 3 6 0 -1.867614 -1.416080 -0.080422 4 6 0 -2.892885 -0.729017 0.458728 5 6 0 -2.892918 0.728831 0.458934 6 6 0 -1.867681 1.416091 -0.080029 7 6 0 0.255446 1.477946 -1.278979 8 6 0 0.255535 -1.477502 -1.279357 9 1 0 -1.845193 -2.506178 -0.070028 10 1 0 -3.743462 -1.229575 0.919837 11 1 0 -3.743515 1.229221 0.920188 12 1 0 -1.845310 2.506187 -0.069333 13 1 0 1.085692 1.071914 -1.841098 14 1 0 1.085760 -1.071280 -1.841369 15 1 0 0.270868 -2.558424 -1.249464 16 1 0 0.270720 2.558860 -1.248805 17 16 0 1.917034 0.000010 0.533550 18 8 0 3.123924 0.000123 -0.188997 19 8 0 1.431225 -0.000573 1.850671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488296 0.000000 3 C 2.526747 1.472869 0.000000 4 C 2.874734 2.468682 1.346818 0.000000 5 C 2.468681 2.874735 2.437785 1.457849 0.000000 6 C 1.472869 2.526747 2.832170 2.437784 1.346818 7 C 1.345248 2.491641 3.784086 4.219278 3.673379 8 C 2.491641 1.345248 2.439054 3.673380 4.219279 9 H 3.499400 2.187674 1.090379 2.129681 3.441339 10 H 3.962612 3.470286 2.134035 1.089339 2.184310 11 H 3.470285 3.962613 3.393794 2.184310 1.089339 12 H 2.187674 3.499400 3.922346 3.441338 2.129681 13 H 2.153316 2.797583 4.244068 4.935750 4.608382 14 H 2.797586 2.153317 3.455755 4.608384 4.935754 15 H 3.489733 2.135931 2.691601 4.034103 4.871777 16 H 2.135932 3.489733 4.662375 4.871777 4.034103 17 S 3.025097 3.025089 4.087277 4.865429 4.865428 18 O 3.961295 3.961282 5.189689 6.095341 6.095344 19 O 3.446563 3.446385 4.076165 4.600659 4.600779 6 7 8 9 10 6 C 0.000000 7 C 2.439052 0.000000 8 C 3.784087 2.955449 0.000000 9 H 3.922346 4.663421 2.633193 0.000000 10 H 3.393794 5.306292 4.570547 2.492584 0.000000 11 H 2.134035 4.570546 5.306293 4.305503 2.458796 12 H 1.090378 2.633192 4.663421 5.012365 4.305503 13 H 3.455753 1.081733 2.739387 4.952728 6.019995 14 H 4.244071 2.739390 1.081733 3.713093 5.565132 15 H 4.662375 4.036508 1.081444 2.423120 4.752531 16 H 2.691602 1.081443 4.036507 5.614376 5.930338 17 S 4.087277 2.868873 2.868842 4.560662 5.805369 18 O 5.189697 3.405905 3.405865 5.566670 7.064182 19 O 4.076434 3.655568 3.655221 4.549951 5.399470 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565131 3.713094 0.000000 14 H 6.019999 4.952732 2.143194 0.000000 15 H 5.930338 5.614375 3.767403 1.796106 0.000000 16 H 4.752531 2.423121 1.796107 3.767405 5.117285 17 S 5.805365 4.560661 2.734788 2.734761 3.526271 18 O 7.064183 5.566684 2.834178 2.834140 3.976265 19 O 5.399640 4.550378 3.859893 3.859652 4.183285 16 17 18 19 16 H 0.000000 17 S 3.526310 0.000000 18 O 3.976318 1.406647 0.000000 19 O 4.183805 1.403858 2.650561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467341 0.6510256 0.6297228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8178408613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854827162249E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612446 0.000012804 -0.000890159 2 6 -0.000612351 -0.000012427 -0.000890116 3 6 -0.000263648 -0.000000266 -0.000266637 4 6 0.000141679 -0.000009596 0.000462258 5 6 0.000141568 0.000009421 0.000462168 6 6 -0.000263862 0.000000376 -0.000266772 7 6 -0.001006050 -0.000108373 -0.001668725 8 6 -0.001005871 0.000109033 -0.001668647 9 1 -0.000024014 0.000000255 -0.000029674 10 1 0.000043407 0.000002204 0.000084608 11 1 0.000043388 -0.000002236 0.000084592 12 1 -0.000024047 -0.000000243 -0.000029695 13 1 -0.000085386 -0.000030965 -0.000125857 14 1 -0.000085373 0.000031024 -0.000125839 15 1 -0.000094518 0.000016011 -0.000191466 16 1 -0.000094543 -0.000015943 -0.000191473 17 16 0.001831882 0.000000892 0.002883293 18 8 0.000434951 -0.000001018 0.000724512 19 8 0.001535234 -0.000000953 0.001643625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883293 RMS 0.000704661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713436 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.64100 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734159 0.744296 -0.736747 2 6 0 -0.734117 -0.744048 -0.736944 3 6 0 -1.869755 -1.416159 -0.082717 4 6 0 -2.891733 -0.729048 0.462563 5 6 0 -2.891767 0.728860 0.462768 6 6 0 -1.869824 1.416171 -0.082325 7 6 0 0.247406 1.477118 -1.292406 8 6 0 0.247497 -1.476669 -1.292782 9 1 0 -1.847611 -2.506258 -0.073128 10 1 0 -3.739733 -1.229540 0.928454 11 1 0 -3.739787 1.229182 0.928803 12 1 0 -1.847732 2.506268 -0.072434 13 1 0 1.077648 1.068737 -1.852744 14 1 0 1.077717 -1.068097 -1.853013 15 1 0 0.262034 -2.557606 -1.267398 16 1 0 0.261884 2.558049 -1.266740 17 16 0 1.922427 0.000013 0.542205 18 8 0 3.126586 0.000116 -0.184503 19 8 0 1.440835 -0.000579 1.860744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526836 1.472895 0.000000 4 C 2.874755 2.468674 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526836 2.832330 2.437861 1.346808 7 C 1.345086 2.491085 3.783751 4.219156 3.673545 8 C 2.491085 1.345086 2.439401 3.673546 4.219158 9 H 3.499466 2.187671 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962626 3.393821 2.184317 1.089334 12 H 2.187670 3.499466 3.922503 3.441429 2.129702 13 H 2.152523 2.795299 4.242039 4.934437 4.607968 14 H 2.795302 2.152525 3.455820 4.607970 4.934440 15 H 3.489491 2.136046 2.692749 4.035175 4.872453 16 H 2.136046 3.489491 4.662631 4.872452 4.035175 17 S 3.040908 3.040900 4.095939 4.869703 4.869701 18 O 3.970406 3.970391 5.194191 6.096765 6.096770 19 O 3.468774 3.468595 4.091566 4.610502 4.610625 6 7 8 9 10 6 C 0.000000 7 C 2.439400 0.000000 8 C 3.783752 2.953786 0.000000 9 H 3.922503 4.662941 2.633836 0.000000 10 H 3.393821 5.306175 4.570882 2.492649 0.000000 11 H 2.134036 4.570881 5.306176 4.305544 2.458722 12 H 1.090366 2.633835 4.662941 5.012526 4.305544 13 H 3.455819 1.081691 2.735288 4.950229 6.018663 14 H 4.242042 2.735291 1.081691 3.714007 5.565110 15 H 4.662630 4.034828 1.081333 2.424772 4.753910 16 H 2.692749 1.081333 4.034827 5.614435 5.931074 17 S 4.095938 2.890212 2.890182 4.568721 5.806982 18 O 5.194204 3.420330 3.420282 5.571082 7.063785 19 O 4.091841 3.681061 3.680710 4.564227 5.405349 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565108 3.714007 0.000000 14 H 6.018666 4.950232 2.136834 0.000000 15 H 5.931074 5.614434 3.762741 1.796363 0.000000 16 H 4.753910 2.424773 1.796364 3.762743 5.115655 17 S 5.806977 4.568719 2.755287 2.755260 3.545840 18 O 7.063790 5.571103 2.850110 2.850065 3.990021 19 O 5.405522 4.564661 3.881409 3.881165 4.208709 16 17 18 19 16 H 0.000000 17 S 3.545876 0.000000 18 O 3.990085 1.406451 0.000000 19 O 4.209235 1.403737 2.650432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348022 0.6479719 0.6285306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5087534951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886036288142E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581552 0.000010466 -0.000846585 2 6 -0.000581453 -0.000010099 -0.000846530 3 6 -0.000256900 0.000002610 -0.000271328 4 6 0.000147710 -0.000010468 0.000436394 5 6 0.000147602 0.000010305 0.000436311 6 6 -0.000257111 -0.000002497 -0.000271458 7 6 -0.000912333 -0.000093860 -0.001499539 8 6 -0.000912128 0.000094476 -0.001499420 9 1 -0.000024504 0.000000526 -0.000031676 10 1 0.000043594 0.000002289 0.000079801 11 1 0.000043575 -0.000002318 0.000079788 12 1 -0.000024537 -0.000000514 -0.000031696 13 1 -0.000078769 -0.000025857 -0.000116959 14 1 -0.000078755 0.000025913 -0.000116940 15 1 -0.000083786 0.000013257 -0.000166763 16 1 -0.000083815 -0.000013196 -0.000166777 17 16 0.001593517 0.000000992 0.002598896 18 8 0.000400059 -0.000001039 0.000696977 19 8 0.001499587 -0.000000984 0.001537506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598896 RMS 0.000644488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002805127 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.88529 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739321 0.744315 -0.744307 2 6 0 -0.739279 -0.744065 -0.744503 3 6 0 -1.871990 -1.416231 -0.085235 4 6 0 -2.890463 -0.729075 0.466487 5 6 0 -2.890498 0.728885 0.466691 6 6 0 -1.872060 1.416245 -0.084845 7 6 0 0.239451 1.476353 -1.305554 8 6 0 0.239544 -1.475898 -1.305930 9 1 0 -1.850247 -2.506336 -0.076652 10 1 0 -3.735765 -1.229509 0.937307 11 1 0 -3.735821 1.229148 0.937655 12 1 0 -1.850371 2.506347 -0.075961 13 1 0 1.069544 1.065859 -1.864495 14 1 0 1.069615 -1.065213 -1.864761 15 1 0 0.253457 -2.556827 -1.284445 16 1 0 0.253303 2.557277 -1.283788 17 16 0 1.927559 0.000016 0.550707 18 8 0 3.129233 0.000109 -0.179839 19 8 0 1.450993 -0.000586 1.871003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874773 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832476 2.437931 1.346800 7 C 1.344943 2.490571 3.783438 4.219053 3.673710 8 C 2.490571 1.344944 2.439720 3.673711 4.219054 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470312 3.962637 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922649 3.441511 2.129720 13 H 2.151791 2.793214 4.240184 4.933246 4.607592 14 H 2.793217 2.151792 3.455860 4.607594 4.933250 15 H 3.489255 2.136157 2.693805 4.036171 4.873072 16 H 2.136158 3.489255 4.662850 4.873072 4.036171 17 S 3.056680 3.056673 4.104480 4.873603 4.873600 18 O 3.979720 3.979701 5.198769 6.098048 6.098055 19 O 3.491733 3.491551 4.107693 4.620780 4.620905 6 7 8 9 10 6 C 0.000000 7 C 2.439718 0.000000 8 C 3.783439 2.952251 0.000000 9 H 3.922649 4.662493 2.634417 0.000000 10 H 3.393847 5.306077 4.571203 2.492705 0.000000 11 H 2.134037 4.571202 5.306078 4.305583 2.458656 12 H 1.090354 2.634416 4.662493 5.012683 4.305583 13 H 3.455859 1.081653 2.731561 4.947942 6.017458 14 H 4.240187 2.731564 1.081652 3.714803 5.565092 15 H 4.662849 4.033259 1.081232 2.426290 4.755191 16 H 2.693806 1.081232 4.033259 5.614469 5.931751 17 S 4.104478 2.911183 2.911154 4.576811 5.808135 18 O 5.198788 3.434729 3.434673 5.575673 7.063156 19 O 4.107972 3.706710 3.706354 4.579338 5.411516 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565091 3.714803 0.000000 14 H 6.017461 4.947946 2.131073 0.000000 15 H 5.931751 5.614469 3.758499 1.796606 0.000000 16 H 4.755191 2.426290 1.796606 3.758501 5.114104 17 S 5.808130 4.576807 2.775863 2.775837 3.564808 18 O 7.063164 5.575704 2.866393 2.866339 4.003519 19 O 5.411694 4.579781 3.903429 3.903180 4.233830 16 17 18 19 16 H 0.000000 17 S 3.564841 0.000000 18 O 4.003596 1.406313 0.000000 19 O 4.234363 1.403673 2.649989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229817 0.6449329 0.6273281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1999876388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914729907151E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548942 0.000008722 -0.000799230 2 6 -0.000548835 -0.000008366 -0.000799162 3 6 -0.000247931 0.000005237 -0.000269095 4 6 0.000149341 -0.000011183 0.000406691 5 6 0.000149237 0.000011032 0.000406615 6 6 -0.000248141 -0.000005124 -0.000269224 7 6 -0.000831732 -0.000078916 -0.001352641 8 6 -0.000831504 0.000079493 -0.001352484 9 1 -0.000024451 0.000000815 -0.000032353 10 1 0.000043056 0.000002345 0.000074364 11 1 0.000043039 -0.000002372 0.000074353 12 1 -0.000024483 -0.000000804 -0.000032372 13 1 -0.000072858 -0.000021277 -0.000108757 14 1 -0.000072841 0.000021331 -0.000108736 15 1 -0.000075106 0.000010799 -0.000146208 16 1 -0.000075138 -0.000010744 -0.000146227 17 16 0.001400377 0.000001081 0.002358860 18 8 0.000364661 -0.000001054 0.000659352 19 8 0.001452250 -0.000001014 0.001436253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358860 RMS 0.000591617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002997215 at pt 72 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.12959 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744585 0.744331 -0.752034 2 6 0 -0.744542 -0.744077 -0.752230 3 6 0 -1.874299 -1.416295 -0.087928 4 6 0 -2.889103 -0.729098 0.470445 5 6 0 -2.889139 0.728907 0.470648 6 6 0 -1.874371 1.416310 -0.087539 7 6 0 0.231557 1.475665 -1.318454 8 6 0 0.231652 -1.475205 -1.318828 9 1 0 -1.853056 -2.506408 -0.080498 10 1 0 -3.731617 -1.229482 0.946281 11 1 0 -3.731675 1.229117 0.946627 12 1 0 -1.853183 2.506421 -0.079810 13 1 0 1.061376 1.063281 -1.876340 14 1 0 1.061450 -1.062629 -1.876604 15 1 0 0.245062 -2.556110 -1.300725 16 1 0 0.244904 2.556565 -1.300071 17 16 0 1.932488 0.000020 0.559102 18 8 0 3.131836 0.000101 -0.175085 19 8 0 1.461623 -0.000593 1.881421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874788 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437991 1.458005 0.000000 6 C 1.472931 2.526974 2.832605 2.437991 1.346792 7 C 1.344818 2.490107 3.783154 4.218965 3.673864 8 C 2.490107 1.344818 2.440003 3.673865 4.218966 9 H 3.499567 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470328 2.134038 1.089326 2.184327 11 H 3.470327 3.962647 3.393870 2.184326 1.089326 12 H 2.187656 3.499568 3.922782 3.441583 2.129733 13 H 2.151114 2.791327 4.238502 4.932171 4.607248 14 H 2.791330 2.151115 3.455873 4.607250 4.932174 15 H 3.489036 2.136264 2.694762 4.037079 4.873635 16 H 2.136265 3.489036 4.663039 4.873635 4.037079 17 S 3.072425 3.072419 4.112934 4.877214 4.877211 18 O 3.989159 3.989135 5.203380 6.099193 6.099202 19 O 3.515302 3.515117 4.124429 4.631456 4.631585 6 7 8 9 10 6 C 0.000000 7 C 2.440002 0.000000 8 C 3.783155 2.950870 0.000000 9 H 3.922782 4.662087 2.634928 0.000000 10 H 3.393870 5.305996 4.571498 2.492751 0.000000 11 H 2.134038 4.571497 5.305997 4.305618 2.458599 12 H 1.090345 2.634927 4.662086 5.012829 4.305618 13 H 3.455872 1.081618 2.728218 4.945871 6.016372 14 H 4.238506 2.728221 1.081618 3.715486 5.565070 15 H 4.663039 4.031836 1.081140 2.427657 4.756359 16 H 2.694762 1.081139 4.031836 5.614490 5.932366 17 S 4.112930 2.931878 2.931851 4.584933 5.808930 18 O 5.203404 3.449086 3.449020 5.580383 7.062317 19 O 4.124715 3.732506 3.732144 4.595142 5.417969 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565068 3.715486 0.000000 14 H 6.016375 4.945874 2.125910 0.000000 15 H 5.932366 5.614489 3.754689 1.796833 0.000000 16 H 4.756359 2.427658 1.796834 3.754691 5.112675 17 S 5.808924 4.584928 2.796558 2.796533 3.583317 18 O 7.062329 5.580424 2.882954 2.882891 4.016808 19 O 5.418151 4.595594 3.925913 3.925660 4.258725 16 17 18 19 16 H 0.000000 17 S 3.583348 0.000000 18 O 4.016899 1.406224 0.000000 19 O 4.259267 1.403654 2.649308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112778 0.6419084 0.6261126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8917357926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941171811706E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515855 0.000007453 -0.000749955 2 6 -0.000515745 -0.000007109 -0.000749876 3 6 -0.000237114 0.000007424 -0.000261364 4 6 0.000147086 -0.000011670 0.000374509 5 6 0.000146986 0.000011532 0.000374440 6 6 -0.000237324 -0.000007313 -0.000261491 7 6 -0.000762274 -0.000065258 -0.001225454 8 6 -0.000762023 0.000065800 -0.001225263 9 1 -0.000023915 0.000001080 -0.000031941 10 1 0.000041879 0.000002369 0.000068552 11 1 0.000041863 -0.000002395 0.000068541 12 1 -0.000023947 -0.000001069 -0.000031961 13 1 -0.000067667 -0.000017362 -0.000101343 14 1 -0.000067647 0.000017414 -0.000101319 15 1 -0.000067984 0.000008726 -0.000129134 16 1 -0.000068019 -0.000008676 -0.000129159 17 16 0.001245722 0.000001164 0.002156899 18 8 0.000329237 -0.000001066 0.000614635 19 8 0.001396740 -0.000001042 0.001340684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156899 RMS 0.000545014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 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 45 Maximum DWI gradient std dev = 0.003248553 at pt 72 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.37389 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749923 0.744344 -0.759872 2 6 0 -0.749878 -0.744086 -0.760067 3 6 0 -1.876660 -1.416350 -0.090746 4 6 0 -2.887685 -0.729119 0.474383 5 6 0 -2.887721 0.728927 0.474586 6 6 0 -1.876735 1.416366 -0.090359 7 6 0 0.223702 1.475057 -1.331140 8 6 0 0.223799 -1.474591 -1.331511 9 1 0 -1.855989 -2.506474 -0.084562 10 1 0 -3.727348 -1.229458 0.955268 11 1 0 -3.727408 1.229090 0.955613 12 1 0 -1.856121 2.506488 -0.083875 13 1 0 1.053132 1.060984 -1.888289 14 1 0 1.053208 -1.060325 -1.888549 15 1 0 0.236792 -2.555461 -1.316356 16 1 0 0.236629 2.555924 -1.315705 17 16 0 1.937272 0.000025 0.567431 18 8 0 3.134368 0.000093 -0.170319 19 8 0 1.472653 -0.000602 1.891973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832716 2.438044 1.346785 7 C 1.344706 2.489694 3.782900 4.218889 3.674004 8 C 2.489694 1.344706 2.440250 3.674005 4.218891 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962659 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922898 3.441646 2.129743 13 H 2.150487 2.789625 4.236983 4.931199 4.606926 14 H 2.789628 2.150488 3.455862 4.606928 4.931202 15 H 3.488838 2.136365 2.695621 4.037899 4.874142 16 H 2.136366 3.488838 4.663204 4.874142 4.037899 17 S 3.088165 3.088160 4.121335 4.880627 4.880623 18 O 3.998649 3.998621 5.207979 6.100205 6.100218 19 O 3.539360 3.539170 4.141668 4.642504 4.642635 6 7 8 9 10 6 C 0.000000 7 C 2.440249 0.000000 8 C 3.782900 2.949648 0.000000 9 H 3.922899 4.661723 2.635372 0.000000 10 H 3.393890 5.305926 4.571763 2.492789 0.000000 11 H 2.134038 4.571762 5.305928 4.305648 2.458548 12 H 1.090337 2.635371 4.661722 5.012962 4.305648 13 H 3.455860 1.081585 2.725240 4.944003 6.015391 14 H 4.236987 2.725243 1.081585 3.716066 5.565036 15 H 4.663204 4.030567 1.081054 2.428878 4.757412 16 H 2.695621 1.081054 4.030566 5.614502 5.932921 17 S 4.121330 2.952392 2.952366 4.593089 5.809473 18 O 5.208010 3.463380 3.463303 5.585149 7.061295 19 O 4.141960 3.758445 3.758075 4.611501 5.424714 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565034 3.716066 0.000000 14 H 6.015395 4.944007 2.121309 0.000000 15 H 5.932921 5.614501 3.751292 1.797045 0.000000 16 H 4.757412 2.428879 1.797046 3.751294 5.111385 17 S 5.809466 4.593081 2.817428 2.817402 3.601500 18 O 7.061312 5.585201 2.899733 2.899660 4.029914 19 O 5.424901 4.611964 3.948841 3.948582 4.283460 16 17 18 19 16 H 0.000000 17 S 3.601528 0.000000 18 O 4.030021 1.406170 0.000000 19 O 4.284014 1.403667 2.648461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996953 0.6388964 0.6248813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5841314074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965592725697E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483219 0.000006563 -0.000700380 2 6 -0.000483097 -0.000006231 -0.000700286 3 6 -0.000224955 0.000009102 -0.000249716 4 6 0.000141646 -0.000011898 0.000341205 5 6 0.000141548 0.000011773 0.000341139 6 6 -0.000225162 -0.000008993 -0.000249843 7 6 -0.000702253 -0.000053570 -0.001115351 8 6 -0.000701989 0.000054076 -0.001115137 9 1 -0.000022995 0.000001290 -0.000030715 10 1 0.000040175 0.000002364 0.000062601 11 1 0.000040161 -0.000002385 0.000062591 12 1 -0.000023023 -0.000001280 -0.000030730 13 1 -0.000063154 -0.000014115 -0.000094709 14 1 -0.000063132 0.000014161 -0.000094684 15 1 -0.000062067 0.000007040 -0.000114936 16 1 -0.000062099 -0.000006994 -0.000114959 17 16 0.001122883 0.000001242 0.001986820 18 8 0.000294383 -0.000001075 0.000565683 19 8 0.001336348 -0.000001073 0.001251409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986820 RMS 0.000503810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 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 45 Maximum DWI gradient std dev = 0.003517450 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.61820 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755312 0.744354 -0.767769 2 6 0 -0.755265 -0.744092 -0.767964 3 6 0 -1.879057 -1.416397 -0.093645 4 6 0 -2.886238 -0.729137 0.478255 5 6 0 -2.886275 0.728943 0.478456 6 6 0 -1.879134 1.416414 -0.093259 7 6 0 0.215863 1.474525 -1.343646 8 6 0 0.215964 -1.474053 -1.344015 9 1 0 -1.859002 -2.506531 -0.088746 10 1 0 -3.723017 -1.229437 0.964172 11 1 0 -3.723079 1.229066 0.964516 12 1 0 -1.859138 2.506547 -0.088062 13 1 0 1.044794 1.058941 -1.900356 14 1 0 1.044872 -1.058276 -1.900613 15 1 0 0.228599 -2.554882 -1.331446 16 1 0 0.228432 2.555351 -1.330799 17 16 0 1.941966 0.000031 0.575738 18 8 0 3.136804 0.000083 -0.165608 19 8 0 1.484024 -0.000612 1.902641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488445 0.000000 3 C 2.527071 1.472958 0.000000 4 C 2.874821 2.468669 1.346777 0.000000 5 C 2.468668 2.874822 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832810 2.438088 1.346777 7 C 1.344605 2.489329 3.782673 4.218824 3.674127 8 C 2.489330 1.344606 2.440463 3.674128 4.218825 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962669 3.470361 2.134038 1.089319 2.184333 11 H 3.470360 3.962670 3.393905 2.184333 1.089319 12 H 2.187638 3.499637 3.922999 3.441700 2.129749 13 H 2.149906 2.788091 4.235611 4.930316 4.606620 14 H 2.788095 2.149907 3.455828 4.606622 4.930319 15 H 3.488663 2.136460 2.696389 4.038634 4.874597 16 H 2.136461 3.488662 4.663350 4.874597 4.038635 17 S 3.103923 3.103919 4.129717 4.883927 4.883922 18 O 4.008129 4.008096 5.212529 6.101094 6.101110 19 O 3.563802 3.563609 4.159317 4.653903 4.654038 6 7 8 9 10 6 C 0.000000 7 C 2.440462 0.000000 8 C 3.782674 2.948578 0.000000 9 H 3.922999 4.661400 2.635753 0.000000 10 H 3.393905 5.305866 4.571994 2.492821 0.000000 11 H 2.134039 4.571994 5.305867 4.305674 2.458503 12 H 1.090330 2.635752 4.661400 5.013078 4.305673 13 H 3.455826 1.081555 2.722597 4.942322 6.014500 14 H 4.235614 2.722600 1.081555 3.716556 5.564985 15 H 4.663350 4.029445 1.080976 2.429963 4.758354 16 H 2.696389 1.080975 4.029445 5.614510 5.933419 17 S 4.129710 2.972810 2.972787 4.601277 5.809863 18 O 5.212567 3.477592 3.477503 5.589911 7.060118 19 O 4.159616 3.784526 3.784149 4.628291 5.431760 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564983 3.716556 0.000000 14 H 6.014504 4.942326 2.117217 0.000000 15 H 5.933419 5.614510 3.748273 1.797243 0.000000 16 H 4.758355 2.429964 1.797243 3.748275 5.110233 17 S 5.809855 4.601266 2.838530 2.838504 3.619469 18 O 7.060140 5.589974 2.916683 2.916598 4.042856 19 O 5.431952 4.628766 3.972198 3.971932 4.308098 16 17 18 19 16 H 0.000000 17 S 3.619495 0.000000 18 O 4.042980 1.406141 0.000000 19 O 4.308664 1.403703 2.647515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882381 0.6358941 0.6236315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2772538291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988197801001E-02 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451731 0.000005945 -0.000651869 2 6 -0.000451613 -0.000005628 -0.000651771 3 6 -0.000211959 0.000010280 -0.000235608 4 6 0.000133759 -0.000011849 0.000307962 5 6 0.000133667 0.000011739 0.000307900 6 6 -0.000212164 -0.000010173 -0.000235730 7 6 -0.000650209 -0.000043928 -0.001019860 8 6 -0.000649926 0.000044406 -0.001019620 9 1 -0.000021801 0.000001433 -0.000028942 10 1 0.000038085 0.000002325 0.000056728 11 1 0.000038069 -0.000002347 0.000056720 12 1 -0.000021831 -0.000001422 -0.000028961 13 1 -0.000059253 -0.000011459 -0.000088803 14 1 -0.000059231 0.000011506 -0.000088778 15 1 -0.000057091 0.000005694 -0.000103077 16 1 -0.000057128 -0.000005652 -0.000103107 17 16 0.001025571 0.000001317 0.001842865 18 8 0.000260768 -0.000001087 0.000515084 19 8 0.001274016 -0.000001101 0.001168866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842865 RMS 0.000467300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003771663 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.86251 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760733 0.744362 -0.775686 2 6 0 -0.760685 -0.744096 -0.775879 3 6 0 -1.881473 -1.416435 -0.096587 4 6 0 -2.884791 -0.729153 0.482018 5 6 0 -2.884830 0.728958 0.482219 6 6 0 -1.881552 1.416454 -0.096202 7 6 0 0.208024 1.474062 -1.356004 8 6 0 0.208128 -1.473584 -1.356369 9 1 0 -1.862053 -2.506580 -0.092967 10 1 0 -3.718677 -1.229419 0.972911 11 1 0 -3.718740 1.229044 0.973254 12 1 0 -1.862193 2.506598 -0.092286 13 1 0 1.036342 1.057125 -1.912557 14 1 0 1.036425 -1.056454 -1.912810 15 1 0 0.220448 -2.554368 -1.346086 16 1 0 0.220275 2.554843 -1.345444 17 16 0 1.946618 0.000037 0.584058 18 8 0 3.139124 0.000073 -0.161008 19 8 0 1.495685 -0.000622 1.913411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527108 1.472971 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438125 1.458111 0.000000 6 C 1.472970 2.527109 2.832889 2.438125 1.346769 7 C 1.344515 2.489009 3.782473 4.218765 3.674233 8 C 2.489009 1.344515 2.440645 3.674234 4.218766 9 H 3.499662 2.187631 1.090323 2.129753 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962681 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923083 3.441746 2.129752 13 H 2.149366 2.786708 4.234370 4.929509 4.606326 14 H 2.786712 2.149368 3.455775 4.606328 4.929513 15 H 3.488508 2.136549 2.697074 4.039292 4.875006 16 H 2.136550 3.488508 4.663479 4.875006 4.039293 17 S 3.119723 3.119720 4.138110 4.887192 4.887186 18 O 4.017546 4.017507 5.216995 6.101869 6.101888 19 O 3.588547 3.588348 4.177298 4.665642 4.665781 6 7 8 9 10 6 C 0.000000 7 C 2.440644 0.000000 8 C 3.782473 2.947646 0.000000 9 H 3.923083 4.661115 2.636080 0.000000 10 H 3.393917 5.305811 4.572194 2.492847 0.000000 11 H 2.134038 4.572193 5.305812 4.305694 2.458463 12 H 1.090323 2.636079 4.661114 5.013178 4.305694 13 H 3.455773 1.081526 2.720252 4.940809 6.013686 14 H 4.234374 2.720255 1.081526 3.716970 5.564916 15 H 4.663479 4.028461 1.080903 2.430926 4.759195 16 H 2.697075 1.080903 4.028460 5.614516 5.933865 17 S 4.138101 2.993209 2.993187 4.609498 5.810192 18 O 5.217041 3.491705 3.491602 5.594614 7.058814 19 O 4.177605 3.810753 3.810365 4.645405 5.439123 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564914 3.716970 0.000000 14 H 6.013689 4.940813 2.113579 0.000000 15 H 5.933864 5.614516 3.745591 1.797426 0.000000 16 H 4.759196 2.430927 1.797427 3.745594 5.109211 17 S 5.810182 4.609483 2.859917 2.859891 3.637321 18 O 7.058840 5.594691 2.933764 2.933667 4.055644 19 O 5.439321 4.645893 3.995980 3.995706 4.332686 16 17 18 19 16 H 0.000000 17 S 3.637344 0.000000 18 O 4.055788 1.406127 0.000000 19 O 4.333268 1.403752 2.646527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769103 0.6328985 0.6223602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9711466907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100917260299E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.42D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421887 0.000005560 -0.000605500 2 6 -0.000421778 -0.000005258 -0.000605407 3 6 -0.000198709 0.000011014 -0.000220340 4 6 0.000124219 -0.000011570 0.000275803 5 6 0.000124130 0.000011472 0.000275744 6 6 -0.000198912 -0.000010910 -0.000220461 7 6 -0.000604923 -0.000036146 -0.000936782 8 6 -0.000604611 0.000036602 -0.000936497 9 1 -0.000020433 0.000001507 -0.000026866 10 1 0.000035740 0.000002262 0.000051098 11 1 0.000035725 -0.000002284 0.000051090 12 1 -0.000020467 -0.000001498 -0.000026887 13 1 -0.000055886 -0.000009306 -0.000083535 14 1 -0.000055861 0.000009353 -0.000083506 15 1 -0.000052863 0.000004630 -0.000093109 16 1 -0.000052910 -0.000004592 -0.000093148 17 16 0.000948264 0.000001395 0.001720045 18 8 0.000228900 -0.000001100 0.000465109 19 8 0.001212261 -0.000001133 0.001093151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720045 RMS 0.000434921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003993099 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.10683 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766172 0.744368 -0.783588 2 6 0 -0.766123 -0.744098 -0.783779 3 6 0 -1.883896 -1.416467 -0.099541 4 6 0 -2.883370 -0.729167 0.485641 5 6 0 -2.883410 0.728971 0.485841 6 6 0 -1.883978 1.416487 -0.099158 7 6 0 0.200170 1.473660 -1.368237 8 6 0 0.200278 -1.473177 -1.368598 9 1 0 -1.865109 -2.506620 -0.097159 10 1 0 -3.714372 -1.229403 0.981421 11 1 0 -3.714438 1.229024 0.981763 12 1 0 -1.865254 2.506640 -0.096481 13 1 0 1.027763 1.055509 -1.924906 14 1 0 1.027850 -1.054831 -1.925153 15 1 0 0.212311 -2.553913 -1.360351 16 1 0 0.212131 2.554395 -1.359715 17 16 0 1.951268 0.000045 0.592419 18 8 0 3.141312 0.000062 -0.156565 19 8 0 1.507600 -0.000634 1.924271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527139 1.472983 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438156 1.458138 0.000000 6 C 1.472982 2.527140 2.832954 2.438156 1.346762 7 C 1.344433 2.488728 3.782295 4.218712 3.674321 8 C 2.488728 1.344433 2.440800 3.674322 4.218713 9 H 3.499681 2.187625 1.090318 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962691 3.393925 2.184336 1.089311 12 H 2.187624 3.499681 3.923153 3.441784 2.129753 13 H 2.148865 2.785459 4.233247 4.928769 4.606040 14 H 2.785463 2.148867 3.455706 4.606042 4.928773 15 H 3.488373 2.136632 2.697686 4.039879 4.875371 16 H 2.136633 3.488373 4.663595 4.875372 4.039880 17 S 3.135585 3.135583 4.146540 4.890488 4.890481 18 O 4.026857 4.026812 5.221352 6.102539 6.102562 19 O 3.613526 3.613322 4.195550 4.677717 4.677860 6 7 8 9 10 6 C 0.000000 7 C 2.440799 0.000000 8 C 3.782295 2.946837 0.000000 9 H 3.923153 4.660863 2.636359 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572363 5.305760 4.305709 2.458427 12 H 1.090317 2.636358 4.660863 5.013260 4.305709 13 H 3.455705 1.081500 2.718173 4.939447 6.012937 14 H 4.233251 2.718176 1.081499 3.717320 5.564829 15 H 4.663594 4.027600 1.080835 2.431782 4.759944 16 H 2.697686 1.080835 4.027599 5.614521 5.934263 17 S 4.146528 3.013646 3.013625 4.617750 5.810537 18 O 5.221407 3.505704 3.505586 5.599217 7.057407 19 O 4.195867 3.837125 3.836725 4.662758 5.446819 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564827 3.717320 0.000000 14 H 6.012941 4.939450 2.110341 0.000000 15 H 5.934263 5.614521 3.743209 1.797596 0.000000 16 H 4.759945 2.431783 1.797597 3.743212 5.108309 17 S 5.810526 4.617731 2.881630 2.881603 3.655131 18 O 7.057439 5.599307 2.950946 2.950834 4.068283 19 O 5.447024 4.663261 4.020180 4.019896 4.357264 16 17 18 19 16 H 0.000000 17 S 3.655151 0.000000 18 O 4.068450 1.406123 0.000000 19 O 4.357864 1.403806 2.645542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657167 0.6299066 0.6210650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6658439720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102868709520E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000394051 0.000005335 -0.000562033 2 6 -0.000393926 -0.000005040 -0.000561919 3 6 -0.000185708 0.000011380 -0.000204993 4 6 0.000113757 -0.000011115 0.000245524 5 6 0.000113668 0.000011025 0.000245466 6 6 -0.000185914 -0.000011282 -0.000205120 7 6 -0.000565360 -0.000029943 -0.000864239 8 6 -0.000565026 0.000030375 -0.000863929 9 1 -0.000019002 0.000001522 -0.000024682 10 1 0.000033263 0.000002180 0.000045828 11 1 0.000033249 -0.000002199 0.000045821 12 1 -0.000019033 -0.000001514 -0.000024700 13 1 -0.000052968 -0.000007564 -0.000078806 14 1 -0.000052940 0.000007608 -0.000078774 15 1 -0.000049239 0.000003791 -0.000084664 16 1 -0.000049284 -0.000003754 -0.000084703 17 16 0.000886173 0.000001478 0.001614116 18 8 0.000199307 -0.000001115 0.000417524 19 8 0.001153034 -0.000001169 0.001024284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614116 RMS 0.000406208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 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 68 Maximum DWI gradient std dev = 0.004167205 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.35114 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771619 0.744373 -0.791450 2 6 0 -0.771567 -0.744099 -0.791639 3 6 0 -1.886317 -1.416493 -0.102485 4 6 0 -2.881995 -0.729180 0.489101 5 6 0 -2.882037 0.728982 0.489300 6 6 0 -1.886402 1.416514 -0.102104 7 6 0 0.192292 1.473314 -1.380363 8 6 0 0.192405 -1.472824 -1.380720 9 1 0 -1.868143 -2.506652 -0.101274 10 1 0 -3.710142 -1.229388 0.989654 11 1 0 -3.710210 1.229006 0.989994 12 1 0 -1.868293 2.506674 -0.100599 13 1 0 1.019047 1.054071 -1.937408 14 1 0 1.019138 -1.053386 -1.937650 15 1 0 0.204170 -2.553512 -1.374297 16 1 0 0.203983 2.554001 -1.373668 17 16 0 1.955946 0.000053 0.600840 18 8 0 3.143357 0.000050 -0.152308 19 8 0 1.519741 -0.000647 1.935212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472995 0.000000 4 C 2.874866 2.468689 1.346754 0.000000 5 C 2.468688 2.874867 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833006 2.438182 1.346755 7 C 1.344358 2.488481 3.782138 4.218662 3.674393 8 C 2.488482 1.344358 2.440930 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923208 3.441815 2.129752 13 H 2.148398 2.784331 4.232229 4.928088 4.605762 14 H 2.784335 2.148400 3.455625 4.605765 4.928092 15 H 3.488255 2.136710 2.698232 4.040403 4.875699 16 H 2.136710 3.488254 4.663698 4.875699 4.040403 17 S 3.151522 3.151521 4.155027 4.893867 4.893859 18 O 4.036032 4.035980 5.225581 6.103118 6.103145 19 O 3.638690 3.638479 4.214031 4.690125 4.690274 6 7 8 9 10 6 C 0.000000 7 C 2.440930 0.000000 8 C 3.782138 2.946137 0.000000 9 H 3.923209 4.660643 2.636597 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572505 5.305712 4.305720 2.458394 12 H 1.090312 2.636596 4.660642 5.013326 4.305720 13 H 3.455623 1.081474 2.716328 4.938219 6.012246 14 H 4.232233 2.716331 1.081474 3.717614 5.564726 15 H 4.663697 4.026848 1.080772 2.432543 4.760610 16 H 2.698232 1.080771 4.026848 5.614526 5.934618 17 S 4.155012 3.034162 3.034142 4.626034 5.810960 18 O 5.225645 3.519576 3.519442 5.603686 7.055923 19 O 4.214357 3.863641 3.863227 4.680288 5.454866 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564724 3.717614 0.000000 14 H 6.012250 4.938222 2.107457 0.000000 15 H 5.934618 5.614525 3.741093 1.797754 0.000000 16 H 4.760611 2.432544 1.797755 3.741095 5.107513 17 S 5.810946 4.626010 2.903693 2.903665 3.672952 18 O 7.055960 5.603792 2.968205 2.968077 4.080779 19 O 5.455077 4.680807 4.044788 4.044492 4.381860 16 17 18 19 16 H 0.000000 17 S 3.672969 0.000000 18 O 4.080969 1.406121 0.000000 19 O 4.382480 1.403860 2.644592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546635 0.6269164 0.6197434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3613858285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104689776631E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368459 0.000005223 -0.000522000 2 6 -0.000368330 -0.000004941 -0.000521877 3 6 -0.000173330 0.000011465 -0.000190263 4 6 0.000102965 -0.000010529 0.000217611 5 6 0.000102878 0.000010450 0.000217555 6 6 -0.000173538 -0.000011370 -0.000190391 7 6 -0.000530645 -0.000025029 -0.000800644 8 6 -0.000530292 0.000025439 -0.000800309 9 1 -0.000017581 0.000001493 -0.000022533 10 1 0.000030773 0.000002083 0.000041009 11 1 0.000030760 -0.000002100 0.000041003 12 1 -0.000017612 -0.000001485 -0.000022551 13 1 -0.000050432 -0.000006152 -0.000074536 14 1 -0.000050403 0.000006194 -0.000074502 15 1 -0.000046102 0.000003125 -0.000077453 16 1 -0.000046148 -0.000003091 -0.000077496 17 16 0.000835506 0.000001566 0.001521768 18 8 0.000172276 -0.000001134 0.000373605 19 8 0.001097715 -0.000001208 0.000962004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521768 RMS 0.000380762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 68 Maximum DWI gradient std dev = 0.004295843 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.59545 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777065 0.744376 -0.799253 2 6 0 -0.777011 -0.744098 -0.799441 3 6 0 -1.888731 -1.416512 -0.105404 4 6 0 -2.880684 -0.729191 0.492381 5 6 0 -2.880727 0.728992 0.492580 6 6 0 -1.888819 1.416535 -0.105025 7 6 0 0.184384 1.473015 -1.392393 8 6 0 0.184503 -1.472519 -1.392744 9 1 0 -1.871139 -2.506677 -0.105282 10 1 0 -3.706015 -1.229375 0.997578 11 1 0 -3.706085 1.228989 0.997918 12 1 0 -1.871294 2.506701 -0.104610 13 1 0 1.010187 1.052790 -1.950062 14 1 0 1.010284 -1.052098 -1.950298 15 1 0 0.196013 -2.553159 -1.387964 16 1 0 0.195817 2.553655 -1.387343 17 16 0 1.960671 0.000062 0.609330 18 8 0 3.145256 0.000036 -0.148253 19 8 0 1.532089 -0.000661 1.946224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473007 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833047 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218616 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187615 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.147964 2.783310 4.231305 4.927461 4.605492 14 H 2.783314 2.147966 3.455534 4.605495 4.927464 15 H 3.488151 2.136782 2.698719 4.040869 4.875992 16 H 2.136782 3.488151 4.663789 4.875992 4.040869 17 S 3.167539 3.167541 4.163583 4.897367 4.897357 18 O 4.045052 4.044992 5.229672 6.103616 6.103647 19 O 3.664003 3.663785 4.232708 4.702869 4.703022 6 7 8 9 10 6 C 0.000000 7 C 2.441039 0.000000 8 C 3.781998 2.945534 0.000000 9 H 3.923252 4.660448 2.636798 0.000000 10 H 3.393932 5.305664 4.572624 2.492904 0.000000 11 H 2.134037 4.572623 5.305665 4.305726 2.458364 12 H 1.090307 2.636798 4.660448 5.013378 4.305726 13 H 3.455533 1.081451 2.714691 4.937111 6.011608 14 H 4.231309 2.714694 1.081451 3.717860 5.564610 15 H 4.663789 4.026194 1.080713 2.433219 4.761202 16 H 2.698720 1.080712 4.026193 5.614530 5.934935 17 S 4.163564 3.054780 3.054761 4.634348 5.811504 18 O 5.229746 3.533315 3.533162 5.608001 7.054381 19 O 4.233046 3.890294 3.889866 4.697952 5.463277 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564608 3.717860 0.000000 14 H 6.011612 4.937115 2.104888 0.000000 15 H 5.934935 5.614530 3.739212 1.797899 0.000000 16 H 4.761203 2.433220 1.797900 3.739215 5.106814 17 S 5.811487 4.634318 2.926114 2.926084 3.690818 18 O 7.054424 5.608123 2.985519 2.985373 4.093131 19 O 5.463496 4.698489 4.069789 4.069481 4.406490 16 17 18 19 16 H 0.000000 17 S 3.690833 0.000000 18 O 4.093348 1.406120 0.000000 19 O 4.407133 1.403912 2.643698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437577 0.6239261 0.6183933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0578293482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106394841820E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345222 0.000005184 -0.000485650 2 6 -0.000345090 -0.000004912 -0.000485516 3 6 -0.000161865 0.000011344 -0.000176644 4 6 0.000092336 -0.000009861 0.000192361 5 6 0.000092251 0.000009791 0.000192304 6 6 -0.000162073 -0.000011253 -0.000176774 7 6 -0.000500079 -0.000021145 -0.000744711 8 6 -0.000499707 0.000021535 -0.000744352 9 1 -0.000016230 0.000001436 -0.000020514 10 1 0.000028361 0.000001979 0.000036679 11 1 0.000028348 -0.000001994 0.000036673 12 1 -0.000016261 -0.000001428 -0.000020532 13 1 -0.000048212 -0.000005008 -0.000070650 14 1 -0.000048181 0.000005048 -0.000070615 15 1 -0.000043362 0.000002598 -0.000071253 16 1 -0.000043410 -0.000002565 -0.000071299 17 16 0.000793317 0.000001664 0.001440421 18 8 0.000147968 -0.000001158 0.000334118 19 8 0.001047110 -0.000001254 0.000905955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440421 RMS 0.000358232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004382459 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.83976 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782506 0.744378 -0.806987 2 6 0 -0.782450 -0.744096 -0.807173 3 6 0 -1.891135 -1.416527 -0.108291 4 6 0 -2.879447 -0.729201 0.495474 5 6 0 -2.879492 0.729001 0.495672 6 6 0 -1.891227 1.416551 -0.107914 7 6 0 0.176445 1.472758 -1.404331 8 6 0 0.176570 -1.472255 -1.404676 9 1 0 -1.874086 -2.506695 -0.109164 10 1 0 -3.702010 -1.229363 1.005178 11 1 0 -3.702083 1.228974 1.005516 12 1 0 -1.874247 2.506721 -0.108496 13 1 0 1.001187 1.051650 -1.962860 14 1 0 1.001290 -1.050950 -1.963089 15 1 0 0.187836 -2.552849 -1.401382 16 1 0 0.187630 2.553351 -1.400771 17 16 0 1.965455 0.000073 0.617893 18 8 0 3.147007 0.000022 -0.144405 19 8 0 1.544633 -0.000677 1.957299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874893 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 C 1.344226 2.488075 3.781875 4.218574 3.674498 8 C 2.488076 1.344226 2.441132 3.674499 4.218574 9 H 3.499711 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393931 2.184335 1.089297 12 H 2.187611 3.499711 3.923284 3.441860 2.129747 13 H 2.147561 2.782387 4.230467 4.926882 4.605231 14 H 2.782391 2.147563 3.455437 4.605234 4.926886 15 H 3.488061 2.136849 2.699154 4.041284 4.876254 16 H 2.136850 3.488061 4.663871 4.876254 4.041285 17 S 3.183640 3.183643 4.172217 4.901011 4.900999 18 O 4.053906 4.053838 5.233621 6.104045 6.104081 19 O 3.689439 3.689213 4.251564 4.715947 4.716107 6 7 8 9 10 6 C 0.000000 7 C 2.441131 0.000000 8 C 3.781875 2.945014 0.000000 9 H 3.923284 4.660277 2.636969 0.000000 10 H 3.393932 5.305620 4.572721 2.492918 0.000000 11 H 2.134037 4.572720 5.305621 4.305729 2.458337 12 H 1.090302 2.636969 4.660277 5.013416 4.305729 13 H 3.455436 1.081428 2.713238 4.936112 6.011018 14 H 4.230471 2.713242 1.081428 3.718067 5.564483 15 H 4.663871 4.025624 1.080657 2.433820 4.761727 16 H 2.699155 1.080656 4.025623 5.614534 5.935218 17 S 4.172194 3.075509 3.075492 4.642691 5.812200 18 O 5.233707 3.546915 3.546742 5.612152 7.052798 19 O 4.251914 3.917079 3.916633 4.715722 5.472062 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564481 3.718067 0.000000 14 H 6.011022 4.936117 2.102599 0.000000 15 H 5.935217 5.614533 3.737540 1.798033 0.000000 16 H 4.761728 2.433821 1.798034 3.737543 5.106200 17 S 5.812180 4.642655 2.948884 2.948852 3.708748 18 O 7.052848 5.612292 3.002872 3.002707 4.105342 19 O 5.472289 4.716280 4.095165 4.094842 4.431164 16 17 18 19 16 H 0.000000 17 S 3.708759 0.000000 18 O 4.105588 1.406116 0.000000 19 O 4.431833 1.403959 2.642871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330072 0.6209350 0.6170132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7552512875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107997020640E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324341 0.000005192 -0.000453015 2 6 -0.000324207 -0.000004927 -0.000452874 3 6 -0.000151486 0.000011085 -0.000164388 4 6 0.000082240 -0.000009177 0.000169875 5 6 0.000082155 0.000009115 0.000169817 6 6 -0.000151693 -0.000010997 -0.000164520 7 6 -0.000473058 -0.000018089 -0.000695397 8 6 -0.000472668 0.000018460 -0.000695014 9 1 -0.000014990 0.000001362 -0.000018690 10 1 0.000026084 0.000001872 0.000032839 11 1 0.000026071 -0.000001886 0.000032833 12 1 -0.000015021 -0.000001355 -0.000018709 13 1 -0.000046261 -0.000004076 -0.000067089 14 1 -0.000046227 0.000004115 -0.000067052 15 1 -0.000040952 0.000002173 -0.000065878 16 1 -0.000041003 -0.000002143 -0.000065927 17 16 0.000757415 0.000001770 0.001368206 18 8 0.000126394 -0.000001188 0.000299368 19 8 0.001001548 -0.000001305 0.000855616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368206 RMS 0.000338296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 35 Maximum DWI gradient std dev = 0.004438790 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.08407 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787940 0.744378 -0.814645 2 6 0 -0.787881 -0.744092 -0.814829 3 6 0 -1.893531 -1.416537 -0.111143 4 6 0 -2.878293 -0.729210 0.498380 5 6 0 -2.878339 0.729009 0.498577 6 6 0 -1.893626 1.416563 -0.110768 7 6 0 0.168475 1.472538 -1.416180 8 6 0 0.168607 -1.472029 -1.416518 9 1 0 -1.876982 -2.506708 -0.112918 10 1 0 -3.698139 -1.229352 1.012451 11 1 0 -3.698214 1.228959 1.012787 12 1 0 -1.877149 2.506735 -0.112254 13 1 0 0.992051 1.050633 -1.975789 14 1 0 0.992161 -1.049926 -1.976009 15 1 0 0.179636 -2.552576 -1.414570 16 1 0 0.179420 2.553085 -1.413969 17 16 0 1.970305 0.000085 0.626528 18 8 0 3.148614 0.000006 -0.140761 19 8 0 1.557366 -0.000695 1.968429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874905 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833100 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487909 1.344169 2.441208 3.674535 4.218535 9 H 3.499713 2.187609 1.090298 2.129743 3.441875 10 H 3.962720 3.470451 2.134036 1.089292 2.184334 11 H 3.470450 3.962720 3.393929 2.184334 1.089292 12 H 2.187608 3.499713 3.923306 3.441875 2.129743 13 H 2.147187 2.781551 4.229706 4.926349 4.604980 14 H 2.781555 2.147189 3.455336 4.604983 4.926353 15 H 3.487982 2.136911 2.699542 4.041654 4.876489 16 H 2.136912 3.487981 4.663944 4.876489 4.041655 17 S 3.199823 3.199827 4.180933 4.904813 4.904798 18 O 4.062593 4.062517 5.237432 6.104413 6.104454 19 O 3.714982 3.714747 4.270587 4.729360 4.729525 6 7 8 9 10 6 C 0.000000 7 C 2.441207 0.000000 8 C 3.781765 2.944567 0.000000 9 H 3.923307 4.660127 2.637113 0.000000 10 H 3.393929 5.305578 4.572800 2.492931 0.000000 11 H 2.134037 4.572800 5.305579 4.305729 2.458311 12 H 1.090297 2.637113 4.660127 5.013442 4.305729 13 H 3.455334 1.081407 2.711949 4.935211 6.010473 14 H 4.229710 2.711953 1.081407 3.718239 5.564350 15 H 4.663944 4.025129 1.080605 2.434354 4.762194 16 H 2.699543 1.080604 4.025129 5.614536 5.935470 17 S 4.180906 3.096347 3.096332 4.651065 5.813063 18 O 5.237529 3.560375 3.560180 5.616138 7.051187 19 O 4.270951 3.943984 3.943519 4.733587 5.481224 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564348 3.718239 0.000000 14 H 6.010477 4.935216 2.100559 0.000000 15 H 5.935469 5.614536 3.736054 1.798156 0.000000 16 H 4.762195 2.434356 1.798157 3.736057 5.105660 17 S 5.813040 4.651020 2.971983 2.971949 3.726748 18 O 7.051245 5.616297 3.020250 3.020063 4.117413 19 O 5.481461 4.734166 4.120888 4.120549 4.455885 16 17 18 19 16 H 0.000000 17 S 3.726755 0.000000 18 O 4.117691 1.406110 0.000000 19 O 4.456584 1.404000 2.642112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224197 0.6179428 0.6156018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4537433891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109508144222E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305735 0.000005224 -0.000423968 2 6 -0.000305598 -0.000004969 -0.000423818 3 6 -0.000142251 0.000010747 -0.000153578 4 6 0.000072909 -0.000008510 0.000150085 5 6 0.000072827 0.000008456 0.000150028 6 6 -0.000142459 -0.000010662 -0.000153714 7 6 -0.000449093 -0.000015686 -0.000651806 8 6 -0.000448684 0.000016039 -0.000651400 9 1 -0.000013880 0.000001283 -0.000017082 10 1 0.000023987 0.000001766 0.000029471 11 1 0.000023974 -0.000001779 0.000029465 12 1 -0.000013910 -0.000001276 -0.000017100 13 1 -0.000044532 -0.000003319 -0.000063809 14 1 -0.000044496 0.000003356 -0.000063770 15 1 -0.000038816 0.000001832 -0.000061197 16 1 -0.000038869 -0.000001804 -0.000061248 17 16 0.000726237 0.000001887 0.001303681 18 8 0.000107439 -0.000001224 0.000269303 19 8 0.000960952 -0.000001362 0.000810456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303681 RMS 0.000320652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 35 Maximum DWI gradient std dev = 0.004477375 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32838 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793366 0.744378 -0.822226 2 6 0 -0.793304 -0.744087 -0.822407 3 6 0 -1.895919 -1.416544 -0.113961 4 6 0 -2.877224 -0.729218 0.501101 5 6 0 -2.877272 0.729016 0.501297 6 6 0 -1.896017 1.416571 -0.113589 7 6 0 0.160477 1.472349 -1.427940 8 6 0 0.160616 -1.471833 -1.428270 9 1 0 -1.879827 -2.506715 -0.116547 10 1 0 -3.694406 -1.229342 1.019402 11 1 0 -3.694484 1.228946 1.019738 12 1 0 -1.880000 2.506744 -0.115887 13 1 0 0.982787 1.049727 -1.988829 14 1 0 0.982905 -1.049012 -1.989039 15 1 0 0.171417 -2.552335 -1.427542 16 1 0 0.171190 2.552851 -1.426953 17 16 0 1.975219 0.000099 0.635228 18 8 0 3.150083 -0.000011 -0.137309 19 8 0 1.570284 -0.000714 1.979604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527220 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473041 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487763 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470465 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184331 1.089287 12 H 2.187607 3.499712 3.923320 3.441886 2.129738 13 H 2.146839 2.780793 4.229015 4.925858 4.604740 14 H 2.780798 2.146842 3.455232 4.604743 4.925862 15 H 3.487912 2.136969 2.699889 4.041984 4.876699 16 H 2.136969 3.487911 4.664009 4.876699 4.041984 17 S 3.216082 3.216089 4.189733 4.908777 4.908759 18 O 4.071119 4.071033 5.241111 6.104731 6.104777 19 O 3.740622 3.740376 4.289772 4.743101 4.743274 6 7 8 9 10 6 C 0.000000 7 C 2.441270 0.000000 8 C 3.781667 2.944183 0.000000 9 H 3.923320 4.659994 2.637234 0.000000 10 H 3.393925 5.305539 4.572865 2.492942 0.000000 11 H 2.134037 4.572865 5.305539 4.305727 2.458287 12 H 1.090293 2.637234 4.659994 5.013459 4.305727 13 H 3.455230 1.081388 2.710804 4.934397 6.009970 14 H 4.229020 2.710808 1.081388 3.718381 5.564214 15 H 4.664009 4.024699 1.080556 2.434829 4.762609 16 H 2.699889 1.080555 4.024698 5.614538 5.935694 17 S 4.189700 3.117286 3.117273 4.659469 5.814100 18 O 5.241221 3.573698 3.573479 5.619963 7.049558 19 O 4.290151 3.970998 3.970511 4.751542 5.490762 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564212 3.718381 0.000000 14 H 6.009975 4.934402 2.098739 0.000000 15 H 5.935693 5.614538 3.734731 1.798269 0.000000 16 H 4.762610 2.434830 1.798270 3.734734 5.105186 17 S 5.814072 4.659416 2.995382 2.995346 3.744815 18 O 7.049623 5.620144 3.037638 3.037428 4.129347 19 O 5.491009 4.752146 4.146931 4.146574 4.480652 16 17 18 19 16 H 0.000000 17 S 3.744817 0.000000 18 O 4.129660 1.406101 0.000000 19 O 4.481383 1.404037 2.641418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120022 0.6149498 0.6141584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1534081035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110938744160E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-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 6 -0.000289242 0.000005259 -0.000398248 2 6 -0.000289102 -0.000005008 -0.000398084 3 6 -0.000134152 0.000010371 -0.000144185 4 6 0.000064478 -0.000007890 0.000132826 5 6 0.000064396 0.000007843 0.000132767 6 6 -0.000134364 -0.000010288 -0.000144323 7 6 -0.000427761 -0.000013800 -0.000613182 8 6 -0.000427340 0.000014133 -0.000612762 9 1 -0.000012906 0.000001205 -0.000015690 10 1 0.000022095 0.000001668 0.000026538 11 1 0.000022085 -0.000001678 0.000026534 12 1 -0.000012934 -0.000001199 -0.000015706 13 1 -0.000042984 -0.000002704 -0.000060774 14 1 -0.000042946 0.000002737 -0.000060735 15 1 -0.000036913 0.000001557 -0.000057095 16 1 -0.000036963 -0.000001532 -0.000057147 17 16 0.000698674 0.000002013 0.001245750 18 8 0.000090895 -0.000001267 0.000243627 19 8 0.000924987 -0.000001421 0.000769891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245750 RMS 0.000305016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 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 35 Maximum DWI gradient std dev = 0.004510434 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57269 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798785 0.744376 -0.829730 2 6 0 -0.798720 -0.744081 -0.829908 3 6 0 -1.898302 -1.416547 -0.116748 4 6 0 -2.876239 -0.729225 0.503647 5 6 0 -2.876289 0.729022 0.503841 6 6 0 -1.898404 1.416576 -0.116379 7 6 0 0.152455 1.472187 -1.439609 8 6 0 0.152602 -1.471665 -1.439930 9 1 0 -1.882626 -2.506718 -0.120063 10 1 0 -3.690810 -1.229332 1.026047 11 1 0 -3.690890 1.228933 1.026382 12 1 0 -1.882806 2.506749 -0.119407 13 1 0 0.973407 1.048918 -2.001961 14 1 0 0.973533 -1.048195 -2.002162 15 1 0 0.163183 -2.552123 -1.440309 16 1 0 0.162943 2.552646 -1.439732 17 16 0 1.980194 0.000114 0.643987 18 8 0 3.151421 -0.000030 -0.134034 19 8 0 1.583383 -0.000735 1.990817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833122 2.438248 1.346723 7 C 1.344068 2.487632 3.781580 4.218465 3.674586 8 C 2.487633 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470479 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393918 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441893 2.129732 13 H 2.146517 2.780106 4.228387 4.925407 4.604513 14 H 2.780111 2.146520 3.455127 4.604516 4.925412 15 H 3.487850 2.137022 2.700198 4.042278 4.876887 16 H 2.137022 3.487849 4.664066 4.876887 4.042279 17 S 3.232413 3.232423 4.198616 4.912899 4.912879 18 O 4.079493 4.079396 5.244666 6.105002 6.105055 19 O 3.766352 3.766095 4.309117 4.757164 4.757344 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943852 0.000000 9 H 3.923327 4.659876 2.637335 0.000000 10 H 3.393919 5.305502 4.572918 2.492953 0.000000 11 H 2.134038 4.572918 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659875 5.013467 4.305722 13 H 3.455126 1.081369 2.709786 4.933661 6.009507 14 H 4.228392 2.709790 1.081369 3.718498 5.564077 15 H 4.664066 4.024325 1.080510 2.435251 4.762978 16 H 2.700199 1.080510 4.024324 5.614539 5.935895 17 S 4.198577 3.138312 3.138302 4.667907 5.815307 18 O 5.244790 3.586886 3.586641 5.623639 7.047915 19 O 4.309512 3.998109 3.997599 4.769589 5.500668 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564075 3.718499 0.000000 14 H 6.009512 4.933666 2.097113 0.000000 15 H 5.935894 5.614538 3.733552 1.798373 0.000000 16 H 4.762979 2.435253 1.798374 3.733556 5.104769 17 S 5.815275 4.667843 3.019048 3.019010 3.762942 18 O 7.047988 5.623842 3.055027 3.054791 4.141147 19 O 5.500925 4.770219 4.173262 4.172885 4.505460 16 17 18 19 16 H 0.000000 17 S 3.762939 0.000000 18 O 4.141498 1.406090 0.000000 19 O 4.506226 1.404070 2.640783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017606 0.6126833 0.6119559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8543545059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112298064738E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274686 0.000005286 -0.000375553 2 6 -0.000274541 -0.000005045 -0.000375386 3 6 -0.000127082 0.000009983 -0.000136070 4 6 0.000056974 -0.000007316 0.000117848 5 6 0.000056896 0.000007278 0.000117790 6 6 -0.000127287 -0.000009903 -0.000136212 7 6 -0.000408669 -0.000012315 -0.000578838 8 6 -0.000408232 0.000012633 -0.000578394 9 1 -0.000012061 0.000001134 -0.000014498 10 1 0.000020409 0.000001576 0.000024004 11 1 0.000020398 -0.000001586 0.000024000 12 1 -0.000012091 -0.000001128 -0.000014517 13 1 -0.000041587 -0.000002205 -0.000057960 14 1 -0.000041548 0.000002239 -0.000057918 15 1 -0.000035208 0.000001335 -0.000053497 16 1 -0.000035264 -0.000001310 -0.000053553 17 16 0.000673957 0.000002160 0.001193529 18 8 0.000076506 -0.000001322 0.000221859 19 8 0.000893117 -0.000001492 0.000733365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193529 RMS 0.000291119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 37 Maximum DWI gradient std dev = 0.004543460 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.81700 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804199 0.744373 -0.837162 2 6 0 -0.804131 -0.744074 -0.837336 3 6 0 -1.900684 -1.416547 -0.119511 4 6 0 -2.875337 -0.729231 0.506026 5 6 0 -2.875389 0.729027 0.506220 6 6 0 -1.900790 1.416578 -0.119145 7 6 0 0.144412 1.472048 -1.451186 8 6 0 0.144567 -1.471519 -1.451498 9 1 0 -1.885386 -2.506717 -0.123478 10 1 0 -3.687344 -1.229323 1.032406 11 1 0 -3.687427 1.228921 1.032739 12 1 0 -1.885573 2.506750 -0.122828 13 1 0 0.963923 1.048194 -2.015164 14 1 0 0.964058 -1.047463 -2.015354 15 1 0 0.154939 -2.551936 -1.452880 16 1 0 0.154686 2.552465 -1.452318 17 16 0 1.985227 0.000131 0.652797 18 8 0 3.152637 -0.000051 -0.130918 19 8 0 1.596661 -0.000759 2.002059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833124 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487518 1.344024 2.441365 3.674604 4.218435 9 H 3.499700 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470493 2.134039 1.089277 2.184326 11 H 3.470492 3.962737 3.393911 2.184325 1.089277 12 H 2.187605 3.499699 3.923327 3.441898 2.129727 13 H 2.146218 2.779482 4.227815 4.924993 4.604298 14 H 2.779487 2.146221 3.455024 4.604301 4.924998 15 H 3.487794 2.137072 2.700475 4.042542 4.877056 16 H 2.137072 3.487793 4.664116 4.877057 4.042542 17 S 3.248811 3.248824 4.207581 4.917173 4.917149 18 O 4.087726 4.087617 5.248109 6.105233 6.105292 19 O 3.792167 3.791898 4.328619 4.771536 4.771724 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781502 2.943567 0.000000 9 H 3.923328 4.659770 2.637419 0.000000 10 H 3.393912 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013467 4.305716 13 H 3.455022 1.081352 2.708878 4.932994 6.009081 14 H 4.227820 2.708882 1.081352 3.718595 5.563943 15 H 4.664115 4.023998 1.080467 2.435627 4.763307 16 H 2.700477 1.080467 4.023997 5.614538 5.936074 17 S 4.207534 3.159412 3.159404 4.676381 5.816677 18 O 5.248248 3.599945 3.599671 5.627176 7.046260 19 O 4.329032 4.025306 4.024769 4.787733 5.510927 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563940 3.718595 0.000000 14 H 6.009086 4.933000 2.095658 0.000000 15 H 5.936073 5.614537 3.732500 1.798468 0.000000 16 H 4.763308 2.435629 1.798469 3.732503 5.104401 17 S 5.816639 4.676305 3.042945 3.042904 3.781120 18 O 7.046343 5.627404 3.072405 3.072141 4.152817 19 O 5.511196 4.788392 4.199851 4.199451 4.530306 16 17 18 19 16 H 0.000000 17 S 3.781111 0.000000 18 O 4.153209 1.406078 0.000000 19 O 4.531111 1.404099 2.640199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916995 0.6111757 0.6089631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5566913828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113594098798E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261784 0.000005304 -0.000355489 2 6 -0.000261648 -0.000005075 -0.000355321 3 6 -0.000120958 0.000009610 -0.000129081 4 6 0.000050404 -0.000006822 0.000104886 5 6 0.000050322 0.000006791 0.000104823 6 6 -0.000121162 -0.000009532 -0.000129219 7 6 -0.000391520 -0.000011147 -0.000548201 8 6 -0.000391056 0.000011452 -0.000547728 9 1 -0.000011333 0.000001071 -0.000013489 10 1 0.000018921 0.000001492 0.000021811 11 1 0.000018908 -0.000001502 0.000021801 12 1 -0.000011364 -0.000001064 -0.000013509 13 1 -0.000040312 -0.000001802 -0.000055345 14 1 -0.000040270 0.000001833 -0.000055297 15 1 -0.000033669 0.000001157 -0.000050314 16 1 -0.000033727 -0.000001133 -0.000050371 17 16 0.000651480 0.000002314 0.001146237 18 8 0.000063970 -0.000001376 0.000203508 19 8 0.000864799 -0.000001572 0.000700297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146237 RMS 0.000278712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 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 39 Maximum DWI gradient std dev = 0.004591142 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.06131 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809611 0.744369 -0.844526 2 6 0 -0.809539 -0.744065 -0.844697 3 6 0 -1.903067 -1.416544 -0.122255 4 6 0 -2.874512 -0.729236 0.508252 5 6 0 -2.874566 0.729031 0.508444 6 6 0 -1.903178 1.416577 -0.121891 7 6 0 0.136352 1.471928 -1.462671 8 6 0 0.136517 -1.471392 -1.462972 9 1 0 -1.888113 -2.506714 -0.126809 10 1 0 -3.684001 -1.229315 1.038498 11 1 0 -3.684086 1.228911 1.038830 12 1 0 -1.888308 2.506748 -0.126163 13 1 0 0.954346 1.047544 -2.028419 14 1 0 0.954492 -1.046806 -2.028597 15 1 0 0.146690 -2.551769 -1.465265 16 1 0 0.146422 2.552305 -1.464718 17 16 0 1.990311 0.000150 0.661650 18 8 0 3.153738 -0.000073 -0.127943 19 8 0 1.610114 -0.000785 2.013323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468766 1.346713 0.000000 5 C 2.468765 2.874950 2.438254 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090282 2.129721 3.441901 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393903 2.184322 1.089271 12 H 2.187604 3.499689 3.923323 3.441900 2.129721 13 H 2.145941 2.778913 4.227293 4.924612 4.604095 14 H 2.778919 2.145944 3.454923 4.604099 4.924617 15 H 3.487743 2.137117 2.700725 4.042778 4.877208 16 H 2.137117 3.487742 4.664159 4.877209 4.042779 17 S 3.265270 3.265287 4.216625 4.921589 4.921561 18 O 4.095829 4.095708 5.251447 6.105425 6.105491 19 O 3.818065 3.817783 4.348276 4.786204 4.786402 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659676 2.637490 0.000000 10 H 3.393904 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637490 4.659675 5.013462 4.305708 13 H 3.454921 1.081336 2.708065 4.932388 6.008688 14 H 4.227299 2.708070 1.081336 3.718674 5.563811 15 H 4.664159 4.023710 1.080427 2.435964 4.763602 16 H 2.700726 1.080426 4.023709 5.614536 5.936235 17 S 4.216570 3.180571 3.180567 4.684892 5.818197 18 O 5.251602 3.612880 3.612575 5.630587 7.044593 19 O 4.348710 4.052578 4.052012 4.805979 5.521524 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563809 3.718674 0.000000 14 H 6.008693 4.932394 2.094350 0.000000 15 H 5.936234 5.614535 3.731556 1.798555 0.000000 16 H 4.763604 2.435966 1.798557 3.731559 5.104074 17 S 5.818153 4.684802 3.067039 3.066996 3.799341 18 O 7.044686 5.630842 3.089763 3.089469 4.164363 19 O 5.521806 4.806670 4.226666 4.226241 4.555184 16 17 18 19 16 H 0.000000 17 S 3.799324 0.000000 18 O 4.164799 1.406065 0.000000 19 O 4.556033 1.404127 2.639658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818220 0.6096367 0.6059717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2605248384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114833650306E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250354 0.000005303 -0.000337699 2 6 -0.000250206 -0.000005076 -0.000337512 3 6 -0.000115621 0.000009257 -0.000123071 4 6 0.000044694 -0.000006384 0.000093674 5 6 0.000044618 0.000006355 0.000093614 6 6 -0.000115828 -0.000009181 -0.000123219 7 6 -0.000375970 -0.000010228 -0.000520697 8 6 -0.000375489 0.000010517 -0.000520204 9 1 -0.000010710 0.000001016 -0.000012632 10 1 0.000017614 0.000001416 0.000019905 11 1 0.000017604 -0.000001424 0.000019900 12 1 -0.000010740 -0.000001011 -0.000012652 13 1 -0.000039133 -0.000001472 -0.000052900 14 1 -0.000039089 0.000001503 -0.000052853 15 1 -0.000032273 0.000001011 -0.000047484 16 1 -0.000032335 -0.000000990 -0.000047546 17 16 0.000630778 0.000002488 0.001103174 18 8 0.000053002 -0.000001442 0.000188039 19 8 0.000839438 -0.000001660 0.000670165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103174 RMS 0.000267560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 45 Maximum DWI gradient std dev = 0.004654905 at pt 95 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30563 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815021 0.744364 -0.851827 2 6 0 -0.814946 -0.744056 -0.851995 3 6 0 -1.905454 -1.416540 -0.124985 4 6 0 -2.873759 -0.729241 0.510336 5 6 0 -2.873814 0.729035 0.510527 6 6 0 -1.905570 1.416575 -0.124625 7 6 0 0.128279 1.471823 -1.474064 8 6 0 0.128455 -1.471280 -1.474353 9 1 0 -1.890816 -2.506708 -0.130069 10 1 0 -3.680769 -1.229308 1.044346 11 1 0 -3.680858 1.228900 1.044677 12 1 0 -1.891018 2.506745 -0.129428 13 1 0 0.944690 1.046959 -2.041707 14 1 0 0.944847 -1.046212 -2.041871 15 1 0 0.138440 -2.551619 -1.477472 16 1 0 0.138156 2.552163 -1.476942 17 16 0 1.995440 0.000172 0.670540 18 8 0 3.154730 -0.000098 -0.125091 19 8 0 1.623737 -0.000814 2.024602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468779 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487320 3.781366 4.218383 3.674629 8 C 2.487321 1.343946 2.441429 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470521 3.962747 3.393894 2.184318 1.089266 12 H 2.187604 3.499677 3.923314 3.441900 2.129715 13 H 2.145684 2.778393 4.226816 4.924262 4.603906 14 H 2.778399 2.145687 3.454824 4.603909 4.924267 15 H 3.487696 2.137159 2.700949 4.042992 4.877346 16 H 2.137159 3.487695 4.664197 4.877347 4.042993 17 S 3.281786 3.281807 4.225744 4.926136 4.926103 18 O 4.103815 4.103680 5.254691 6.105579 6.105653 19 O 3.844044 3.843747 4.368089 4.801154 4.801361 6 7 8 9 10 6 C 0.000000 7 C 2.441429 0.000000 8 C 3.781366 2.943103 0.000000 9 H 3.923314 4.659590 2.637549 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454822 1.081321 2.707334 4.931835 6.008326 14 H 4.226822 2.707339 1.081321 3.718739 5.563684 15 H 4.664197 4.023456 1.080390 2.436266 4.763867 16 H 2.700951 1.080389 4.023455 5.614532 5.936380 17 S 4.225679 3.201776 3.201777 4.693443 5.819855 18 O 5.254864 3.625697 3.625359 5.633884 7.042911 19 O 4.368543 4.079915 4.079317 4.824333 5.532439 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563682 3.718739 0.000000 14 H 6.008332 4.931842 2.093171 0.000000 15 H 5.936379 5.614531 3.730705 1.798635 0.000000 16 H 4.763869 2.436268 1.798637 3.730709 5.103782 17 S 5.819803 4.693337 3.091298 3.091252 3.817597 18 O 7.043015 5.634168 3.107092 3.106764 4.175788 19 O 5.532737 4.825059 4.253680 4.253228 4.580091 16 17 18 19 16 H 0.000000 17 S 3.817570 0.000000 18 O 4.176273 1.406052 0.000000 19 O 4.580988 1.404153 2.639151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721299 0.6080669 0.6029829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9659563413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116022419763E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240119 0.000005291 -0.000321812 2 6 -0.000239969 -0.000005067 -0.000321620 3 6 -0.000110954 0.000008930 -0.000117851 4 6 0.000039769 -0.000006018 0.000083939 5 6 0.000039692 0.000005993 0.000083876 6 6 -0.000111164 -0.000008856 -0.000118004 7 6 -0.000361763 -0.000009498 -0.000495835 8 6 -0.000361261 0.000009773 -0.000495316 9 1 -0.000010172 0.000000968 -0.000011908 10 1 0.000016472 0.000001353 0.000018248 11 1 0.000016461 -0.000001361 0.000018240 12 1 -0.000010202 -0.000000963 -0.000011928 13 1 -0.000038029 -0.000001210 -0.000050612 14 1 -0.000037981 0.000001238 -0.000050561 15 1 -0.000030993 0.000000896 -0.000044953 16 1 -0.000031057 -0.000000876 -0.000045019 17 16 0.000611472 0.000002665 0.001063698 18 8 0.000043319 -0.000001507 0.000174944 19 8 0.000816481 -0.000001753 0.000642472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063698 RMS 0.000257449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 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 43 Maximum DWI gradient std dev = 0.004738876 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54994 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820433 0.744358 -0.859072 2 6 0 -0.820353 -0.744046 -0.859235 3 6 0 -1.907848 -1.416534 -0.127708 4 6 0 -2.873071 -0.729244 0.512288 5 6 0 -2.873129 0.729038 0.512478 6 6 0 -1.907968 1.416571 -0.127352 7 6 0 0.120198 1.471730 -1.485365 8 6 0 0.120384 -1.471181 -1.485642 9 1 0 -1.893499 -2.506700 -0.133272 10 1 0 -3.677639 -1.229301 1.049972 11 1 0 -3.677730 1.228890 1.050301 12 1 0 -1.893709 2.506739 -0.132638 13 1 0 0.934965 1.046428 -2.055010 14 1 0 0.935134 -1.045673 -2.055159 15 1 0 0.130193 -2.551484 -1.489510 16 1 0 0.129892 2.552034 -1.489000 17 16 0 2.000609 0.000196 0.679462 18 8 0 3.155620 -0.000124 -0.122348 19 8 0 1.637527 -0.000845 2.035888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468795 1.346707 0.000000 5 C 2.468794 2.874971 2.438254 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343911 2.441454 3.674639 4.218360 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470537 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393885 2.184313 1.089261 12 H 2.187604 3.499662 3.923302 3.441899 2.129708 13 H 2.145445 2.777916 4.226377 4.923939 4.603728 14 H 2.777922 2.145449 3.454729 4.603732 4.923944 15 H 3.487652 2.137199 2.701153 4.043186 4.877471 16 H 2.137199 3.487651 4.664229 4.877472 4.043187 17 S 3.298354 3.298380 4.234936 4.930800 4.930762 18 O 4.111692 4.111543 5.257847 6.105694 6.105775 19 O 3.870102 3.869788 4.388053 4.816370 4.816588 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942911 0.000000 9 H 3.923302 4.659511 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134045 4.573054 5.305380 4.305690 2.458191 12 H 1.090274 2.637600 4.659510 5.013439 4.305690 13 H 3.454727 1.081306 2.706672 4.931329 6.007992 14 H 4.226383 2.706678 1.081307 3.718792 5.563563 15 H 4.664229 4.023229 1.080355 2.436538 4.764108 16 H 2.701155 1.080354 4.023227 5.614526 5.936511 17 S 4.234860 3.223017 3.223021 4.702036 5.821635 18 O 5.258039 3.638401 3.638026 5.637078 7.041210 19 O 4.388532 4.107309 4.106675 4.842800 5.543656 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563560 3.718793 0.000000 14 H 6.007998 4.931336 2.092101 0.000000 15 H 5.936510 5.614526 3.729935 1.798709 0.000000 16 H 4.764110 2.436541 1.798711 3.729939 5.103518 17 S 5.821575 4.701912 3.115692 3.115643 3.835878 18 O 7.041325 5.637392 3.124381 3.124018 4.187096 19 O 5.543969 4.843564 4.280867 4.280384 4.605024 16 17 18 19 16 H 0.000000 17 S 3.835842 0.000000 18 O 4.187634 1.406041 0.000000 19 O 4.605973 1.404180 2.638672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626242 0.6064673 0.5999979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6730844117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117165085016E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230884 0.000005260 -0.000307501 2 6 -0.000230732 -0.000005042 -0.000307297 3 6 -0.000106815 0.000008635 -0.000113291 4 6 0.000035524 -0.000005690 0.000075449 5 6 0.000035448 0.000005672 0.000075386 6 6 -0.000107029 -0.000008564 -0.000113454 7 6 -0.000348631 -0.000008921 -0.000473155 8 6 -0.000348102 0.000009181 -0.000472606 9 1 -0.000009704 0.000000927 -0.000011289 10 1 0.000015472 0.000001293 0.000016791 11 1 0.000015462 -0.000001301 0.000016785 12 1 -0.000009735 -0.000000922 -0.000011310 13 1 -0.000036981 -0.000000993 -0.000048460 14 1 -0.000036931 0.000001022 -0.000048408 15 1 -0.000029805 0.000000801 -0.000042660 16 1 -0.000029872 -0.000000783 -0.000042730 17 16 0.000593220 0.000002865 0.001027191 18 8 0.000034670 -0.000001585 0.000163775 19 8 0.000795426 -0.000001857 0.000616781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027191 RMS 0.000248183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 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 45 Maximum DWI gradient std dev = 0.004844208 at pt 95 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79425 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825847 0.744352 -0.866265 2 6 0 -0.825763 -0.744035 -0.866423 3 6 0 -1.910251 -1.416527 -0.130428 4 6 0 -2.872443 -0.729248 0.514121 5 6 0 -2.872503 0.729040 0.514310 6 6 0 -1.910376 1.416565 -0.130076 7 6 0 0.112110 1.471647 -1.496576 8 6 0 0.112309 -1.471091 -1.496839 9 1 0 -1.896170 -2.506691 -0.136433 10 1 0 -3.674599 -1.229295 1.055395 11 1 0 -3.674693 1.228881 1.055722 12 1 0 -1.896389 2.506732 -0.135805 13 1 0 0.925183 1.045943 -2.068313 14 1 0 0.925365 -1.045181 -2.068446 15 1 0 0.121954 -2.551360 -1.501388 16 1 0 0.121634 2.551917 -1.500898 17 16 0 2.005810 0.000223 0.688411 18 8 0 3.156410 -0.000154 -0.119700 19 8 0 1.651480 -0.000880 2.047178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468810 1.346704 0.000000 5 C 2.468809 2.874981 2.438252 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218341 3.674648 8 C 2.487157 1.343880 2.441475 3.674648 4.218340 9 H 3.499647 2.187605 1.090272 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089255 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499646 3.923287 3.441896 2.129702 13 H 2.145223 2.777476 4.225972 4.923640 4.603562 14 H 2.777483 2.145227 3.454639 4.603566 4.923646 15 H 3.487611 2.137235 2.701339 4.043363 4.877585 16 H 2.137235 3.487610 4.664257 4.877586 4.043365 17 S 3.314970 3.315001 4.244197 4.935571 4.935526 18 O 4.119469 4.119303 5.260920 6.105766 6.105856 19 O 3.896237 3.895906 4.408169 4.831838 4.832069 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942739 0.000000 9 H 3.923287 4.659437 2.637643 0.000000 10 H 3.393877 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 3.454636 1.081293 2.706069 4.930863 6.007682 14 H 4.225979 2.706075 1.081293 3.718837 5.563447 15 H 4.664257 4.023023 1.080322 2.436786 4.764327 16 H 2.701341 1.080321 4.023021 5.614519 5.936631 17 S 4.244108 3.244281 3.244291 4.710672 5.823524 18 O 5.261133 3.650993 3.650579 5.640176 7.039483 19 O 4.408673 4.134753 4.134080 4.861385 5.555155 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563445 3.718838 0.000000 14 H 6.007688 4.930870 2.091124 0.000000 15 H 5.936629 5.614519 3.729232 1.798778 0.000000 16 H 4.764329 2.436789 1.798779 3.729237 5.103278 17 S 5.823455 4.710528 3.140193 3.140141 3.854180 18 O 7.039610 5.640524 3.141622 3.141219 4.198290 19 O 5.555485 4.862191 4.308202 4.307687 4.629980 16 17 18 19 16 H 0.000000 17 S 3.854132 0.000000 18 O 4.198886 1.406031 0.000000 19 O 4.630987 1.404207 2.638214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5533049 0.6048389 0.5970180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3820001372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118265419460E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222411 0.000005234 -0.000294448 2 6 -0.000222254 -0.000005018 -0.000294232 3 6 -0.000103115 0.000008364 -0.000109238 4 6 0.000031877 -0.000005429 0.000067975 5 6 0.000031802 0.000005412 0.000067906 6 6 -0.000103330 -0.000008295 -0.000109406 7 6 -0.000336359 -0.000008461 -0.000452251 8 6 -0.000335807 0.000008708 -0.000451675 9 1 -0.000009298 0.000000892 -0.000010759 10 1 0.000014592 0.000001244 0.000015501 11 1 0.000014583 -0.000001249 0.000015495 12 1 -0.000009330 -0.000000887 -0.000010781 13 1 -0.000035966 -0.000000818 -0.000046413 14 1 -0.000035913 0.000000845 -0.000046357 15 1 -0.000028697 0.000000727 -0.000040579 16 1 -0.000028768 -0.000000710 -0.000040652 17 16 0.000575739 0.000003077 0.000993103 18 8 0.000026820 -0.000001668 0.000154136 19 8 0.000775834 -0.000001967 0.000592675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993103 RMS 0.000239591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 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 45 Maximum DWI gradient std dev = 0.004972788 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03856 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831265 0.744345 -0.873411 2 6 0 -0.831176 -0.744023 -0.873564 3 6 0 -1.912663 -1.416519 -0.133150 4 6 0 -2.871869 -0.729250 0.515843 5 6 0 -2.871930 0.729043 0.516030 6 6 0 -1.912793 1.416559 -0.132802 7 6 0 0.104019 1.471572 -1.507697 8 6 0 0.104231 -1.471010 -1.507945 9 1 0 -1.898834 -2.506681 -0.139561 10 1 0 -3.671639 -1.229288 1.060632 11 1 0 -3.671736 1.228872 1.060958 12 1 0 -1.899062 2.506723 -0.138940 13 1 0 0.915353 1.045499 -2.081601 14 1 0 0.915550 -1.044728 -2.081717 15 1 0 0.113725 -2.551246 -1.513114 16 1 0 0.113385 2.551810 -1.512647 17 16 0 2.011039 0.000253 0.697382 18 8 0 3.157103 -0.000185 -0.117135 19 8 0 1.665593 -0.000918 2.058465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468824 2.874990 2.438250 1.458293 0.000000 6 C 1.473118 2.527199 2.833078 2.438250 1.346702 7 C 1.343851 2.487082 3.781198 4.218322 3.674656 8 C 2.487083 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090269 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184305 11 H 3.470566 3.962761 3.393866 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129696 13 H 2.145016 2.777068 4.225597 4.923363 4.603406 14 H 2.777075 2.145020 3.454552 4.603410 4.923369 15 H 3.487570 2.137269 2.701510 4.043527 4.877690 16 H 2.137269 3.487569 4.664281 4.877691 4.043528 17 S 3.331629 3.331667 4.253523 4.940437 4.940385 18 O 4.127149 4.126966 5.263914 6.105792 6.105892 19 O 3.922450 3.922099 4.428433 4.847547 4.847790 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637681 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659368 5.013404 4.305669 13 H 3.454550 1.081281 2.705515 4.930431 6.007394 14 H 4.225604 2.705522 1.081281 3.718876 5.563338 15 H 4.664281 4.022834 1.080291 2.437013 4.764528 16 H 2.701512 1.080290 4.022833 5.614510 5.936740 17 S 4.253420 3.265560 3.265577 4.719353 5.825509 18 O 5.264148 3.663476 3.663018 5.643184 7.037724 19 O 4.428966 4.162241 4.161526 4.880093 5.566922 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563335 3.718876 0.000000 14 H 6.007401 4.930439 2.090227 0.000000 15 H 5.936739 5.614510 3.728587 1.798841 0.000000 16 H 4.764531 2.437016 1.798843 3.728592 5.103056 17 S 5.825429 4.719186 3.164777 3.164723 3.872498 18 O 7.037864 5.643569 3.158801 3.158355 4.209373 19 O 5.567270 4.880944 4.335665 4.335113 4.654959 16 17 18 19 16 H 0.000000 17 S 3.872436 0.000000 18 O 4.210030 1.406024 0.000000 19 O 4.656029 1.404236 2.637771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441715 0.6031829 0.5940444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0927903455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119326393681E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214552 0.000005176 -0.000282400 2 6 -0.000214390 -0.000004965 -0.000282167 3 6 -0.000099732 0.000008118 -0.000105598 4 6 0.000028712 -0.000005188 0.000061337 5 6 0.000028640 0.000005177 0.000061267 6 6 -0.000099953 -0.000008050 -0.000105770 7 6 -0.000324716 -0.000008079 -0.000432753 8 6 -0.000324135 0.000008313 -0.000432147 9 1 -0.000008934 0.000000862 -0.000010293 10 1 0.000013813 0.000001200 0.000014347 11 1 0.000013803 -0.000001206 0.000014341 12 1 -0.000008965 -0.000000857 -0.000010315 13 1 -0.000034973 -0.000000677 -0.000044461 14 1 -0.000034917 0.000000702 -0.000044405 15 1 -0.000027650 0.000000667 -0.000038658 16 1 -0.000027724 -0.000000651 -0.000038736 17 16 0.000558793 0.000003304 0.000960928 18 8 0.000019568 -0.000001756 0.000145679 19 8 0.000757310 -0.000002089 0.000569804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960928 RMS 0.000231518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005121418 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28288 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836687 0.744337 -0.880513 2 6 0 -0.836593 -0.744010 -0.880661 3 6 0 -1.915087 -1.416510 -0.135878 4 6 0 -2.871342 -0.729253 0.517463 5 6 0 -2.871406 0.729044 0.517648 6 6 0 -1.915222 1.416552 -0.135534 7 6 0 0.095929 1.471503 -1.518730 8 6 0 0.096155 -1.470934 -1.518960 9 1 0 -1.901495 -2.506670 -0.142667 10 1 0 -3.668752 -1.229282 1.065699 11 1 0 -3.668852 1.228864 1.066023 12 1 0 -1.901732 2.506714 -0.142053 13 1 0 0.905487 1.045087 -2.094861 14 1 0 0.905700 -1.044309 -2.094958 15 1 0 0.105510 -2.551140 -1.524695 16 1 0 0.105148 2.551710 -1.524253 17 16 0 2.016290 0.000286 0.706375 18 8 0 3.157699 -0.000220 -0.114645 19 8 0 1.679865 -0.000960 2.069747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.874999 2.438246 1.458297 0.000000 6 C 1.473127 2.527189 2.833061 2.438247 1.346700 7 C 1.343824 2.487012 3.781148 4.218306 3.674664 8 C 2.487013 1.343824 2.441511 3.674664 4.218305 9 H 3.499611 2.187606 1.090266 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184300 11 H 3.470580 3.962764 3.393856 2.184299 1.089245 12 H 2.187605 3.499610 3.923251 3.441887 2.129691 13 H 2.144822 2.776688 4.225247 4.923105 4.603261 14 H 2.776696 2.144827 3.454470 4.603265 4.923111 15 H 3.487531 2.137301 2.701669 4.043678 4.877787 16 H 2.137301 3.487530 4.664301 4.877788 4.043680 17 S 3.348328 3.348373 4.262912 4.945388 4.945329 18 O 4.134736 4.134534 5.266828 6.105767 6.105877 19 O 3.948738 3.948366 4.448847 4.863485 4.863742 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637715 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305311 4.305658 2.458146 12 H 1.090265 2.637716 4.659303 5.013384 4.305658 13 H 3.454468 1.081269 2.705003 4.930029 6.007126 14 H 4.225255 2.705010 1.081270 3.718909 5.563234 15 H 4.664301 4.022659 1.080262 2.437222 4.764715 16 H 2.701670 1.080260 4.022658 5.614500 5.936841 17 S 4.262793 3.286846 3.286871 4.728080 5.827577 18 O 5.267087 3.675848 3.675343 5.646106 7.035925 19 O 4.449411 4.189769 4.189007 4.898928 5.578943 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563231 3.718909 0.000000 14 H 6.007132 4.930037 2.089396 0.000000 15 H 5.936839 5.614499 3.727989 1.798900 0.000000 16 H 4.764717 2.437225 1.798902 3.727994 5.102850 17 S 5.827486 4.727886 3.189422 3.189365 3.890826 18 O 7.036080 5.646531 3.175906 3.175414 4.220342 19 O 5.579311 4.899829 4.363237 4.362645 4.679960 16 17 18 19 16 H 0.000000 17 S 3.890749 0.000000 18 O 4.221068 1.406019 0.000000 19 O 4.681100 1.404267 2.637340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352233 0.6015002 0.5910782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8055365050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120350282289E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207128 0.000005122 -0.000271110 2 6 -0.000206960 -0.000004915 -0.000270869 3 6 -0.000096602 0.000007894 -0.000102256 4 6 0.000025958 -0.000004995 0.000055376 5 6 0.000025884 0.000004987 0.000055304 6 6 -0.000096826 -0.000007829 -0.000102440 7 6 -0.000313540 -0.000007769 -0.000414358 8 6 -0.000312929 0.000007991 -0.000413718 9 1 -0.000008604 0.000000835 -0.000009883 10 1 0.000013113 0.000001160 0.000013298 11 1 0.000013105 -0.000001165 0.000013293 12 1 -0.000008637 -0.000000830 -0.000009906 13 1 -0.000033987 -0.000000560 -0.000042584 14 1 -0.000033927 0.000000584 -0.000042521 15 1 -0.000026646 0.000000619 -0.000036870 16 1 -0.000026722 -0.000000604 -0.000036949 17 16 0.000542170 0.000003538 0.000930214 18 8 0.000012748 -0.000001849 0.000138116 19 8 0.000739527 -0.000002214 0.000547864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930214 RMS 0.000223836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005293508 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52719 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842114 0.744328 -0.887575 2 6 0 -0.842014 -0.743997 -0.887717 3 6 0 -1.917522 -1.416500 -0.138614 4 6 0 -2.870860 -0.729255 0.518986 5 6 0 -2.870926 0.729046 0.519169 6 6 0 -1.917664 1.416544 -0.138276 7 6 0 0.087842 1.471439 -1.529674 8 6 0 0.088084 -1.470863 -1.529886 9 1 0 -1.904157 -2.506658 -0.145759 10 1 0 -3.665930 -1.229277 1.070606 11 1 0 -3.666034 1.228856 1.070928 12 1 0 -1.904403 2.506704 -0.145154 13 1 0 0.895593 1.044704 -2.108081 14 1 0 0.895824 -1.043918 -2.108156 15 1 0 0.097312 -2.551040 -1.536138 16 1 0 0.096925 2.551617 -1.535723 17 16 0 2.021559 0.000323 0.715386 18 8 0 3.158196 -0.000258 -0.112225 19 8 0 1.694296 -0.001006 2.081020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468854 2.875008 2.438242 1.458301 0.000000 6 C 1.473136 2.527177 2.833044 2.438243 1.346699 7 C 1.343800 2.486946 3.781101 4.218291 3.674672 8 C 2.486946 1.343800 2.441526 3.674671 4.218290 9 H 3.499591 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470595 2.134056 1.089240 2.184294 11 H 3.470594 3.962767 3.393846 2.184294 1.089240 12 H 2.187605 3.499590 3.923231 3.441882 2.129685 13 H 2.144641 2.776332 4.224919 4.922863 4.603124 14 H 2.776341 2.144646 3.454393 4.603129 4.922870 15 H 3.487492 2.137331 2.701816 4.043820 4.877877 16 H 2.137331 3.487491 4.664318 4.877879 4.043821 17 S 3.365063 3.365116 4.272361 4.950417 4.950349 18 O 4.142228 4.142006 5.269663 6.105684 6.105805 19 O 3.975104 3.974708 4.469410 4.879646 4.879918 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781100 2.942301 0.000000 9 H 3.923232 4.659241 2.637746 0.000000 10 H 3.393847 5.305292 4.573133 2.493009 0.000000 11 H 2.134057 4.573134 5.305291 4.305647 2.458133 12 H 1.090262 2.637747 4.659241 5.013362 4.305647 13 H 3.454390 1.081259 2.704525 4.929653 6.006874 14 H 4.224928 2.704532 1.081259 3.718938 5.563137 15 H 4.664318 4.022495 1.080234 2.437417 4.764889 16 H 2.701818 1.080233 4.022493 5.614488 5.936935 17 S 4.272224 3.308132 3.308165 4.736852 5.829720 18 O 5.269948 3.688106 3.687550 5.648945 7.034079 19 O 4.470008 4.217332 4.216519 4.917896 5.591208 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563133 3.718939 0.000000 14 H 6.006881 4.929662 2.088622 0.000000 15 H 5.936933 5.614487 3.727431 1.798956 0.000000 16 H 4.764891 2.437420 1.798958 3.727437 5.102656 17 S 5.829615 4.736629 3.214109 3.214049 3.909161 18 O 7.034250 5.649412 3.192923 3.192380 4.231197 19 O 5.591598 4.918850 4.390900 4.390264 4.704983 16 17 18 19 16 H 0.000000 17 S 3.909067 0.000000 18 O 4.231996 1.406017 0.000000 19 O 4.706198 1.404300 2.636916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264594 0.5997919 0.5881205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5203160013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121338768210E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200017 0.000005063 -0.000260404 2 6 -0.000199847 -0.000004857 -0.000260162 3 6 -0.000093638 0.000007688 -0.000099120 4 6 0.000023524 -0.000004836 0.000049953 5 6 0.000023449 0.000004830 0.000049876 6 6 -0.000093859 -0.000007624 -0.000099310 7 6 -0.000302670 -0.000007502 -0.000396788 8 6 -0.000302018 0.000007709 -0.000396099 9 1 -0.000008305 0.000000811 -0.000009516 10 1 0.000012476 0.000001124 0.000012331 11 1 0.000012466 -0.000001130 0.000012325 12 1 -0.000008339 -0.000000807 -0.000009543 13 1 -0.000032998 -0.000000462 -0.000040766 14 1 -0.000032937 0.000000487 -0.000040705 15 1 -0.000025666 0.000000581 -0.000035176 16 1 -0.000025754 -0.000000566 -0.000035267 17 16 0.000525716 0.000003792 0.000900579 18 8 0.000006211 -0.000001951 0.000131208 19 8 0.000722208 -0.000002349 0.000526585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900579 RMS 0.000216434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005493314 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77150 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847545 0.744319 -0.894599 2 6 0 -0.847439 -0.743984 -0.894734 3 6 0 -1.919971 -1.416490 -0.141363 4 6 0 -2.870419 -0.729257 0.520417 5 6 0 -2.870488 0.729047 0.520599 6 6 0 -1.920119 1.416536 -0.141030 7 6 0 0.079762 1.471377 -1.540529 8 6 0 0.080021 -1.470795 -1.540721 9 1 0 -1.906823 -2.506645 -0.148845 10 1 0 -3.663169 -1.229271 1.075364 11 1 0 -3.663275 1.228848 1.075684 12 1 0 -1.907080 2.506693 -0.148248 13 1 0 0.885681 1.044344 -2.121249 14 1 0 0.885931 -1.043550 -2.121301 15 1 0 0.089133 -2.550944 -1.547448 16 1 0 0.088720 2.551528 -1.547063 17 16 0 2.026842 0.000364 0.724415 18 8 0 3.158590 -0.000300 -0.109871 19 8 0 1.708885 -0.001056 2.092282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875016 2.468870 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438239 1.346698 7 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486882 1.343777 2.441541 3.674679 4.218275 9 H 3.499570 2.187606 1.090261 2.129681 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393836 2.184288 1.089235 12 H 2.187605 3.499569 3.923211 3.441876 2.129680 13 H 2.144471 2.775997 4.224611 4.922636 4.602996 14 H 2.776007 2.144476 3.454320 4.603001 4.922643 15 H 3.487454 2.137360 2.701955 4.043953 4.877962 16 H 2.137359 3.487452 4.664332 4.877963 4.043955 17 S 3.381830 3.381891 4.281866 4.955515 4.955437 18 O 4.149623 4.149379 5.272415 6.105537 6.105670 19 O 4.001546 4.001125 4.490124 4.896025 4.896314 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781054 2.942172 0.000000 9 H 3.923212 4.659181 2.637775 0.000000 10 H 3.393837 5.305273 4.573150 2.493015 0.000000 11 H 2.134060 4.573151 5.305272 4.305637 2.458119 12 H 1.090259 2.637776 4.659180 5.013339 4.305637 13 H 3.454317 1.081249 2.704075 4.929298 6.006637 14 H 4.224620 2.704083 1.081249 3.718965 5.563044 15 H 4.664332 4.022338 1.080209 2.437599 4.765052 16 H 2.701956 1.080207 4.022336 5.614474 5.937022 17 S 4.281709 3.329410 3.329453 4.745671 5.831928 18 O 5.272729 3.700243 3.699631 5.651698 7.032178 19 O 4.490759 4.244929 4.244059 4.937000 5.603712 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563041 3.718966 0.000000 14 H 6.006645 4.929308 2.087895 0.000000 15 H 5.937020 5.614474 3.726907 1.799008 0.000000 16 H 4.765055 2.437603 1.799010 3.726913 5.102471 17 S 5.831809 4.745416 3.238819 3.238755 3.927499 18 O 7.032367 5.652211 3.209835 3.209237 4.241931 19 O 5.604127 4.938014 4.418639 4.417955 4.730027 16 17 18 19 16 H 0.000000 17 S 3.927386 0.000000 18 O 4.242811 1.406017 0.000000 19 O 4.731327 1.404336 2.636498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178791 0.5980590 0.5851724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2372021420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122293041954E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193086 0.000005003 -0.000250091 2 6 -0.000192902 -0.000004799 -0.000249805 3 6 -0.000090812 0.000007494 -0.000096183 4 6 0.000021351 -0.000004688 0.000044968 5 6 0.000021273 0.000004684 0.000044887 6 6 -0.000091053 -0.000007432 -0.000096382 7 6 -0.000291985 -0.000007272 -0.000379838 8 6 -0.000291306 0.000007467 -0.000379129 9 1 -0.000008020 0.000000790 -0.000009170 10 1 0.000011885 0.000001093 0.000011433 11 1 0.000011877 -0.000001096 0.000011426 12 1 -0.000008054 -0.000000785 -0.000009197 13 1 -0.000031996 -0.000000382 -0.000038988 14 1 -0.000031928 0.000000403 -0.000038921 15 1 -0.000024715 0.000000548 -0.000033564 16 1 -0.000024798 -0.000000536 -0.000033654 17 16 0.000509296 0.000004057 0.000871706 18 8 -0.000000174 -0.000002060 0.000124794 19 8 0.000705146 -0.000002490 0.000505707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871706 RMS 0.000209223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005719365 at pt 95 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01582 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852979 0.744309 -0.901586 2 6 0 -0.852867 -0.743970 -0.901714 3 6 0 -1.922433 -1.416479 -0.144126 4 6 0 -2.870016 -0.729258 0.521761 5 6 0 -2.870088 0.729048 0.521940 6 6 0 -1.922588 1.416527 -0.143799 7 6 0 0.071692 1.471318 -1.551295 8 6 0 0.071970 -1.470729 -1.551466 9 1 0 -1.909496 -2.506633 -0.151930 10 1 0 -3.660463 -1.229266 1.079979 11 1 0 -3.660573 1.228840 1.080297 12 1 0 -1.909764 2.506683 -0.151343 13 1 0 0.875760 1.044005 -2.134353 14 1 0 0.876031 -1.043203 -2.134380 15 1 0 0.080976 -2.550852 -1.558628 16 1 0 0.080535 2.551442 -1.558276 17 16 0 2.032135 0.000409 0.733461 18 8 0 3.158875 -0.000346 -0.107580 19 8 0 1.723636 -0.001112 2.103532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473154 0.000000 4 C 2.875023 2.468884 1.346697 0.000000 5 C 2.468883 2.875022 2.438233 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486818 3.781010 4.218263 3.674688 8 C 2.486819 1.343756 2.441555 3.674688 4.218262 9 H 3.499548 2.187606 1.090258 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393826 2.184283 1.089230 12 H 2.187605 3.499547 3.923189 3.441869 2.129675 13 H 2.144311 2.775681 4.224319 4.922422 4.602876 14 H 2.775691 2.144317 3.454251 4.602881 4.922430 15 H 3.487415 2.137387 2.702086 4.044079 4.878041 16 H 2.137386 3.487414 4.664344 4.878043 4.044081 17 S 3.398624 3.398696 4.291427 4.960677 4.960589 18 O 4.156914 4.156646 5.275080 6.105319 6.105465 19 O 4.028067 4.027618 4.510992 4.912620 4.912928 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637803 0.000000 10 H 3.393828 5.305256 4.573167 2.493021 0.000000 11 H 2.134064 4.573169 5.305254 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013315 4.305626 13 H 3.454248 1.081240 2.703649 4.928963 6.006414 14 H 4.224329 2.703658 1.081241 3.718991 5.562958 15 H 4.664344 4.022188 1.080184 2.437772 4.765207 16 H 2.702088 1.080183 4.022186 5.614459 5.937104 17 S 4.291247 3.350675 3.350729 4.754538 5.834196 18 O 5.275425 3.712251 3.711579 5.654364 7.030215 19 O 4.511667 4.272555 4.271625 4.956247 5.616453 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562954 3.718992 0.000000 14 H 6.006422 4.928973 2.087208 0.000000 15 H 5.937102 5.614459 3.726410 1.799057 0.000000 16 H 4.765210 2.437776 1.799060 3.726417 5.102294 17 S 5.834060 4.754245 3.263534 3.263467 3.945836 18 O 7.030421 5.654928 3.226622 3.225965 4.252539 19 O 5.616893 4.957326 4.446440 4.445704 4.755094 16 17 18 19 16 H 0.000000 17 S 3.945702 0.000000 18 O 4.253506 1.406021 0.000000 19 O 4.756484 1.404375 2.636082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094816 0.5963025 0.5822348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9562691475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123213894879E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186285 0.000004906 -0.000240057 2 6 -0.000186099 -0.000004707 -0.000239771 3 6 -0.000088044 0.000007303 -0.000093308 4 6 0.000019349 -0.000004535 0.000040319 5 6 0.000019273 0.000004536 0.000040235 6 6 -0.000088288 -0.000007243 -0.000093522 7 6 -0.000281354 -0.000007052 -0.000363314 8 6 -0.000280639 0.000007237 -0.000362562 9 1 -0.000007751 0.000000770 -0.000008857 10 1 0.000011331 0.000001064 0.000010584 11 1 0.000011322 -0.000001067 0.000010577 12 1 -0.000007787 -0.000000765 -0.000008884 13 1 -0.000030971 -0.000000312 -0.000037244 14 1 -0.000030900 0.000000332 -0.000037174 15 1 -0.000023775 0.000000521 -0.000032015 16 1 -0.000023864 -0.000000509 -0.000032110 17 16 0.000492806 0.000004328 0.000843293 18 8 -0.000006451 -0.000002166 0.000118677 19 8 0.000688127 -0.000002639 0.000485134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843293 RMS 0.000202128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005963524 at pt 95 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.26013 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858416 0.744300 -0.908537 2 6 0 -0.858297 -0.743955 -0.908657 3 6 0 -1.924910 -1.416469 -0.146906 4 6 0 -2.869651 -0.729259 0.523018 5 6 0 -2.869725 0.729049 0.523195 6 6 0 -1.925071 1.416519 -0.146586 7 6 0 0.063636 1.471261 -1.561970 8 6 0 0.063935 -1.470665 -1.562117 9 1 0 -1.912178 -2.506620 -0.155020 10 1 0 -3.657812 -1.229261 1.084454 11 1 0 -3.657925 1.228833 1.084770 12 1 0 -1.912458 2.506672 -0.154444 13 1 0 0.865839 1.043682 -2.147384 14 1 0 0.866133 -1.042873 -2.147383 15 1 0 0.072845 -2.550763 -1.569681 16 1 0 0.072374 2.551360 -1.569365 17 16 0 2.037434 0.000459 0.742524 18 8 0 3.159046 -0.000395 -0.105355 19 8 0 1.738552 -0.001173 2.114767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468897 2.875028 2.438228 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346697 7 C 1.343736 2.486757 3.780966 4.218251 3.674697 8 C 2.486758 1.343736 2.441570 3.674697 4.218249 9 H 3.499525 2.187606 1.090255 2.129672 3.441863 10 H 3.962773 3.470634 2.134067 1.089224 2.184278 11 H 3.470634 3.962773 3.393816 2.184277 1.089225 12 H 2.187605 3.499524 3.923168 3.441863 2.129671 13 H 2.144161 2.775380 4.224042 4.922220 4.602762 14 H 2.775390 2.144166 3.454186 4.602768 4.922228 15 H 3.487377 2.137412 2.702210 4.044200 4.878116 16 H 2.137412 3.487375 4.664354 4.878118 4.044202 17 S 3.415443 3.415525 4.301040 4.965900 4.965799 18 O 4.164093 4.163799 5.277652 6.105022 6.105182 19 O 4.054668 4.054188 4.532017 4.929433 4.929761 6 7 8 9 10 6 C 0.000000 7 C 2.441571 0.000000 8 C 3.780966 2.941926 0.000000 9 H 3.923169 4.659065 2.637830 0.000000 10 H 3.393818 5.305238 4.573184 2.493027 0.000000 11 H 2.134068 4.573185 5.305237 4.305615 2.458094 12 H 1.090254 2.637831 4.659064 5.013292 4.305615 13 H 3.454183 1.081232 2.703244 4.928644 6.006202 14 H 4.224052 2.703253 1.081232 3.719015 5.562876 15 H 4.664354 4.022042 1.080161 2.437936 4.765355 16 H 2.702212 1.080159 4.022040 5.614443 5.937182 17 S 4.300836 3.371918 3.371984 4.763451 5.836519 18 O 5.278030 3.724119 3.723381 5.656938 7.028180 19 O 4.532737 4.300209 4.299212 4.975643 5.629430 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562872 3.719016 0.000000 14 H 6.006210 4.928655 2.086555 0.000000 15 H 5.937180 5.614443 3.725938 1.799104 0.000000 16 H 4.765358 2.437941 1.799107 3.725945 5.102123 17 S 5.836365 4.763119 3.288239 3.288169 3.964170 18 O 7.028407 5.657557 3.243266 3.242544 4.263011 19 O 5.629900 4.976793 4.474291 4.473497 4.780183 16 17 18 19 16 H 0.000000 17 S 3.964011 0.000000 18 O 4.264074 1.406028 0.000000 19 O 4.781673 1.404416 2.635669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012665 0.5945230 0.5793087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6775872248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124101804621E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179511 0.000004844 -0.000230216 2 6 -0.000179312 -0.000004641 -0.000229912 3 6 -0.000085332 0.000007123 -0.000090490 4 6 0.000017491 -0.000004428 0.000035933 5 6 0.000017413 0.000004434 0.000035841 6 6 -0.000085579 -0.000007067 -0.000090718 7 6 -0.000270733 -0.000006856 -0.000347080 8 6 -0.000269980 0.000007024 -0.000346289 9 1 -0.000007495 0.000000750 -0.000008553 10 1 0.000010799 0.000001034 0.000009776 11 1 0.000010789 -0.000001038 0.000009769 12 1 -0.000007530 -0.000000747 -0.000008582 13 1 -0.000029922 -0.000000251 -0.000035521 14 1 -0.000029846 0.000000272 -0.000035447 15 1 -0.000022832 0.000000499 -0.000030504 16 1 -0.000022927 -0.000000489 -0.000030604 17 16 0.000476201 0.000004628 0.000815165 18 8 -0.000012719 -0.000002288 0.000112756 19 8 0.000671025 -0.000002803 0.000464676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815165 RMS 0.000195096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006244741 at pt 95 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50444 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863853 0.744289 -0.915452 2 6 0 -0.863726 -0.743941 -0.915563 3 6 0 -1.927402 -1.416458 -0.149705 4 6 0 -2.869323 -0.729260 0.524190 5 6 0 -2.869400 0.729050 0.524364 6 6 0 -1.927571 1.416510 -0.149392 7 6 0 0.055599 1.471205 -1.572552 8 6 0 0.055920 -1.470602 -1.572673 9 1 0 -1.914871 -2.506607 -0.158119 10 1 0 -3.655215 -1.229255 1.088793 11 1 0 -3.655332 1.228825 1.089106 12 1 0 -1.915164 2.506661 -0.157554 13 1 0 0.855928 1.043374 -2.160328 14 1 0 0.856246 -1.042558 -2.160297 15 1 0 0.064744 -2.550677 -1.580609 16 1 0 0.064239 2.551280 -1.580332 17 16 0 2.042738 0.000515 0.751606 18 8 0 3.159093 -0.000450 -0.103199 19 8 0 1.753639 -0.001241 2.125987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875035 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438223 1.458309 0.000000 6 C 1.473168 2.527119 2.832968 2.438224 1.346697 7 C 1.343718 2.486697 3.780923 4.218239 3.674707 8 C 2.486697 1.343718 2.441584 3.674706 4.218237 9 H 3.499502 2.187606 1.090253 2.129668 3.441857 10 H 3.962774 3.470646 2.134071 1.089219 2.184272 11 H 3.470646 3.962773 3.393806 2.184271 1.089219 12 H 2.187605 3.499501 3.923146 3.441857 2.129667 13 H 2.144018 2.775093 4.223778 4.922028 4.602655 14 H 2.775104 2.144024 3.454125 4.602661 4.922036 15 H 3.487338 2.137437 2.702329 4.044315 4.878188 16 H 2.137436 3.487336 4.664361 4.878190 4.044317 17 S 3.432280 3.432375 4.310706 4.971180 4.971066 18 O 4.171150 4.170827 5.280121 6.104636 6.104813 19 O 4.081351 4.080837 4.553205 4.946468 4.946818 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923147 4.659008 2.637856 0.000000 10 H 3.393808 5.305222 4.573201 2.493033 0.000000 11 H 2.134072 4.573203 5.305220 4.305604 2.458081 12 H 1.090252 2.637858 4.659007 5.013268 4.305604 13 H 3.454122 1.081224 2.702855 4.928339 6.006000 14 H 4.223789 2.702865 1.081225 3.719039 5.562798 15 H 4.664362 4.021900 1.080140 2.438093 4.765496 16 H 2.702331 1.080138 4.021897 5.614426 5.937256 17 S 4.310475 3.393134 3.393214 4.772413 5.838895 18 O 5.280536 3.735833 3.735022 5.659413 7.026067 19 O 4.553974 4.327890 4.326818 4.995194 5.642650 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562794 3.719040 0.000000 14 H 6.006009 4.928351 2.085932 0.000000 15 H 5.937254 5.614426 3.725486 1.799149 0.000000 16 H 4.765500 2.438098 1.799152 3.725493 5.101956 17 S 5.838720 4.772035 3.312918 3.312845 3.982494 18 O 7.026315 5.660092 3.259742 3.258949 4.273335 19 O 5.643151 4.996423 4.502178 4.501321 4.805293 16 17 18 19 16 H 0.000000 17 S 3.982309 0.000000 18 O 4.274502 1.406038 0.000000 19 O 4.806894 1.404460 2.635256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932340 0.5927213 0.5763949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4012282497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124957012870E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.08D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172731 0.000004739 -0.000220457 2 6 -0.000172535 -0.000004544 -0.000220144 3 6 -0.000082624 0.000006948 -0.000087703 4 6 0.000015713 -0.000004308 0.000031764 5 6 0.000015631 0.000004316 0.000031664 6 6 -0.000082878 -0.000006890 -0.000087933 7 6 -0.000260040 -0.000006647 -0.000331042 8 6 -0.000259236 0.000006806 -0.000330198 9 1 -0.000007243 0.000000731 -0.000008264 10 1 0.000010280 0.000001008 0.000008997 11 1 0.000010271 -0.000001011 0.000008988 12 1 -0.000007281 -0.000000728 -0.000008295 13 1 -0.000028840 -0.000000201 -0.000033811 14 1 -0.000028760 0.000000219 -0.000033733 15 1 -0.000021895 0.000000480 -0.000029032 16 1 -0.000021999 -0.000000468 -0.000029140 17 16 0.000459456 0.000004931 0.000787154 18 8 -0.000019023 -0.000002411 0.000106953 19 8 0.000653732 -0.000002970 0.000444233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787154 RMS 0.000188087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006555163 at pt 143 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74876 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869289 0.744279 -0.922329 2 6 0 -0.869154 -0.743926 -0.922431 3 6 0 -1.929910 -1.416447 -0.152525 4 6 0 -2.869034 -0.729260 0.525275 5 6 0 -2.869114 0.729050 0.525446 6 6 0 -1.930087 1.416502 -0.152220 7 6 0 0.047584 1.471149 -1.583038 8 6 0 0.047929 -1.470540 -1.583129 9 1 0 -1.917578 -2.506594 -0.161230 10 1 0 -3.652675 -1.229250 1.092992 11 1 0 -3.652796 1.228818 1.093303 12 1 0 -1.917884 2.506650 -0.160677 13 1 0 0.846035 1.043079 -2.173175 14 1 0 0.846382 -1.042255 -2.173111 15 1 0 0.056676 -2.550592 -1.591410 16 1 0 0.056134 2.551201 -1.591176 17 16 0 2.048043 0.000577 0.760706 18 8 0 3.159006 -0.000509 -0.101115 19 8 0 1.768903 -0.001315 2.137192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527104 1.473175 0.000000 4 C 2.875039 2.468924 1.346696 0.000000 5 C 2.468923 2.875038 2.438218 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486637 3.780881 4.218227 3.674717 8 C 2.486638 1.343701 2.441598 3.674716 4.218225 9 H 3.499479 2.187606 1.090251 2.129664 3.441850 10 H 3.962774 3.470658 2.134075 1.089214 2.184266 11 H 3.470657 3.962773 3.393796 2.184265 1.089214 12 H 2.187605 3.499477 3.923124 3.441850 2.129663 13 H 2.143883 2.774819 4.223525 4.921845 4.602554 14 H 2.774831 2.143890 3.454068 4.602560 4.921853 15 H 3.487299 2.137461 2.702443 4.044426 4.878256 16 H 2.137460 3.487297 4.664368 4.878258 4.044428 17 S 3.449134 3.449242 4.320423 4.976518 4.976389 18 O 4.178070 4.177716 5.282480 6.104155 6.104348 19 O 4.108118 4.107568 4.574563 4.963732 4.964107 6 7 8 9 10 6 C 0.000000 7 C 2.441600 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637882 0.000000 10 H 3.393798 5.305206 4.573218 2.493039 0.000000 11 H 2.134076 4.573220 5.305204 4.305594 2.458069 12 H 1.090249 2.637884 4.658951 5.013243 4.305594 13 H 3.454064 1.081217 2.702481 4.928048 6.005808 14 H 4.223537 2.702492 1.081218 3.719062 5.562725 15 H 4.664368 4.021760 1.080119 2.438243 4.765632 16 H 2.702446 1.080117 4.021758 5.614408 5.937326 17 S 4.320161 3.414315 3.414410 4.781424 5.841325 18 O 5.282935 3.747376 3.746486 5.661782 7.023867 19 O 4.575384 4.355594 4.354441 5.014908 5.656120 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562721 3.719064 0.000000 14 H 6.005817 4.928060 2.085334 0.000000 15 H 5.937324 5.614408 3.725051 1.799192 0.000000 16 H 4.765636 2.438249 1.799195 3.725060 5.101793 17 S 5.841127 4.780996 3.337557 3.337479 4.000806 18 O 7.024140 5.662527 3.276026 3.275154 4.283498 19 O 5.656656 5.016222 4.530089 4.529162 4.830425 16 17 18 19 16 H 0.000000 17 S 4.000592 0.000000 18 O 4.284779 1.406050 0.000000 19 O 4.832148 1.404506 2.634844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853843 0.5908978 0.5734943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1272656246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125779594672E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165894 0.000004651 -0.000210747 2 6 -0.000165682 -0.000004451 -0.000210402 3 6 -0.000079934 0.000006766 -0.000084926 4 6 0.000013987 -0.000004195 0.000027767 5 6 0.000013908 0.000004207 0.000027667 6 6 -0.000080200 -0.000006711 -0.000085173 7 6 -0.000249253 -0.000006444 -0.000315130 8 6 -0.000248405 0.000006589 -0.000314244 9 1 -0.000006992 0.000000713 -0.000007974 10 1 0.000009767 0.000000981 0.000008245 11 1 0.000009758 -0.000000983 0.000008236 12 1 -0.000007030 -0.000000710 -0.000008006 13 1 -0.000027729 -0.000000155 -0.000032113 14 1 -0.000027643 0.000000171 -0.000032031 15 1 -0.000020949 0.000000460 -0.000027573 16 1 -0.000021055 -0.000000451 -0.000027687 17 16 0.000442547 0.000005249 0.000759132 18 8 -0.000025387 -0.000002540 0.000101234 19 8 0.000636186 -0.000003147 0.000423724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759132 RMS 0.000181074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006906302 at pt 143 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99307 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874722 0.744268 -0.929167 2 6 0 -0.874578 -0.743910 -0.929259 3 6 0 -1.932435 -1.416437 -0.155367 4 6 0 -2.868785 -0.729261 0.526272 5 6 0 -2.868868 0.729050 0.526441 6 6 0 -1.932621 1.416493 -0.155071 7 6 0 0.039597 1.471094 -1.593422 8 6 0 0.039969 -1.470479 -1.593481 9 1 0 -1.920299 -2.506580 -0.164356 10 1 0 -3.650196 -1.229245 1.097051 11 1 0 -3.650320 1.228811 1.097359 12 1 0 -1.920620 2.506639 -0.163817 13 1 0 0.836172 1.042795 -2.185914 14 1 0 0.836549 -1.041964 -2.185812 15 1 0 0.048647 -2.550509 -1.602083 16 1 0 0.048063 2.551125 -1.601897 17 16 0 2.053347 0.000645 0.769825 18 8 0 3.158774 -0.000575 -0.099109 19 8 0 1.784353 -0.001397 2.148380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875044 2.468936 1.346697 0.000000 5 C 2.468936 2.875042 2.438213 1.458311 0.000000 6 C 1.473181 2.527086 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780840 4.218216 3.674727 8 C 2.486579 1.343685 2.441613 3.674725 4.218214 9 H 3.499455 2.187605 1.090248 2.129661 3.441844 10 H 3.962773 3.470668 2.134079 1.089209 2.184260 11 H 3.470668 3.962772 3.393787 2.184258 1.089209 12 H 2.187604 3.499453 3.923102 3.441843 2.129660 13 H 2.143755 2.774555 4.223283 4.921670 4.602458 14 H 2.774568 2.143762 3.454014 4.602465 4.921679 15 H 3.487260 2.137484 2.702553 4.044533 4.878321 16 H 2.137482 3.487258 4.664372 4.878323 4.044535 17 S 3.465998 3.466121 4.330192 4.981913 4.981768 18 O 4.184839 4.184450 5.284718 6.103568 6.103780 19 O 4.134972 4.134380 4.596097 4.981236 4.981637 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923104 4.658897 2.637908 0.000000 10 H 3.393789 5.305191 4.573235 2.493045 0.000000 11 H 2.134080 4.573237 5.305189 4.305583 2.458056 12 H 1.090247 2.637910 4.658896 5.013219 4.305583 13 H 3.454010 1.081211 2.702121 4.927767 6.005623 14 H 4.223295 2.702133 1.081213 3.719086 5.562656 15 H 4.664373 4.021623 1.080100 2.438388 4.765763 16 H 2.702556 1.080097 4.021621 5.614389 5.937393 17 S 4.329896 3.435454 3.435566 4.790484 5.843809 18 O 5.285217 3.758729 3.757753 5.664036 7.021574 19 O 4.596976 4.383319 4.382077 5.034793 5.669852 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562651 3.719087 0.000000 14 H 6.005633 4.927781 2.084758 0.000000 15 H 5.937391 5.614389 3.724632 1.799233 0.000000 16 H 4.765768 2.438394 1.799236 3.724641 5.101634 17 S 5.843586 4.790000 3.362140 3.362056 4.019100 18 O 7.021873 5.664852 3.292090 3.291132 4.293482 19 O 5.670426 5.036201 4.558013 4.557009 4.855577 16 17 18 19 16 H 0.000000 17 S 4.018853 0.000000 18 O 4.294888 1.406065 0.000000 19 O 4.857433 1.404555 2.634434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777184 0.5890532 0.5706076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8557745327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126569519365E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158992 0.000004544 -0.000201045 2 6 -0.000158771 -0.000004344 -0.000200679 3 6 -0.000077225 0.000006582 -0.000082122 4 6 0.000012278 -0.000004082 0.000023916 5 6 0.000012197 0.000004098 0.000023808 6 6 -0.000077501 -0.000006529 -0.000082382 7 6 -0.000238338 -0.000006231 -0.000299291 8 6 -0.000237441 0.000006364 -0.000298354 9 1 -0.000006744 0.000000694 -0.000007690 10 1 0.000009253 0.000000953 0.000007512 11 1 0.000009245 -0.000000954 0.000007503 12 1 -0.000006783 -0.000000691 -0.000007723 13 1 -0.000026587 -0.000000113 -0.000030425 14 1 -0.000026496 0.000000129 -0.000030338 15 1 -0.000019998 0.000000442 -0.000026137 16 1 -0.000020110 -0.000000435 -0.000026256 17 16 0.000425508 0.000005576 0.000731047 18 8 -0.000031828 -0.000002673 0.000095561 19 8 0.000618333 -0.000003331 0.000403095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731047 RMS 0.000174042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007304017 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23738 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880149 0.744257 -0.935964 2 6 0 -0.879995 -0.743895 -0.936045 3 6 0 -1.934978 -1.416426 -0.158233 4 6 0 -2.868579 -0.729261 0.527178 5 6 0 -2.868666 0.729050 0.527343 6 6 0 -1.935174 1.416484 -0.157946 7 6 0 0.031643 1.471041 -1.603701 8 6 0 0.032045 -1.470418 -1.603724 9 1 0 -1.923037 -2.506567 -0.167500 10 1 0 -3.647781 -1.229240 1.100965 11 1 0 -3.647910 1.228804 1.101269 12 1 0 -1.923373 2.506628 -0.166976 13 1 0 0.826347 1.042521 -2.198531 14 1 0 0.826759 -1.041683 -2.198389 15 1 0 0.040660 -2.550428 -1.612626 16 1 0 0.040032 2.551050 -1.612492 17 16 0 2.058649 0.000721 0.778966 18 8 0 3.158383 -0.000647 -0.097190 19 8 0 1.799998 -0.001488 2.159550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875047 2.468948 1.346697 0.000000 5 C 2.468947 2.875046 2.438207 1.458311 0.000000 6 C 1.473187 2.527069 2.832910 2.438209 1.346698 7 C 1.343671 2.486521 3.780799 4.218206 3.674737 8 C 2.486521 1.343670 2.441627 3.674736 4.218203 9 H 3.499430 2.187605 1.090246 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184253 11 H 3.470678 3.962770 3.393777 2.184252 1.089204 12 H 2.187604 3.499429 3.923080 3.441837 2.129657 13 H 2.143633 2.774302 4.223050 4.921502 4.602367 14 H 2.774316 2.143641 3.453963 4.602374 4.921512 15 H 3.487221 2.137506 2.702659 4.044636 4.878384 16 H 2.137504 3.487218 4.664376 4.878386 4.044639 17 S 3.482867 3.483007 4.340012 4.987369 4.987205 18 O 4.191439 4.191013 5.286822 6.102867 6.103099 19 O 4.161914 4.161278 4.617815 4.998991 4.999421 6 7 8 9 10 6 C 0.000000 7 C 2.441629 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923082 4.658842 2.637933 0.000000 10 H 3.393779 5.305176 4.573252 2.493052 0.000000 11 H 2.134083 4.573254 5.305173 4.305573 2.458044 12 H 1.090244 2.637936 4.658841 5.013195 4.305573 13 H 3.453959 1.081206 2.701772 4.927497 6.005447 14 H 4.223063 2.701785 1.081207 3.719109 5.562591 15 H 4.664377 4.021489 1.080081 2.438528 4.765890 16 H 2.702662 1.080078 4.021486 5.614369 5.937458 17 S 4.339678 3.456543 3.456673 4.799595 5.846352 18 O 5.287369 3.769873 3.768801 5.666163 7.019179 19 O 4.618760 4.411063 4.409722 5.054857 5.683861 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562586 3.719111 0.000000 14 H 6.005457 4.927512 2.084204 0.000000 15 H 5.937455 5.614369 3.724228 1.799273 0.000000 16 H 4.765895 2.438535 1.799276 3.724238 5.101479 17 S 5.846100 4.799049 3.386650 3.386562 4.037369 18 O 7.019507 5.667058 3.307903 3.306851 4.303269 19 O 5.684477 5.056368 4.585937 4.584848 4.880745 16 17 18 19 16 H 0.000000 17 S 4.037086 0.000000 18 O 4.304813 1.406082 0.000000 19 O 4.882749 1.404606 2.634024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702374 0.5871877 0.5677356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5868349576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127326703033E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152010 0.000004434 -0.000191331 2 6 -0.000151780 -0.000004232 -0.000190946 3 6 -0.000074499 0.000006390 -0.000079289 4 6 0.000010561 -0.000003964 0.000020188 5 6 0.000010479 0.000003985 0.000020075 6 6 -0.000074787 -0.000006338 -0.000079565 7 6 -0.000227298 -0.000006009 -0.000283510 8 6 -0.000226347 0.000006130 -0.000282519 9 1 -0.000006495 0.000000674 -0.000007405 10 1 0.000008736 0.000000925 0.000006798 11 1 0.000008727 -0.000000925 0.000006787 12 1 -0.000006537 -0.000000672 -0.000007440 13 1 -0.000025415 -0.000000075 -0.000028744 14 1 -0.000025317 0.000000089 -0.000028652 15 1 -0.000019040 0.000000425 -0.000024715 16 1 -0.000019158 -0.000000418 -0.000024840 17 16 0.000408372 0.000005921 0.000702855 18 8 -0.000038348 -0.000002813 0.000089935 19 8 0.000600157 -0.000003527 0.000382317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702855 RMS 0.000166985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007756215 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48170 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885567 0.744246 -0.942717 2 6 0 -0.885401 -0.743879 -0.942785 3 6 0 -1.937541 -1.416415 -0.161124 4 6 0 -2.868422 -0.729261 0.527989 5 6 0 -2.868513 0.729051 0.528150 6 6 0 -1.937746 1.416476 -0.160847 7 6 0 0.023729 1.470988 -1.613867 8 6 0 0.024164 -1.470359 -1.613852 9 1 0 -1.925793 -2.506554 -0.170662 10 1 0 -3.645439 -1.229234 1.104726 11 1 0 -3.645572 1.228797 1.105026 12 1 0 -1.926146 2.506617 -0.170155 13 1 0 0.816573 1.042257 -2.211014 14 1 0 0.817022 -1.041412 -2.210827 15 1 0 0.032723 -2.550349 -1.623032 16 1 0 0.032045 2.550977 -1.622957 17 16 0 2.063947 0.000805 0.788128 18 8 0 3.157819 -0.000726 -0.095366 19 8 0 1.815850 -0.001588 2.170701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875050 2.468959 1.346698 0.000000 5 C 2.468959 2.875048 2.438202 1.458312 0.000000 6 C 1.473192 2.527052 2.832891 2.438204 1.346699 7 C 1.343657 2.486464 3.780758 4.218196 3.674747 8 C 2.486464 1.343656 2.441641 3.674746 4.218193 9 H 3.499406 2.187604 1.090244 2.129656 3.441830 10 H 3.962769 3.470688 2.134087 1.089199 2.184247 11 H 3.470688 3.962767 3.393767 2.184245 1.089199 12 H 2.187603 3.499404 3.923059 3.441830 2.129654 13 H 2.143518 2.774059 4.222826 4.921341 4.602280 14 H 2.774074 2.143526 3.453915 4.602287 4.921352 15 H 3.487182 2.137527 2.702762 4.044736 4.878444 16 H 2.137526 3.487179 4.664379 4.878446 4.044739 17 S 3.499737 3.499895 4.349885 4.992888 4.992703 18 O 4.197851 4.197383 5.288779 6.102042 6.102296 19 O 4.188948 4.188262 4.639728 5.017012 5.017475 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637958 0.000000 10 H 3.393769 5.305161 4.573268 2.493059 0.000000 11 H 2.134087 4.573271 5.305158 4.305563 2.458031 12 H 1.090242 2.637962 4.658787 5.013171 4.305563 13 H 3.453911 1.081202 2.701435 4.927237 6.005277 14 H 4.222840 2.701449 1.081203 3.719133 5.562529 15 H 4.664379 4.021357 1.080063 2.438663 4.766013 16 H 2.702765 1.080060 4.021354 5.614349 5.937520 17 S 4.349509 3.477572 3.477721 4.808758 5.848958 18 O 5.289379 3.780781 3.779605 5.668152 7.016677 19 O 4.640744 4.438821 4.437371 5.075108 5.698165 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 5.562523 3.719134 0.000000 14 H 6.005288 4.927252 2.083668 0.000000 15 H 5.937516 5.614349 3.723837 1.799311 0.000000 16 H 4.766018 2.438670 1.799315 3.723847 5.101326 17 S 5.848675 4.808143 3.411072 3.410977 4.055607 18 O 7.017036 5.669132 3.323434 3.322278 4.312837 19 O 5.698828 5.076734 4.613848 4.612664 4.905928 16 17 18 19 16 H 0.000000 17 S 4.055284 0.000000 18 O 4.314532 1.406101 0.000000 19 O 4.908094 1.404659 2.633617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629435 0.5853017 0.5648790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3205336196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128051050320E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144954 0.000004314 -0.000181611 2 6 -0.000144712 -0.000004110 -0.000181198 3 6 -0.000071755 0.000006190 -0.000076421 4 6 0.000008821 -0.000003842 0.000016577 5 6 0.000008736 0.000003868 0.000016455 6 6 -0.000072057 -0.000006139 -0.000076713 7 6 -0.000216135 -0.000005776 -0.000267780 8 6 -0.000215128 0.000005884 -0.000266735 9 1 -0.000006247 0.000000654 -0.000007120 10 1 0.000008209 0.000000895 0.000006100 11 1 0.000008201 -0.000000895 0.000006090 12 1 -0.000006290 -0.000000651 -0.000007157 13 1 -0.000024216 -0.000000040 -0.000027073 14 1 -0.000024112 0.000000054 -0.000026977 15 1 -0.000018075 0.000000407 -0.000023304 16 1 -0.000018201 -0.000000402 -0.000023437 17 16 0.000391194 0.000006277 0.000674553 18 8 -0.000044938 -0.000002957 0.000084372 19 8 0.000581660 -0.000003731 0.000361378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674553 RMS 0.000159909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008273936 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72601 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890972 0.744235 -0.949421 2 6 0 -0.890794 -0.743863 -0.949475 3 6 0 -1.940124 -1.416404 -0.164040 4 6 0 -2.868318 -0.729261 0.528699 5 6 0 -2.868413 0.729051 0.528857 6 6 0 -1.940341 1.416468 -0.163775 7 6 0 0.015860 1.470935 -1.623914 8 6 0 0.016332 -1.470300 -1.623855 9 1 0 -1.928567 -2.506541 -0.173846 10 1 0 -3.643177 -1.229229 1.108326 11 1 0 -3.643316 1.228790 1.108623 12 1 0 -1.928939 2.506606 -0.173357 13 1 0 0.806861 1.042002 -2.223349 14 1 0 0.807352 -1.041149 -2.223112 15 1 0 0.024842 -2.550271 -1.633296 16 1 0 0.024109 2.550906 -1.633286 17 16 0 2.069240 0.000899 0.797313 18 8 0 3.157066 -0.000814 -0.093646 19 8 0 1.831919 -0.001700 2.181831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875053 2.468970 1.346699 0.000000 5 C 2.468969 2.875050 2.438197 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438199 1.346700 7 C 1.343644 2.486408 3.780719 4.218186 3.674758 8 C 2.486408 1.343643 2.441656 3.674756 4.218182 9 H 3.499381 2.187603 1.090242 2.129654 3.441824 10 H 3.962766 3.470697 2.134090 1.089193 2.184240 11 H 3.470697 3.962764 3.393757 2.184238 1.089194 12 H 2.187602 3.499379 3.923037 3.441823 2.129652 13 H 2.143407 2.773824 4.222610 4.921187 4.602197 14 H 2.773840 2.143416 3.453870 4.602205 4.921198 15 H 3.487144 2.137548 2.702861 4.044833 4.878502 16 H 2.137546 3.487140 4.664380 4.878505 4.044836 17 S 3.516601 3.516780 4.359810 4.998476 4.998268 18 O 4.204053 4.203538 5.290576 6.101082 6.101361 19 O 4.216076 4.215335 4.661846 5.035317 5.035816 6 7 8 9 10 6 C 0.000000 7 C 2.441658 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923039 4.658735 2.637983 0.000000 10 H 3.393760 5.305146 4.573285 2.493066 0.000000 11 H 2.134091 4.573288 5.305143 4.305553 2.458019 12 H 1.090240 2.637987 4.658734 5.013147 4.305553 13 H 3.453865 1.081198 2.701109 4.926985 6.005113 14 H 4.222625 2.701123 1.081200 3.719156 5.562469 15 H 4.664381 4.021228 1.080046 2.438794 4.766131 16 H 2.702864 1.080043 4.021224 5.614328 5.937579 17 S 4.359388 3.498530 3.498702 4.817973 5.851637 18 O 5.291234 3.791429 3.790137 5.669988 7.014061 19 O 4.662940 4.466589 4.465019 5.095557 5.712786 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562464 3.719158 0.000000 14 H 6.005125 4.927002 2.083151 0.000000 15 H 5.937576 5.614329 3.723458 1.799348 0.000000 16 H 4.766137 2.438801 1.799352 3.723470 5.101177 17 S 5.851318 4.817282 3.435389 3.435287 4.073806 18 O 7.014454 5.671063 3.338647 3.337376 4.322162 19 O 5.713500 5.097310 4.641731 4.640444 4.931120 16 17 18 19 16 H 0.000000 17 S 4.073439 0.000000 18 O 4.324024 1.406121 0.000000 19 O 4.933467 1.404713 2.633213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558391 0.5833953 0.5620386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0569620649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128742500515E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137823 0.000004184 -0.000171876 2 6 -0.000137573 -0.000003982 -0.000171433 3 6 -0.000069004 0.000005979 -0.000073533 4 6 0.000007052 -0.000003714 0.000013083 5 6 0.000006958 0.000003745 0.000012950 6 6 -0.000069322 -0.000005927 -0.000073839 7 6 -0.000204881 -0.000005528 -0.000252131 8 6 -0.000203811 0.000005627 -0.000251027 9 1 -0.000005997 0.000000633 -0.000006832 10 1 0.000007672 0.000000864 0.000005423 11 1 0.000007665 -0.000000863 0.000005410 12 1 -0.000006043 -0.000000628 -0.000006869 13 1 -0.000022992 -0.000000009 -0.000025415 14 1 -0.000022881 0.000000019 -0.000025311 15 1 -0.000017104 0.000000390 -0.000021902 16 1 -0.000017235 -0.000000384 -0.000022041 17 16 0.000374030 0.000006643 0.000646154 18 8 -0.000051573 -0.000003103 0.000078907 19 8 0.000562861 -0.000003946 0.000340282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646154 RMS 0.000152823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008868045 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.97032 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896361 0.744224 -0.956072 2 6 0 -0.896170 -0.743847 -0.956110 3 6 0 -1.942730 -1.416393 -0.166984 4 6 0 -2.868274 -0.729260 0.529304 5 6 0 -2.868373 0.729051 0.529457 6 6 0 -1.942959 1.416460 -0.166732 7 6 0 0.008046 1.470884 -1.633832 8 6 0 0.008558 -1.470242 -1.633725 9 1 0 -1.931363 -2.506527 -0.177051 10 1 0 -3.641007 -1.229223 1.111756 11 1 0 -3.641151 1.228783 1.112048 12 1 0 -1.931756 2.506595 -0.176583 13 1 0 0.797224 1.041755 -2.235521 14 1 0 0.797761 -1.040896 -2.235228 15 1 0 0.017024 -2.550195 -1.643410 16 1 0 0.016230 2.550837 -1.643472 17 16 0 2.074526 0.001003 0.806523 18 8 0 3.156107 -0.000910 -0.092042 19 8 0 1.848219 -0.001824 2.192939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875055 2.468980 1.346700 0.000000 5 C 2.468980 2.875052 2.438191 1.458311 0.000000 6 C 1.473202 2.527016 2.832853 2.438194 1.346701 7 C 1.343631 2.486352 3.780680 4.218176 3.674769 8 C 2.486353 1.343631 2.441670 3.674767 4.218172 9 H 3.499355 2.187602 1.090240 2.129652 3.441817 10 H 3.962763 3.470705 2.134094 1.089188 2.184233 11 H 3.470705 3.962761 3.393747 2.184231 1.089188 12 H 2.187601 3.499353 3.923015 3.441817 2.129650 13 H 2.143302 2.773598 4.222402 4.921039 4.602118 14 H 2.773616 2.143311 3.453827 4.602127 4.921051 15 H 3.487105 2.137568 2.702957 4.044927 4.878557 16 H 2.137566 3.487102 4.664381 4.878561 4.044930 17 S 3.533453 3.533654 4.369791 5.004139 5.003906 18 O 4.210021 4.209456 5.292197 6.099978 6.100285 19 O 4.243299 4.242498 4.684180 5.053925 5.054463 6 7 8 9 10 6 C 0.000000 7 C 2.441672 0.000000 8 C 3.780679 2.941127 0.000000 9 H 3.923018 4.658683 2.638007 0.000000 10 H 3.393750 5.305132 4.573301 2.493073 0.000000 11 H 2.134095 4.573304 5.305128 4.305543 2.458007 12 H 1.090238 2.638011 4.658681 5.013122 4.305543 13 H 3.453822 1.081195 2.700793 4.926743 6.004956 14 H 4.222419 2.700809 1.081197 3.719179 5.562413 15 H 4.664382 4.021101 1.080030 2.438919 4.766246 16 H 2.702960 1.080026 4.021098 5.614307 5.937636 17 S 4.369317 3.519407 3.519602 4.827243 5.854396 18 O 5.292919 3.801788 3.800368 5.671658 7.011323 19 O 4.685361 4.494362 4.492658 5.116214 5.727747 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562407 3.719181 0.000000 14 H 6.004969 4.926761 2.082651 0.000000 15 H 5.937632 5.614308 3.723092 1.799385 0.000000 16 H 4.766252 2.438928 1.799388 3.723105 5.101032 17 S 5.854038 4.826467 3.459580 3.459470 4.091956 18 O 7.011755 5.672837 3.353503 3.352106 4.331218 19 O 5.728517 5.118107 4.669572 4.668169 4.956315 16 17 18 19 16 H 0.000000 17 S 4.091541 0.000000 18 O 4.333264 1.406144 0.000000 19 O 4.958862 1.404768 2.632814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489274 0.5814687 0.5592151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7962215490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129401047951E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130660 0.000004047 -0.000162164 2 6 -0.000130389 -0.000003833 -0.000161691 3 6 -0.000066228 0.000005752 -0.000070579 4 6 0.000005219 -0.000003579 0.000009679 5 6 0.000005133 0.000003615 0.000009546 6 6 -0.000066561 -0.000005701 -0.000070910 7 6 -0.000193537 -0.000005270 -0.000236560 8 6 -0.000192405 0.000005354 -0.000235395 9 1 -0.000005749 0.000000608 -0.000006544 10 1 0.000007124 0.000000830 0.000004760 11 1 0.000007115 -0.000000829 0.000004748 12 1 -0.000005796 -0.000000607 -0.000006585 13 1 -0.000021750 0.000000020 -0.000023773 14 1 -0.000021630 -0.000000008 -0.000023665 15 1 -0.000016132 0.000000371 -0.000020522 16 1 -0.000016274 -0.000000368 -0.000020672 17 16 0.000356956 0.000007021 0.000617707 18 8 -0.000058234 -0.000003255 0.000073575 19 8 0.000543800 -0.000004168 0.000319044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617707 RMS 0.000145742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009555442 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21463 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901730 0.744213 -0.962665 2 6 0 -0.901524 -0.743831 -0.962686 3 6 0 -1.945360 -1.416382 -0.169956 4 6 0 -2.868298 -0.729260 0.529795 5 6 0 -2.868402 0.729051 0.529943 6 6 0 -1.945603 1.416451 -0.169719 7 6 0 0.000293 1.470835 -1.643613 8 6 0 0.000850 -1.470185 -1.643452 9 1 0 -1.934182 -2.506514 -0.180279 10 1 0 -3.638942 -1.229218 1.115003 11 1 0 -3.639092 1.228776 1.115290 12 1 0 -1.934597 2.506584 -0.179834 13 1 0 0.787675 1.041518 -2.247512 14 1 0 0.788265 -1.040651 -2.247157 15 1 0 0.009278 -2.550122 -1.653365 16 1 0 0.008416 2.550769 -1.653507 17 16 0 2.079805 0.001119 0.815757 18 8 0 3.154925 -0.001016 -0.090565 19 8 0 1.864766 -0.001961 2.204022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526999 1.473207 0.000000 4 C 2.875056 2.468990 1.346701 0.000000 5 C 2.468989 2.875053 2.438186 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438188 1.346702 7 C 1.343620 2.486298 3.780642 4.218167 3.674779 8 C 2.486299 1.343619 2.441683 3.674777 4.218162 9 H 3.499330 2.187600 1.090238 2.129650 3.441811 10 H 3.962759 3.470713 2.134097 1.089182 2.184225 11 H 3.470713 3.962757 3.393737 2.184223 1.089183 12 H 2.187599 3.499328 3.922994 3.441810 2.129649 13 H 2.143201 2.773380 4.222202 4.920896 4.602042 14 H 2.773399 2.143211 3.453787 4.602052 4.920909 15 H 3.487068 2.137588 2.703049 4.045018 4.878611 16 H 2.137586 3.487064 4.664382 4.878615 4.045021 17 S 3.550285 3.550511 4.379828 5.009885 5.009624 18 O 4.215729 4.215109 5.293625 6.098721 6.099057 19 O 4.270619 4.269750 4.706742 5.072859 5.073441 6 7 8 9 10 6 C 0.000000 7 C 2.441686 0.000000 8 C 3.780640 2.941020 0.000000 9 H 3.922996 4.658631 2.638030 0.000000 10 H 3.393740 5.305118 4.573317 2.493080 0.000000 11 H 2.134098 4.573320 5.305114 4.305533 2.457994 12 H 1.090235 2.638034 4.658630 5.013098 4.305533 13 H 3.453781 1.081192 2.700488 4.926508 6.004805 14 H 4.222219 2.700505 1.081195 3.719201 5.562359 15 H 4.664383 4.020978 1.080014 2.439041 4.766356 16 H 2.703053 1.080010 4.020974 5.614285 5.937691 17 S 4.379297 3.540189 3.540410 4.836569 5.857247 18 O 5.294418 3.811825 3.810263 5.673145 7.008459 19 O 4.708020 4.522133 4.520279 5.137089 5.743076 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562352 3.719203 0.000000 14 H 6.004818 4.926528 2.082169 0.000000 15 H 5.937686 5.614287 3.722739 1.799420 0.000000 16 H 4.766363 2.439050 1.799424 3.722752 5.100891 17 S 5.856846 4.835699 3.483625 3.483505 4.110046 18 O 7.008932 5.674439 3.367962 3.366424 4.339974 19 O 5.743910 5.139137 4.697354 4.695821 4.981505 16 17 18 19 16 H 0.000000 17 S 4.109578 0.000000 18 O 4.342224 1.406167 0.000000 19 O 4.984275 1.404825 2.632421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422126 0.5795219 0.5564094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5384251538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130026769295E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123466 0.000003903 -0.000152482 2 6 -0.000123189 -0.000003678 -0.000151991 3 6 -0.000063456 0.000005508 -0.000067613 4 6 0.000003340 -0.000003421 0.000006407 5 6 0.000003253 0.000003464 0.000006256 6 6 -0.000063803 -0.000005461 -0.000067965 7 6 -0.000182160 -0.000005002 -0.000221131 8 6 -0.000180949 0.000005071 -0.000219886 9 1 -0.000005501 0.000000582 -0.000006253 10 1 0.000006564 0.000000794 0.000004121 11 1 0.000006554 -0.000000792 0.000004109 12 1 -0.000005551 -0.000000582 -0.000006301 13 1 -0.000020487 0.000000048 -0.000022145 14 1 -0.000020362 -0.000000034 -0.000022035 15 1 -0.000015159 0.000000351 -0.000019156 16 1 -0.000015312 -0.000000351 -0.000019316 17 16 0.000340048 0.000007436 0.000589256 18 8 -0.000064889 -0.000003424 0.000068440 19 8 0.000524524 -0.000004414 0.000297688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589256 RMS 0.000138688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010352818 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45894 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907074 0.744202 -0.969194 2 6 0 -0.906851 -0.743815 -0.969195 3 6 0 -1.948017 -1.416371 -0.172958 4 6 0 -2.868398 -0.729259 0.530165 5 6 0 -2.868508 0.729051 0.530307 6 6 0 -1.948275 1.416444 -0.172737 7 6 0 -0.007388 1.470787 -1.653244 8 6 0 -0.006780 -1.470130 -1.653023 9 1 0 -1.937025 -2.506501 -0.183530 10 1 0 -3.636995 -1.229212 1.118053 11 1 0 -3.637151 1.228770 1.118335 12 1 0 -1.937465 2.506574 -0.183112 13 1 0 0.778231 1.041289 -2.259304 14 1 0 0.778879 -1.040415 -2.258880 15 1 0 0.001614 -2.550050 -1.663148 16 1 0 0.000676 2.550704 -1.663381 17 16 0 2.085076 0.001249 0.825016 18 8 0 3.153499 -0.001135 -0.089227 19 8 0 1.881575 -0.002116 2.215077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526981 1.473212 0.000000 4 C 2.875057 2.469000 1.346702 0.000000 5 C 2.468999 2.875054 2.438180 1.458309 0.000000 6 C 1.473211 2.526979 2.832815 2.438183 1.346703 7 C 1.343609 2.486245 3.780605 4.218158 3.674789 8 C 2.486246 1.343608 2.441697 3.674787 4.218153 9 H 3.499305 2.187599 1.090236 2.129649 3.441804 10 H 3.962755 3.470720 2.134100 1.089177 2.184218 11 H 3.470720 3.962752 3.393727 2.184216 1.089177 12 H 2.187598 3.499302 3.922973 3.441804 2.129647 13 H 2.143104 2.773170 4.222009 4.920760 4.601970 14 H 2.773191 2.143116 3.453748 4.601980 4.920773 15 H 3.487031 2.137608 2.703138 4.045105 4.878663 16 H 2.137605 3.487026 4.664381 4.878667 4.045109 17 S 3.567090 3.567343 4.389925 5.015724 5.015431 18 O 4.221152 4.220468 5.294843 6.097299 6.097668 19 O 4.298038 4.297094 4.729546 5.092142 5.092773 6 7 8 9 10 6 C 0.000000 7 C 2.441700 0.000000 8 C 3.780603 2.940917 0.000000 9 H 3.922975 4.658580 2.638052 0.000000 10 H 3.393730 5.305104 4.573332 2.493087 0.000000 11 H 2.134101 4.573336 5.305099 4.305522 2.457981 12 H 1.090233 2.638056 4.658579 5.013074 4.305523 13 H 3.453742 1.081191 2.700193 4.926282 6.004659 14 H 4.222027 2.700212 1.081193 3.719223 5.562307 15 H 4.664383 4.020859 1.079999 2.439157 4.766463 16 H 2.703142 1.079995 4.020855 5.614264 5.937743 17 S 4.389329 3.560860 3.561108 4.845953 5.860205 18 O 5.295715 3.821506 3.819786 5.674432 7.005462 19 O 4.730932 4.549893 4.547872 5.158193 5.758805 11 12 13 14 15 11 H 0.000000 12 H 2.493086 0.000000 13 H 5.562300 3.719225 0.000000 14 H 6.004673 4.926303 2.081703 0.000000 15 H 5.937738 5.614266 3.722398 1.799454 0.000000 16 H 4.766470 2.439167 1.799458 3.722412 5.100754 17 S 5.859755 4.844978 3.507500 3.507368 4.128062 18 O 7.005982 5.675855 3.381978 3.380283 4.348398 19 O 5.759710 5.160416 4.725055 4.723377 5.006680 16 17 18 19 16 H 0.000000 17 S 4.127537 0.000000 18 O 4.350877 1.406191 0.000000 19 O 5.009701 1.404881 2.632035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356994 0.5775549 0.5536221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2836989477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130619839471E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116270 0.000003742 -0.000142850 2 6 -0.000115975 -0.000003513 -0.000142314 3 6 -0.000060698 0.000005251 -0.000064657 4 6 0.000001418 -0.000003262 0.000003259 5 6 0.000001323 0.000003312 0.000003098 6 6 -0.000061072 -0.000005202 -0.000065032 7 6 -0.000170790 -0.000004715 -0.000205886 8 6 -0.000169500 0.000004774 -0.000204570 9 1 -0.000005252 0.000000557 -0.000005960 10 1 0.000005991 0.000000755 0.000003507 11 1 0.000005982 -0.000000752 0.000003493 12 1 -0.000005305 -0.000000555 -0.000006008 13 1 -0.000019213 0.000000068 -0.000020547 14 1 -0.000019078 -0.000000058 -0.000020428 15 1 -0.000014186 0.000000331 -0.000017804 16 1 -0.000014346 -0.000000331 -0.000017973 17 16 0.000323387 0.000007857 0.000560884 18 8 -0.000071500 -0.000003592 0.000063560 19 8 0.000505085 -0.000004668 0.000276228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560884 RMS 0.000131685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011285227 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.70325 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912389 0.744191 -0.975651 2 6 0 -0.912146 -0.743798 -0.975629 3 6 0 -1.950704 -1.416360 -0.175990 4 6 0 -2.868585 -0.729258 0.530405 5 6 0 -2.868702 0.729051 0.530541 6 6 0 -1.950979 1.416436 -0.175787 7 6 0 -0.014987 1.470741 -1.662712 8 6 0 -0.014322 -1.470077 -1.662423 9 1 0 -1.939895 -2.506487 -0.186805 10 1 0 -3.635182 -1.229206 1.120892 11 1 0 -3.635346 1.228763 1.121167 12 1 0 -1.940363 2.506563 -0.186417 13 1 0 0.768907 1.041068 -2.270876 14 1 0 0.769622 -1.040187 -2.270374 15 1 0 -0.005955 -2.549980 -1.672747 16 1 0 -0.006980 2.550641 -1.673081 17 16 0 2.090338 0.001394 0.834300 18 8 0 3.151808 -0.001266 -0.088043 19 8 0 1.898662 -0.002289 2.226097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526963 1.473216 0.000000 4 C 2.875058 2.469009 1.346704 0.000000 5 C 2.469008 2.875055 2.438174 1.458308 0.000000 6 C 1.473215 2.526961 2.832796 2.438177 1.346704 7 C 1.343599 2.486194 3.780568 4.218149 3.674799 8 C 2.486195 1.343598 2.441709 3.674796 4.218143 9 H 3.499279 2.187597 1.090234 2.129648 3.441798 10 H 3.962750 3.470727 2.134103 1.089171 2.184210 11 H 3.470727 3.962747 3.393716 2.184208 1.089172 12 H 2.187596 3.499276 3.922951 3.441797 2.129646 13 H 2.143012 2.772968 4.221823 4.920628 4.601901 14 H 2.772990 2.143024 3.453711 4.601912 4.920642 15 H 3.486995 2.137627 2.703224 4.045190 4.878712 16 H 2.137624 3.486990 4.664381 4.878717 4.045194 17 S 3.583858 3.584141 4.400083 5.021665 5.021337 18 O 4.226258 4.225505 5.295834 6.095702 6.096109 19 O 4.325556 4.324527 4.752604 5.111801 5.112488 6 7 8 9 10 6 C 0.000000 7 C 2.441713 0.000000 8 C 3.780566 2.940818 0.000000 9 H 3.922954 4.658531 2.638072 0.000000 10 H 3.393720 5.305090 4.573346 2.493094 0.000000 11 H 2.134104 4.573350 5.305084 4.305512 2.457969 12 H 1.090231 2.638077 4.658529 5.013050 4.305513 13 H 3.453705 1.081190 2.699909 4.926064 6.004518 14 H 4.221843 2.699930 1.081193 3.719244 5.562258 15 H 4.664382 4.020744 1.079985 2.439269 4.766566 16 H 2.703229 1.079980 4.020739 5.614243 5.937793 17 S 4.399416 3.581402 3.581681 4.855398 5.863283 18 O 5.296793 3.830793 3.828897 5.675502 7.002328 19 O 4.754111 4.577631 4.575423 5.179539 5.774967 11 12 13 14 15 11 H 0.000000 12 H 2.493093 0.000000 13 H 5.562250 3.719246 0.000000 14 H 6.004533 4.926087 2.081255 0.000000 15 H 5.937788 5.614244 3.722069 1.799487 0.000000 16 H 4.766574 2.439280 1.799492 3.722085 5.100622 17 S 5.862779 4.854306 3.531178 3.531031 4.145991 18 O 7.002900 5.677067 3.395502 3.393631 4.356455 19 O 5.775951 5.181957 4.752653 4.750812 5.031828 16 17 18 19 16 H 0.000000 17 S 4.145403 0.000000 18 O 4.359188 1.406216 0.000000 19 O 5.035128 1.404938 2.631657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293938 0.5755677 0.5508542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0321825471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131180545268E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109120 0.000003568 -0.000133318 2 6 -0.000108810 -0.000003329 -0.000132744 3 6 -0.000057952 0.000004973 -0.000061681 4 6 -0.000000558 -0.000003077 0.000000242 5 6 -0.000000660 0.000003134 0.000000067 6 6 -0.000058348 -0.000004923 -0.000062082 7 6 -0.000159455 -0.000004413 -0.000190855 8 6 -0.000158078 0.000004460 -0.000189456 9 1 -0.000005007 0.000000530 -0.000005669 10 1 0.000005407 0.000000713 0.000002916 11 1 0.000005398 -0.000000709 0.000002901 12 1 -0.000005063 -0.000000528 -0.000005720 13 1 -0.000017933 0.000000084 -0.000018982 14 1 -0.000017788 -0.000000074 -0.000018854 15 1 -0.000013217 0.000000310 -0.000016474 16 1 -0.000013388 -0.000000311 -0.000016653 17 16 0.000307067 0.000008298 0.000532674 18 8 -0.000078039 -0.000003768 0.000058998 19 8 0.000485543 -0.000004938 0.000254689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532674 RMS 0.000124760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012381141 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94756 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917669 0.744181 -0.982028 2 6 0 -0.917405 -0.743782 -0.981982 3 6 0 -1.953424 -1.416349 -0.179053 4 6 0 -2.868871 -0.729256 0.530505 5 6 0 -2.868995 0.729050 0.530633 6 6 0 -1.953719 1.416428 -0.178872 7 6 0 -0.022491 1.470697 -1.672002 8 6 0 -0.021761 -1.470025 -1.671636 9 1 0 -1.942794 -2.506473 -0.190106 10 1 0 -3.633523 -1.229200 1.123501 11 1 0 -3.633695 1.228756 1.123769 12 1 0 -1.943295 2.506553 -0.189751 13 1 0 0.759725 1.040856 -2.282204 14 1 0 0.760514 -1.039967 -2.281614 15 1 0 -0.013419 -2.549913 -1.682145 16 1 0 -0.014540 2.550581 -1.682594 17 16 0 2.095590 0.001557 0.843608 18 8 0 3.149831 -0.001413 -0.087026 19 8 0 1.916047 -0.002483 2.237078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526944 1.473220 0.000000 4 C 2.875059 2.469018 1.346705 0.000000 5 C 2.469017 2.875055 2.438168 1.458307 0.000000 6 C 1.473219 2.526942 2.832777 2.438172 1.346706 7 C 1.343589 2.486144 3.780533 4.218141 3.674809 8 C 2.486145 1.343588 2.441721 3.674806 4.218134 9 H 3.499254 2.187595 1.090232 2.129648 3.441791 10 H 3.962745 3.470733 2.134106 1.089165 2.184203 11 H 3.470733 3.962742 3.393706 2.184200 1.089166 12 H 2.187594 3.499250 3.922930 3.441790 2.129645 13 H 2.142924 2.772774 4.221644 4.920502 4.601834 14 H 2.772797 2.142937 3.453676 4.601846 4.920517 15 H 3.486959 2.137646 2.703307 4.045271 4.878760 16 H 2.137643 3.486954 4.664380 4.878765 4.045276 17 S 3.600579 3.600894 4.410306 5.027723 5.027355 18 O 4.231016 4.230185 5.296577 6.093922 6.094370 19 O 4.353172 4.352048 4.775931 5.131865 5.132614 6 7 8 9 10 6 C 0.000000 7 C 2.441725 0.000000 8 C 3.780531 2.940722 0.000000 9 H 3.922933 4.658483 2.638091 0.000000 10 H 3.393710 5.305076 4.573359 2.493102 0.000000 11 H 2.134107 4.573364 5.305070 4.305502 2.457956 12 H 1.090229 2.638096 4.658481 5.013026 4.305502 13 H 3.453670 1.081190 2.699637 4.925853 6.004383 14 H 4.221665 2.699659 1.081193 3.719264 5.562210 15 H 4.664381 4.020633 1.079971 2.439376 4.766665 16 H 2.703312 1.079966 4.020628 5.614222 5.937841 17 S 4.409561 3.601796 3.602107 4.864907 5.866501 18 O 5.297634 3.839647 3.837553 5.676336 6.999053 19 O 4.777574 4.605334 4.602915 5.201139 5.791599 11 12 13 14 15 11 H 0.000000 12 H 2.493100 0.000000 13 H 5.562202 3.719266 0.000000 14 H 6.004399 4.925878 2.080823 0.000000 15 H 5.937835 5.614224 3.721753 1.799520 0.000000 16 H 4.766673 2.439388 1.799525 3.721770 5.100494 17 S 5.865936 4.863685 3.554628 3.554463 4.163813 18 O 6.999683 5.678061 3.408481 3.406413 4.364104 19 O 5.792672 5.203776 4.780121 4.778097 5.056931 16 17 18 19 16 H 0.000000 17 S 4.163156 0.000000 18 O 4.367122 1.406241 0.000000 19 O 5.060547 1.404995 2.631289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233030 0.5735600 0.5481067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7840368303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000373 0.000000 -0.000463 Rot= 1.000000 0.000001 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131709292216E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102020 0.000003379 -0.000123914 2 6 -0.000101691 -0.000003128 -0.000123297 3 6 -0.000055258 0.000004676 -0.000058708 4 6 -0.000002572 -0.000002896 -0.000002636 5 6 -0.000002677 0.000002961 -0.000002824 6 6 -0.000055679 -0.000004625 -0.000059137 7 6 -0.000148209 -0.000004108 -0.000176096 8 6 -0.000146738 0.000004143 -0.000174610 9 1 -0.000004765 0.000000497 -0.000005377 10 1 0.000004813 0.000000670 0.000002352 11 1 0.000004803 -0.000000664 0.000002336 12 1 -0.000004825 -0.000000496 -0.000005431 13 1 -0.000016651 0.000000101 -0.000017445 14 1 -0.000016494 -0.000000092 -0.000017309 15 1 -0.000012261 0.000000288 -0.000015174 16 1 -0.000012444 -0.000000290 -0.000015364 17 16 0.000291165 0.000008762 0.000504669 18 8 -0.000084459 -0.000003952 0.000054822 19 8 0.000465962 -0.000005225 0.000233143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504669 RMS 0.000117938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013665999 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.19187 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922908 0.744171 -0.988317 2 6 0 -0.922619 -0.743765 -0.988241 3 6 0 -1.956180 -1.416338 -0.182149 4 6 0 -2.869270 -0.729254 0.530453 5 6 0 -2.869401 0.729051 0.530573 6 6 0 -1.956497 1.416421 -0.181992 7 6 0 -0.029889 1.470655 -1.681097 8 6 0 -0.029085 -1.469975 -1.680643 9 1 0 -1.945727 -2.506459 -0.193431 10 1 0 -3.632039 -1.229193 1.125862 11 1 0 -3.632219 1.228750 1.126121 12 1 0 -1.946264 2.506543 -0.193115 13 1 0 0.750704 1.040653 -2.293262 14 1 0 0.751578 -1.039756 -2.292572 15 1 0 -0.020761 -2.549848 -1.691323 16 1 0 -0.021992 2.550524 -1.691902 17 16 0 2.100831 0.001740 0.852938 18 8 0 3.147545 -0.001576 -0.086191 19 8 0 1.933749 -0.002702 2.248013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526926 1.473223 0.000000 4 C 2.875060 2.469027 1.346706 0.000000 5 C 2.469026 2.875055 2.438162 1.458305 0.000000 6 C 1.473223 2.526924 2.832759 2.438166 1.346707 7 C 1.343580 2.486096 3.780499 4.218133 3.674818 8 C 2.486097 1.343579 2.441732 3.674814 4.218125 9 H 3.499228 2.187593 1.090230 2.129647 3.441784 10 H 3.962740 3.470739 2.134109 1.089159 2.184194 11 H 3.470739 3.962736 3.393695 2.184191 1.089160 12 H 2.187591 3.499225 3.922908 3.441783 2.129644 13 H 2.142839 2.772586 4.221471 4.920381 4.601771 14 H 2.772612 2.142854 3.453643 4.601784 4.920397 15 H 3.486925 2.137664 2.703387 4.045350 4.878806 16 H 2.137661 3.486919 4.664379 4.878811 4.045355 17 S 3.617239 3.617592 4.420598 5.033910 5.033499 18 O 4.235394 4.234475 5.297053 6.091948 6.092442 19 O 4.380883 4.379652 4.799542 5.152366 5.153185 6 7 8 9 10 6 C 0.000000 7 C 2.441736 0.000000 8 C 3.780497 2.940631 0.000000 9 H 3.922911 4.658436 2.638108 0.000000 10 H 3.393700 5.305063 4.573371 2.493109 0.000000 11 H 2.134110 4.573377 5.305055 4.305492 2.457943 12 H 1.090226 2.638114 4.658434 5.013002 4.305492 13 H 3.453636 1.081191 2.699375 4.925650 6.004252 14 H 4.221495 2.699399 1.081194 3.719282 5.562164 15 H 4.664380 4.020527 1.079958 2.439479 4.766759 16 H 2.703392 1.079951 4.020521 5.614201 5.937886 17 S 4.419764 3.622017 3.622364 4.874483 5.869879 18 O 5.298221 3.848022 3.845706 5.676915 6.995633 19 O 4.801339 4.632986 4.630328 5.223005 5.808743 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562156 3.719286 0.000000 14 H 6.004269 4.925677 2.080408 0.000000 15 H 5.937880 5.614203 3.721449 1.799552 0.000000 16 H 4.766768 2.439491 1.799557 3.721468 5.100372 17 S 5.869246 4.873114 3.577815 3.577629 4.181508 18 O 6.996328 5.678819 3.420856 3.418566 4.371304 19 O 5.809916 5.225889 4.807428 4.805197 5.081970 16 17 18 19 16 H 0.000000 17 S 4.180776 0.000000 18 O 4.374642 1.406266 0.000000 19 O 5.085943 1.405052 2.630933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174351 0.5715317 0.5453805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5394408355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000001 -0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132206608285E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095024 0.000003176 -0.000114665 2 6 -0.000094678 -0.000002910 -0.000114005 3 6 -0.000052602 0.000004358 -0.000055755 4 6 -0.000004629 -0.000002695 -0.000005365 5 6 -0.000004741 0.000002767 -0.000005570 6 6 -0.000053051 -0.000004306 -0.000056214 7 6 -0.000137094 -0.000003787 -0.000161655 8 6 -0.000135517 0.000003810 -0.000160070 9 1 -0.000004527 0.000000464 -0.000005088 10 1 0.000004209 0.000000622 0.000001820 11 1 0.000004199 -0.000000616 0.000001802 12 1 -0.000004592 -0.000000463 -0.000005147 13 1 -0.000015370 0.000000111 -0.000015950 14 1 -0.000015202 -0.000000102 -0.000015808 15 1 -0.000011315 0.000000265 -0.000013899 16 1 -0.000011512 -0.000000268 -0.000014103 17 16 0.000275778 0.000009253 0.000476974 18 8 -0.000090736 -0.000004145 0.000051098 19 8 0.000446405 -0.000005533 0.000211600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476974 RMS 0.000111249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015181446 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43617 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928100 0.744161 -0.994505 2 6 0 -0.927783 -0.743748 -0.994397 3 6 0 -1.958979 -1.416326 -0.185279 4 6 0 -2.869796 -0.729252 0.530237 5 6 0 -2.869936 0.729051 0.530347 6 6 0 -1.959321 1.416414 -0.185149 7 6 0 -0.037163 1.470617 -1.689975 8 6 0 -0.036276 -1.469928 -1.689422 9 1 0 -1.948697 -2.506445 -0.196783 10 1 0 -3.630754 -1.229186 1.127952 11 1 0 -3.630944 1.228743 1.128201 12 1 0 -1.949275 2.506532 -0.196511 13 1 0 0.741868 1.040458 -2.304020 14 1 0 0.742839 -1.039553 -2.303215 15 1 0 -0.027964 -2.549786 -1.700259 16 1 0 -0.029322 2.550470 -1.700988 17 16 0 2.106061 0.001947 0.862287 18 8 0 3.144925 -0.001760 -0.085554 19 8 0 1.951788 -0.002950 2.258891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526908 1.473227 0.000000 4 C 2.875060 2.469035 1.346708 0.000000 5 C 2.469034 2.875055 2.438156 1.458303 0.000000 6 C 1.473227 2.526905 2.832740 2.438161 1.346708 7 C 1.343571 2.486050 3.780466 4.218125 3.674827 8 C 2.486050 1.343570 2.441742 3.674823 4.218117 9 H 3.499202 2.187591 1.090228 2.129647 3.441777 10 H 3.962735 3.470745 2.134111 1.089153 2.184186 11 H 3.470745 3.962730 3.393683 2.184183 1.089154 12 H 2.187589 3.499199 3.922886 3.441777 2.129643 13 H 2.142758 2.772406 4.221306 4.920265 4.601711 14 H 2.772434 2.142774 3.453611 4.601725 4.920282 15 H 3.486892 2.137683 2.703463 4.045425 4.878850 16 H 2.137679 3.486886 4.664377 4.878856 4.045431 17 S 3.633826 3.634219 4.430964 5.040244 5.039783 18 O 4.239354 4.238337 5.297242 6.089771 6.090318 19 O 4.408686 4.407334 4.823452 5.173338 5.174235 6 7 8 9 10 6 C 0.000000 7 C 2.441747 0.000000 8 C 3.780463 2.940544 0.000000 9 H 3.922890 4.658390 2.638123 0.000000 10 H 3.393689 5.305049 4.573382 2.493116 0.000000 11 H 2.134112 4.573389 5.305041 4.305481 2.457930 12 H 1.090224 2.638130 4.658388 5.012977 4.305481 13 H 3.453603 1.081192 2.699125 4.925455 6.004127 14 H 4.221331 2.699151 1.081196 3.719300 5.562120 15 H 4.664379 4.020426 1.079945 2.439576 4.766850 16 H 2.703469 1.079938 4.020420 5.614180 5.937930 17 S 4.430031 3.642038 3.642422 4.884129 5.873441 18 O 5.298534 3.855872 3.853304 5.677218 6.992067 19 O 4.825422 4.660565 4.657638 5.245150 5.826444 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562111 3.719303 0.000000 14 H 6.004145 4.925484 2.080011 0.000000 15 H 5.937923 5.614182 3.721158 1.799583 0.000000 16 H 4.766860 2.439590 1.799588 3.721179 5.100256 17 S 5.872731 4.882597 3.600698 3.600486 4.199053 18 O 6.992835 5.679324 3.432564 3.430023 4.378006 19 O 5.827729 5.248313 4.834538 4.832071 5.106922 16 17 18 19 16 H 0.000000 17 S 4.198239 0.000000 18 O 4.381706 1.406291 0.000000 19 O 5.111300 1.405107 2.630589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118000 0.5694824 0.5426769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2986003616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 0.000001 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132673143814E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088167 0.000002954 -0.000105608 2 6 -0.000087798 -0.000002675 -0.000104897 3 6 -0.000050003 0.000004018 -0.000052842 4 6 -0.000006723 -0.000002471 -0.000007935 5 6 -0.000006842 0.000002553 -0.000008157 6 6 -0.000050485 -0.000003964 -0.000053334 7 6 -0.000126149 -0.000003454 -0.000147574 8 6 -0.000124458 0.000003467 -0.000145884 9 1 -0.000004295 0.000000429 -0.000004802 10 1 0.000003599 0.000000571 0.000001320 11 1 0.000003588 -0.000000564 0.000001301 12 1 -0.000004364 -0.000000428 -0.000004864 13 1 -0.000014095 0.000000116 -0.000014501 14 1 -0.000013915 -0.000000108 -0.000014348 15 1 -0.000010386 0.000000241 -0.000012658 16 1 -0.000010596 -0.000000246 -0.000012875 17 16 0.000260983 0.000009774 0.000449674 18 8 -0.000096831 -0.000004349 0.000047893 19 8 0.000426939 -0.000005864 0.000190091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449674 RMS 0.000104723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016973202 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68048 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933237 0.744152 -1.000582 2 6 0 -0.932888 -0.743731 -1.000436 3 6 0 -1.961824 -1.416314 -0.188443 4 6 0 -2.870467 -0.729250 0.529843 5 6 0 -2.870618 0.729051 0.529942 6 6 0 -1.962194 1.416407 -0.188345 7 6 0 -0.044298 1.470581 -1.698615 8 6 0 -0.043314 -1.469882 -1.697947 9 1 0 -1.951708 -2.506430 -0.200161 10 1 0 -3.629694 -1.229179 1.129747 11 1 0 -3.629896 1.228737 1.129984 12 1 0 -1.952333 2.506522 -0.199940 13 1 0 0.733246 1.040272 -2.314442 14 1 0 0.734327 -1.039358 -2.313507 15 1 0 -0.035010 -2.549726 -1.708929 16 1 0 -0.036512 2.550419 -1.709827 17 16 0 2.111280 0.002181 0.871651 18 8 0 3.141947 -0.001966 -0.085131 19 8 0 1.970185 -0.003232 2.269701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526890 1.473231 0.000000 4 C 2.875061 2.469044 1.346709 0.000000 5 C 2.469043 2.875054 2.438149 1.458301 0.000000 6 C 1.473230 2.526887 2.832721 2.438155 1.346710 7 C 1.343563 2.486005 3.780434 4.218117 3.674835 8 C 2.486006 1.343562 2.441751 3.674830 4.218108 9 H 3.499177 2.187588 1.090226 2.129646 3.441770 10 H 3.962729 3.470750 2.134113 1.089146 2.184177 11 H 3.470750 3.962723 3.393672 2.184174 1.089147 12 H 2.187586 3.499173 3.922864 3.441770 2.129643 13 H 2.142681 2.772234 4.221147 4.920154 4.601653 14 H 2.772264 2.142698 3.453581 4.601668 4.920172 15 H 3.486861 2.137701 2.703536 4.045497 4.878892 16 H 2.137696 3.486854 4.664376 4.878899 4.045504 17 S 3.650323 3.650761 4.441407 5.046744 5.046227 18 O 4.242861 4.241731 5.297124 6.087385 6.087991 19 O 4.436574 4.435084 4.847675 5.194816 5.195803 6 7 8 9 10 6 C 0.000000 7 C 2.441757 0.000000 8 C 3.780431 2.940463 0.000000 9 H 3.922869 4.658346 2.638136 0.000000 10 H 3.393678 5.305036 4.573392 2.493123 0.000000 11 H 2.134114 4.573399 5.305027 4.305470 2.457916 12 H 1.090222 2.638143 4.658344 5.012952 4.305471 13 H 3.453572 1.081195 2.698886 4.925267 6.004006 14 H 4.221175 2.698914 1.081199 3.719316 5.562078 15 H 4.664378 4.020330 1.079932 2.439669 4.766936 16 H 2.703543 1.079924 4.020324 5.614159 5.937971 17 S 4.440362 3.661827 3.662250 4.893851 5.877214 18 O 5.298556 3.863143 3.860290 5.677226 6.988355 19 O 4.849842 4.688047 4.684812 5.267586 5.844748 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562068 3.719320 0.000000 14 H 6.004026 4.925299 2.079630 0.000000 15 H 5.937964 5.614162 3.720880 1.799613 0.000000 16 H 4.766947 2.439684 1.799619 3.720902 5.100145 17 S 5.876417 4.892135 3.623230 3.622986 4.216418 18 O 6.989206 5.679558 3.443534 3.440708 4.384160 19 O 5.846162 5.271066 4.861407 4.858671 5.131757 16 17 18 19 16 H 0.000000 17 S 4.215514 0.000000 18 O 4.388269 1.406315 0.000000 19 O 5.136595 1.405162 2.630258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064093 0.5674119 0.5399971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0617502477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000001 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133109669721E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.54D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081466 0.000002719 -0.000096769 2 6 -0.000081071 -0.000002420 -0.000096003 3 6 -0.000047479 0.000003658 -0.000049964 4 6 -0.000008843 -0.000002240 -0.000010346 5 6 -0.000008969 0.000002331 -0.000010586 6 6 -0.000047997 -0.000003602 -0.000050496 7 6 -0.000115424 -0.000003113 -0.000133904 8 6 -0.000113609 0.000003114 -0.000132094 9 1 -0.000004073 0.000000392 -0.000004523 10 1 0.000002982 0.000000517 0.000000853 11 1 0.000002971 -0.000000509 0.000000833 12 1 -0.000004147 -0.000000391 -0.000004590 13 1 -0.000012833 0.000000117 -0.000013102 14 1 -0.000012640 -0.000000109 -0.000012940 15 1 -0.000009475 0.000000216 -0.000011451 16 1 -0.000009702 -0.000000222 -0.000011685 17 16 0.000246866 0.000010326 0.000422850 18 8 -0.000102716 -0.000004565 0.000045268 19 8 0.000407626 -0.000006219 0.000168648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422850 RMS 0.000098388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019098847 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92478 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938312 0.744143 -1.006532 2 6 0 -0.937927 -0.743714 -1.006343 3 6 0 -1.964722 -1.416301 -0.191643 4 6 0 -2.871303 -0.729247 0.529256 5 6 0 -2.871466 0.729052 0.529340 6 6 0 -1.965125 1.416400 -0.191582 7 6 0 -0.051273 1.470548 -1.706988 8 6 0 -0.050180 -1.469838 -1.706189 9 1 0 -1.954766 -2.506415 -0.203566 10 1 0 -3.628892 -1.229172 1.131219 11 1 0 -3.629108 1.228731 1.131443 12 1 0 -1.955445 2.506513 -0.203404 13 1 0 0.724867 1.040094 -2.324489 14 1 0 0.726075 -1.039171 -2.323404 15 1 0 -0.041876 -2.549669 -1.717301 16 1 0 -0.043544 2.550371 -1.718396 17 16 0 2.116486 0.002447 0.881024 18 8 0 3.138584 -0.002199 -0.084940 19 8 0 1.988961 -0.003554 2.280428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526871 1.473234 0.000000 4 C 2.875061 2.469052 1.346710 0.000000 5 C 2.469051 2.875054 2.438143 1.458299 0.000000 6 C 1.473234 2.526869 2.832701 2.438149 1.346711 7 C 1.343556 2.485963 3.780404 4.218110 3.674843 8 C 2.485963 1.343554 2.441759 3.674837 4.218100 9 H 3.499151 2.187585 1.090224 2.129646 3.441763 10 H 3.962723 3.470755 2.134114 1.089140 2.184169 11 H 3.470755 3.962716 3.393660 2.184164 1.089141 12 H 2.187583 3.499147 3.922842 3.441763 2.129642 13 H 2.142606 2.772068 4.220995 4.920047 4.601597 14 H 2.772101 2.142626 3.453552 4.601614 4.920067 15 H 3.486830 2.137719 2.703607 4.045567 4.878933 16 H 2.137714 3.486823 4.664374 4.878940 4.045574 17 S 3.666712 3.667199 4.451934 5.053430 5.052851 18 O 4.245874 4.244616 5.296678 6.084782 6.085455 19 O 4.464537 4.462889 4.872227 5.216839 5.217928 6 7 8 9 10 6 C 0.000000 7 C 2.441766 0.000000 8 C 3.780400 2.940386 0.000000 9 H 3.922847 4.658304 2.638147 0.000000 10 H 3.393667 5.305023 4.573400 2.493130 0.000000 11 H 2.134116 4.573409 5.305012 4.305459 2.457903 12 H 1.090220 2.638155 4.658301 5.012928 4.305460 13 H 3.453542 1.081198 2.698658 4.925086 6.003891 14 H 4.221025 2.698689 1.081203 3.719331 5.562037 15 H 4.664376 4.020241 1.079919 2.439756 4.767018 16 H 2.703613 1.079911 4.020233 5.614139 5.938011 17 S 4.450764 3.681345 3.681812 4.903653 5.881229 18 O 5.298268 3.869782 3.866604 5.676916 6.984499 19 O 4.874619 4.715402 4.711816 5.290324 5.863710 11 12 13 14 15 11 H 0.000000 12 H 2.493128 0.000000 13 H 5.562027 3.719335 0.000000 14 H 6.003912 4.925121 2.079266 0.000000 15 H 5.938002 5.614143 3.720614 1.799643 0.000000 16 H 4.767030 2.439773 1.799649 3.720639 5.100040 17 S 5.880334 4.901729 3.645357 3.645074 4.233570 18 O 6.985443 5.679507 3.453691 3.450540 4.389707 19 O 5.865270 5.294166 4.887985 4.884941 5.156437 16 17 18 19 16 H 0.000000 17 S 4.232568 0.000000 18 O 4.394284 1.406340 0.000000 19 O 5.161802 1.405215 2.629942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012766 0.5653196 0.5373428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8291595665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000367 0.000000 -0.000439 Rot= 1.000000 0.000001 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133517073298E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074957 0.000002463 -0.000088180 2 6 -0.000074537 -0.000002148 -0.000087354 3 6 -0.000045040 0.000003278 -0.000047152 4 6 -0.000010987 -0.000001991 -0.000012591 5 6 -0.000011121 0.000002094 -0.000012850 6 6 -0.000045599 -0.000003217 -0.000047723 7 6 -0.000104957 -0.000002762 -0.000120679 8 6 -0.000103004 0.000002753 -0.000118737 9 1 -0.000003857 0.000000353 -0.000004247 10 1 0.000002363 0.000000461 0.000000423 11 1 0.000002351 -0.000000451 0.000000400 12 1 -0.000003936 -0.000000351 -0.000004319 13 1 -0.000011588 0.000000112 -0.000011756 14 1 -0.000011380 -0.000000105 -0.000011581 15 1 -0.000008586 0.000000191 -0.000010282 16 1 -0.000008830 -0.000000198 -0.000010533 17 16 0.000233514 0.000010923 0.000396589 18 8 -0.000108369 -0.000004795 0.000043283 19 8 0.000388521 -0.000006608 0.000147289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396589 RMS 0.000092275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021626279 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16908 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943317 0.744135 -1.012339 2 6 0 -0.942888 -0.743696 -1.012101 3 6 0 -1.967680 -1.416288 -0.194879 4 6 0 -2.872327 -0.729244 0.528456 5 6 0 -2.872504 0.729052 0.528526 6 6 0 -1.968122 1.416394 -0.194861 7 6 0 -0.058067 1.470518 -1.715065 8 6 0 -0.056846 -1.469797 -1.714114 9 1 0 -1.957877 -2.506399 -0.206999 10 1 0 -3.628382 -1.229164 1.132336 11 1 0 -3.628613 1.228725 1.132545 12 1 0 -1.958619 2.506503 -0.206904 13 1 0 0.716766 1.039925 -2.334115 14 1 0 0.718122 -1.038991 -2.332856 15 1 0 -0.048537 -2.549614 -1.725342 16 1 0 -0.050396 2.550326 -1.726663 17 16 0 2.121679 0.002751 0.890399 18 8 0 3.134809 -0.002464 -0.084998 19 8 0 2.008140 -0.003923 2.291056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875062 2.469061 1.346711 0.000000 5 C 2.469060 2.875054 2.438136 1.458296 0.000000 6 C 1.473237 2.526850 2.832682 2.438143 1.346712 7 C 1.343548 2.485922 3.780375 4.218104 3.674850 8 C 2.485923 1.343546 2.441766 3.674844 4.218092 9 H 3.499126 2.187582 1.090223 2.129646 3.441756 10 H 3.962717 3.470759 2.134116 1.089133 2.184159 11 H 3.470759 3.962709 3.393648 2.184155 1.089134 12 H 2.187580 3.499121 3.922820 3.441755 2.129642 13 H 2.142535 2.771909 4.220849 4.919946 4.601545 14 H 2.771945 2.142557 3.453524 4.601563 4.919967 15 H 3.486802 2.137736 2.703674 4.045633 4.878971 16 H 2.137731 3.486793 4.664372 4.878980 4.045641 17 S 3.682969 3.683512 4.462551 5.060328 5.059677 18 O 4.248350 4.246947 5.295882 6.081959 6.082708 19 O 4.492561 4.490732 4.897121 5.239447 5.240653 6 7 8 9 10 6 C 0.000000 7 C 2.441773 0.000000 8 C 3.780371 2.940315 0.000000 9 H 3.922825 4.658263 2.638155 0.000000 10 H 3.393656 5.305010 4.573408 2.493137 0.000000 11 H 2.134118 4.573417 5.304998 4.305448 2.457889 12 H 1.090217 2.638164 4.658260 5.012903 4.305449 13 H 3.453514 1.081203 2.698441 4.924912 6.003780 14 H 4.220882 2.698476 1.081208 3.719345 5.561998 15 H 4.664375 4.020156 1.079907 2.439839 4.767096 16 H 2.703681 1.079898 4.020148 5.614120 5.938048 17 S 4.461238 3.700550 3.701062 4.913542 5.885521 18 O 5.297653 3.875725 3.872176 5.676269 6.980505 19 O 4.899769 4.742593 4.738601 5.313375 5.883386 11 12 13 14 15 11 H 0.000000 12 H 2.493135 0.000000 13 H 5.561986 3.719349 0.000000 14 H 6.003802 4.924951 2.078918 0.000000 15 H 5.938039 5.614124 3.720361 1.799672 0.000000 16 H 4.767110 2.439857 1.799679 3.720388 5.099941 17 S 5.884514 4.911383 3.667015 3.666684 4.250471 18 O 6.981555 5.679153 3.462951 3.459427 4.394587 19 O 5.885113 5.317633 4.914210 4.910812 5.180918 16 17 18 19 16 H 0.000000 17 S 4.249361 0.000000 18 O 4.399697 1.406363 0.000000 19 O 5.186890 1.405267 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964178 0.5632051 0.5347155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6011388719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze_IRC.chk" B after Tr= -0.000364 0.000001 -0.000431 Rot= 1.000000 0.000001 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133896352957E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068666 0.000002190 -0.000079865 2 6 -0.000068213 -0.000001853 -0.000078975 3 6 -0.000042700 0.000002878 -0.000044402 4 6 -0.000013146 -0.000001729 -0.000014671 5 6 -0.000013291 0.000001844 -0.000014953 6 6 -0.000043301 -0.000002814 -0.000045021 7 6 -0.000094787 -0.000002402 -0.000107937 8 6 -0.000092682 0.000002384 -0.000105844 9 1 -0.000003650 0.000000311 -0.000003978 10 1 0.000001744 0.000000401 0.000000027 11 1 0.000001730 -0.000000390 0.000000002 12 1 -0.000003736 -0.000000310 -0.000004055 13 1 -0.000010366 0.000000104 -0.000010467 14 1 -0.000010140 -0.000000097 -0.000010276 15 1 -0.000007724 0.000000165 -0.000009155 16 1 -0.000007986 -0.000000173 -0.000009425 17 16 0.000220997 0.000011570 0.000370953 18 8 -0.000113766 -0.000005043 0.000041997 19 8 0.000369683 -0.000007036 0.000126043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370953 RMS 0.000086414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024631825 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.41338 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41338 2 -0.01735 -14.16908 3 -0.01731 -13.92478 4 -0.01727 -13.68048 5 -0.01722 -13.43617 6 -0.01717 -13.19187 7 -0.01712 -12.94756 8 -0.01706 -12.70325 9 -0.01700 -12.45894 10 -0.01694 -12.21463 11 -0.01688 -11.97032 12 -0.01681 -11.72601 13 -0.01673 -11.48170 14 -0.01666 -11.23738 15 -0.01658 -10.99307 16 -0.01650 -10.74876 17 -0.01641 -10.50444 18 -0.01632 -10.26013 19 -0.01623 -10.01582 20 -0.01614 -9.77150 21 -0.01604 -9.52719 22 -0.01593 -9.28288 23 -0.01583 -9.03856 24 -0.01572 -8.79425 25 -0.01560 -8.54994 26 -0.01549 -8.30563 27 -0.01536 -8.06131 28 -0.01523 -7.81700 29 -0.01510 -7.57269 30 -0.01495 -7.32838 31 -0.01480 -7.08407 32 -0.01464 -6.83976 33 -0.01447 -6.59545 34 -0.01429 -6.35114 35 -0.01409 -6.10683 36 -0.01388 -5.86251 37 -0.01366 -5.61820 38 -0.01341 -5.37389 39 -0.01315 -5.12959 40 -0.01286 -4.88529 41 -0.01255 -4.64100 42 -0.01221 -4.39672 43 -0.01184 -4.15244 44 -0.01143 -3.90818 45 -0.01098 -3.66392 46 -0.01049 -3.41967 47 -0.00995 -3.17542 48 -0.00935 -2.93117 49 -0.00869 -2.68692 50 -0.00797 -2.44267 51 -0.00718 -2.19841 52 -0.00634 -1.95414 53 -0.00543 -1.70987 54 -0.00448 -1.46559 55 -0.00351 -1.22131 56 -0.00254 -0.97703 57 -0.00162 -0.73275 58 -0.00082 -0.48849 59 -0.00023 -0.24426 60 0.00000 0.00000 61 -0.00030 0.24427 62 -0.00137 0.48850 63 -0.00340 0.73276 64 -0.00647 0.97705 65 -0.01052 1.22134 66 -0.01536 1.46562 67 -0.02077 1.70990 68 -0.02655 1.95418 69 -0.03252 2.19846 70 -0.03854 2.44274 71 -0.04448 2.68702 72 -0.05024 2.93130 73 -0.05572 3.17558 74 -0.06083 3.41985 75 -0.06549 3.66409 76 -0.06965 3.90831 77 -0.07326 4.15245 78 -0.07631 4.39648 79 -0.07884 4.64036 80 -0.08094 4.88414 81 -0.08268 5.12798 82 -0.08415 5.37197 83 -0.08541 5.61603 84 -0.08648 5.86007 85 -0.08741 6.10406 86 -0.08823 6.34802 87 -0.08896 6.59200 88 -0.08963 6.83606 89 -0.09027 7.08020 90 -0.09087 7.32442 91 -0.09146 7.56868 92 -0.09202 7.81296 93 -0.09257 8.05726 94 -0.09311 8.30157 95 -0.09363 8.54587 96 -0.09413 8.79018 97 -0.09462 9.03449 98 -0.09510 9.27881 99 -0.09557 9.52312 100 -0.09602 9.76743 101 -0.09645 10.01174 102 -0.09688 10.25605 103 -0.09729 10.50036 104 -0.09769 10.74468 105 -0.09808 10.98899 106 -0.09845 11.23330 107 -0.09881 11.47761 108 -0.09916 11.72193 109 -0.09950 11.96624 110 -0.09983 12.21055 111 -0.10015 12.45486 112 -0.10045 12.69917 113 -0.10075 12.94349 114 -0.10103 13.18780 115 -0.10131 13.43211 116 -0.10157 13.67643 117 -0.10182 13.92074 118 -0.10207 14.16505 119 -0.10230 14.40936 120 -0.10253 14.65368 121 -0.10274 14.89799 122 -0.10295 15.14230 123 -0.10315 15.38661 124 -0.10334 15.63092 125 -0.10352 15.87524 126 -0.10369 16.11955 127 -0.10385 16.36386 128 -0.10401 16.60817 129 -0.10415 16.85248 130 -0.10429 17.09680 131 -0.10443 17.34111 132 -0.10455 17.58542 133 -0.10467 17.82973 134 -0.10478 18.07405 135 -0.10488 18.31836 136 -0.10498 18.56267 137 -0.10507 18.80698 138 -0.10515 19.05130 139 -0.10523 19.29561 140 -0.10530 19.53992 141 -0.10536 19.78424 142 -0.10542 20.02855 143 -0.10547 20.27287 144 -0.10551 20.51718 145 -0.10555 20.76150 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943317 0.744135 -1.012339 2 6 0 -0.942888 -0.743696 -1.012101 3 6 0 -1.967680 -1.416288 -0.194879 4 6 0 -2.872327 -0.729244 0.528456 5 6 0 -2.872504 0.729052 0.528526 6 6 0 -1.968122 1.416394 -0.194861 7 6 0 -0.058067 1.470518 -1.715065 8 6 0 -0.056846 -1.469797 -1.714114 9 1 0 -1.957877 -2.506399 -0.206999 10 1 0 -3.628382 -1.229164 1.132336 11 1 0 -3.628613 1.228725 1.132545 12 1 0 -1.958619 2.506503 -0.206904 13 1 0 0.716766 1.039925 -2.334115 14 1 0 0.718122 -1.038991 -2.332856 15 1 0 -0.048537 -2.549614 -1.725342 16 1 0 -0.050396 2.550326 -1.726663 17 16 0 2.121679 0.002751 0.890399 18 8 0 3.134809 -0.002464 -0.084998 19 8 0 2.008140 -0.003923 2.291056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875062 2.469061 1.346711 0.000000 5 C 2.469060 2.875054 2.438136 1.458296 0.000000 6 C 1.473237 2.526850 2.832682 2.438143 1.346712 7 C 1.343548 2.485922 3.780375 4.218104 3.674850 8 C 2.485923 1.343546 2.441766 3.674844 4.218092 9 H 3.499126 2.187582 1.090223 2.129646 3.441756 10 H 3.962717 3.470759 2.134116 1.089133 2.184159 11 H 3.470759 3.962709 3.393648 2.184155 1.089134 12 H 2.187580 3.499121 3.922820 3.441755 2.129642 13 H 2.142535 2.771909 4.220849 4.919946 4.601545 14 H 2.771945 2.142557 3.453524 4.601563 4.919967 15 H 3.486802 2.137736 2.703674 4.045633 4.878971 16 H 2.137731 3.486793 4.664372 4.878980 4.045641 17 S 3.682969 3.683512 4.462551 5.060328 5.059677 18 O 4.248350 4.246947 5.295882 6.081959 6.082708 19 O 4.492561 4.490732 4.897121 5.239447 5.240653 6 7 8 9 10 6 C 0.000000 7 C 2.441773 0.000000 8 C 3.780371 2.940315 0.000000 9 H 3.922825 4.658263 2.638155 0.000000 10 H 3.393656 5.305010 4.573408 2.493137 0.000000 11 H 2.134118 4.573417 5.304998 4.305448 2.457889 12 H 1.090217 2.638164 4.658260 5.012903 4.305449 13 H 3.453514 1.081203 2.698441 4.924912 6.003780 14 H 4.220882 2.698476 1.081208 3.719345 5.561998 15 H 4.664375 4.020156 1.079907 2.439839 4.767096 16 H 2.703681 1.079898 4.020148 5.614120 5.938048 17 S 4.461238 3.700550 3.701062 4.913542 5.885521 18 O 5.297653 3.875725 3.872176 5.676269 6.980505 19 O 4.899769 4.742593 4.738601 5.313375 5.883386 11 12 13 14 15 11 H 0.000000 12 H 2.493135 0.000000 13 H 5.561986 3.719349 0.000000 14 H 6.003802 4.924951 2.078918 0.000000 15 H 5.938039 5.614124 3.720361 1.799672 0.000000 16 H 4.767110 2.439857 1.799679 3.720388 5.099941 17 S 5.884514 4.911383 3.667015 3.666684 4.250471 18 O 6.981555 5.679153 3.462951 3.459427 4.394587 19 O 5.885113 5.317633 4.914210 4.910812 5.180918 16 17 18 19 16 H 0.000000 17 S 4.249361 0.000000 18 O 4.399697 1.406363 0.000000 19 O 5.186890 1.405267 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964178 0.5632051 0.5347155 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 1 1 C 1S 0.00105 0.00952 0.39490 -0.29804 -0.30595 2 1PX 0.00116 0.00199 -0.03834 -0.14467 0.00087 3 1PY -0.00022 -0.00093 -0.04477 0.01629 -0.20503 4 1PZ 0.00017 -0.00096 0.03216 0.11373 -0.00184 5 2 C 1S 0.00107 0.00952 0.39488 -0.29802 0.30600 6 1PX 0.00117 0.00199 -0.03836 -0.14469 -0.00074 7 1PY 0.00020 0.00093 0.04477 -0.01635 -0.20502 8 1PZ 0.00017 -0.00096 0.03215 0.11369 0.00191 9 3 C 1S 0.00002 0.00421 0.34878 0.14056 0.37626 10 1PX 0.00024 0.00097 0.00419 -0.14034 0.03200 11 1PY 0.00002 0.00139 0.11781 0.05642 0.00122 12 1PZ -0.00003 -0.00083 -0.00273 0.11194 -0.02497 13 4 C 1S -0.00012 0.00279 0.33118 0.37182 0.17153 14 1PX 0.00002 0.00105 0.09027 0.02341 0.06568 15 1PY 0.00000 0.00039 0.04645 0.06097 -0.11821 16 1PZ 0.00002 -0.00090 -0.07198 -0.01875 -0.05238 17 5 C 1S -0.00012 0.00279 0.33120 0.37184 -0.17152 18 1PX 0.00002 0.00105 0.09028 0.02342 -0.06562 19 1PY 0.00000 -0.00039 -0.04641 -0.06095 -0.11824 20 1PZ 0.00002 -0.00090 -0.07200 -0.01876 0.05239 21 6 C 1S 0.00001 0.00421 0.34881 0.14056 -0.37625 22 1PX 0.00024 0.00097 0.00422 -0.14033 -0.03197 23 1PY -0.00002 -0.00139 -0.11781 -0.05646 0.00120 24 1PZ -0.00003 -0.00083 -0.00275 0.11197 0.02499 25 7 C 1S 0.00152 0.00853 0.19152 -0.33308 -0.30885 26 1PX 0.00074 0.00003 -0.06941 0.05126 0.08713 27 1PY -0.00067 -0.00273 -0.06283 0.08566 0.00884 28 1PZ 0.00064 0.00155 0.05571 -0.04148 -0.06989 29 8 C 1S 0.00155 0.00853 0.19150 -0.33304 0.30887 30 1PX 0.00075 0.00003 -0.06946 0.05134 -0.08718 31 1PY 0.00067 0.00273 0.06281 -0.08564 0.00883 32 1PZ 0.00065 0.00155 0.05565 -0.04141 0.06985 33 9 H 1S 0.00005 0.00141 0.10907 0.03294 0.17366 34 10 H 1S -0.00005 0.00069 0.09721 0.14310 0.06869 35 11 H 1S -0.00005 0.00069 0.09722 0.14311 -0.06869 36 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57 1PZ -0.00243 0.00788 0.00002 0.00313 0.01404 16 17 18 19 20 O O O O O Eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 1 1 C 1S 0.00077 -0.04475 0.05658 -0.00880 0.00104 2 1PX -0.00273 0.13909 -0.24778 -0.11628 0.25659 3 1PY 0.00094 0.01855 -0.23944 0.04385 -0.00602 4 1PZ 0.00962 -0.11142 0.19004 0.09221 0.32589 5 2 C 1S 0.00076 0.04477 0.05654 0.00884 0.00092 6 1PX -0.00273 -0.13923 -0.24791 0.11675 0.25640 7 1PY -0.00094 0.01864 0.23935 0.04408 0.00622 8 1PZ 0.00961 0.11153 0.18979 -0.09168 0.32603 9 3 C 1S 0.00099 0.06406 0.02496 0.07301 -0.00164 10 1PX 0.00878 -0.02191 0.15777 -0.08282 0.22164 11 1PY -0.00199 0.45720 -0.05722 -0.09928 0.00419 12 1PZ -0.00377 0.01947 -0.13098 0.06639 0.28476 13 4 C 1S -0.00066 0.03057 -0.05028 -0.06424 -0.00097 14 1PX -0.00469 0.23859 -0.22229 0.11322 0.21655 15 1PY 0.00426 0.02630 -0.07662 0.01706 -0.01282 16 1PZ 0.00612 -0.18985 0.17317 -0.09012 0.27391 17 5 C 1S -0.00066 -0.03059 -0.05025 0.06423 -0.00098 18 1PX -0.00468 -0.23860 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0.00191 0.09352 0.18486 0.24714 -0.00339 39 15 H 1S 0.00002 0.03108 0.08499 -0.30454 0.00633 40 16 H 1S 0.00000 -0.03104 0.08499 0.30469 0.00582 41 17 S 1S -0.00039 0.00000 -0.00490 0.00000 -0.00587 42 1PX 0.15592 0.00005 0.01754 0.00008 0.03026 43 1PY 0.00025 0.00339 -0.00010 0.00595 -0.00002 44 1PZ -0.33529 0.00002 0.01460 0.00003 0.01743 45 1D 0 -0.03664 0.00000 -0.00156 0.00000 -0.01051 46 1D+1 -0.03591 0.00001 0.00551 0.00002 0.01536 47 1D-1 0.00061 0.00036 -0.00002 0.00110 -0.00002 48 1D+2 0.02152 0.00001 -0.00014 0.00001 0.00111 49 1D-2 -0.00025 0.00014 -0.00002 0.00030 -0.00005 50 18 O 1S -0.33248 -0.00001 0.00177 -0.00001 0.00071 51 1PX -0.47099 0.00002 0.02138 0.00005 0.05087 52 1PY 0.00323 0.00239 -0.00017 0.00378 -0.00019 53 1PZ 0.31258 0.00002 0.00753 0.00003 0.03006 54 19 O 1S 0.33417 0.00001 -0.00847 0.00000 -0.00466 55 1PX 0.05042 0.00006 0.02670 0.00012 0.06160 56 1PY -0.00368 0.00408 -0.00002 0.00903 -0.00009 57 1PZ 0.56138 0.00004 -0.00958 0.00007 0.00636 21 22 23 24 25 O O O O O Eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 1 1 C 1S -0.06504 -0.06449 -0.00131 0.00032 0.02192 2 1PX -0.00920 0.22682 0.00600 -0.00136 0.09762 3 1PY 0.17711 -0.01315 -0.00008 0.01286 -0.36795 4 1PZ 0.01989 -0.18029 -0.00286 0.00285 -0.07453 5 2 C 1S -0.06505 0.06449 0.00130 0.00031 0.02188 6 1PX -0.00901 -0.22680 -0.00598 -0.00131 0.09733 7 1PY -0.17708 -0.01313 0.00014 -0.01286 0.36798 8 1PZ 0.01979 0.18032 0.00281 0.00283 -0.07489 9 3 C 1S 0.07048 0.02182 0.00088 -0.00030 -0.02875 10 1PX 0.16258 0.26668 0.00529 -0.00248 -0.08867 11 1PY -0.16267 0.04746 0.00101 0.01246 -0.29234 12 1PZ -0.11779 -0.21221 -0.00534 -0.00500 0.07039 13 4 C 1S 0.01524 0.02677 0.00041 -0.00055 0.01989 14 1PX -0.00468 -0.22993 -0.00492 -0.00590 0.04895 15 1PY 0.39167 0.00709 0.00038 -0.01401 0.28466 16 1PZ 0.01625 0.18400 0.00344 -0.00520 -0.03860 17 5 C 1S 0.01531 -0.02677 -0.00040 -0.00055 0.01991 18 1PX -0.00468 0.23006 0.00503 -0.00595 0.04908 19 1PY -0.39166 0.00703 0.00013 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0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 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 0.836012 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835997 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841558 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841586 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576387 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.567730 Mulliken charges: 1 1 C 0.053728 2 C 0.053560 3 C -0.174249 4 C -0.133093 5 C -0.132972 6 C -0.174407 7 C -0.369149 8 C -0.369007 9 H 0.152441 10 H 0.148367 11 H 0.148349 12 H 0.152427 13 H 0.163988 14 H 0.164003 15 H 0.158442 16 H 0.158414 17 S 1.143274 18 O -0.576387 19 O -0.567730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053728 2 C 0.053560 3 C -0.021808 4 C 0.015274 5 C 0.015378 6 C -0.021980 7 C -0.046747 8 C -0.046563 17 S 1.143274 18 O -0.576387 19 O -0.567730 APT charges: 1 1 C 0.053728 2 C 0.053560 3 C -0.174249 4 C -0.133093 5 C -0.132972 6 C -0.174407 7 C -0.369149 8 C -0.369007 9 H 0.152441 10 H 0.148367 11 H 0.148349 12 H 0.152427 13 H 0.163988 14 H 0.164003 15 H 0.158442 16 H 0.158414 17 S 1.143274 18 O -0.576387 19 O -0.567730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053728 2 C 0.053560 3 C -0.021808 4 C 0.015274 5 C 0.015378 6 C -0.021980 7 C -0.046747 8 C -0.046563 17 S 1.143274 18 O -0.576387 19 O -0.567730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4965 Y= 0.0257 Z= -0.6503 Tot= 2.5800 N-N= 3.206011388719D+02 E-N=-5.697950208589D+02 KE=-3.403484872720D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189043 -0.895381 2 O -1.121863 -0.873058 3 O -1.094146 -1.101098 4 O -1.017180 -1.019968 5 O -0.994650 -1.002783 6 O -0.906932 -0.907956 7 O -0.840113 -0.851644 8 O -0.771721 -0.772041 9 O -0.737627 -0.582190 10 O -0.723754 -0.732246 11 O -0.632515 -0.623084 12 O -0.609732 -0.576158 13 O -0.596709 -0.609222 14 O -0.562326 -0.375240 15 O -0.547342 -0.372364 16 O -0.542492 -0.357018 17 O -0.531746 -0.524286 18 O -0.528217 -0.496879 19 O -0.510534 -0.527122 20 O -0.497531 -0.491150 21 O -0.490889 -0.487274 22 O -0.452402 -0.442528 23 O -0.442904 -0.264095 24 O -0.441917 -0.261695 25 O -0.430907 -0.438702 26 O -0.404430 -0.419053 27 O -0.403321 -0.415582 28 O -0.352844 -0.239521 29 O -0.323805 -0.358086 30 V -0.033125 -0.311497 31 V -0.016112 -0.111599 32 V 0.013975 -0.076657 33 V 0.033615 -0.272538 34 V 0.034334 -0.267731 35 V 0.089802 -0.236002 36 V 0.112315 0.002803 37 V 0.135372 -0.217724 38 V 0.138515 -0.212095 39 V 0.149485 -0.227468 40 V 0.163506 -0.195484 41 V 0.184975 -0.199272 42 V 0.192496 -0.205130 43 V 0.194110 -0.222466 44 V 0.207364 -0.208130 45 V 0.210345 -0.222041 46 V 0.213362 -0.238137 47 V 0.215395 -0.234771 48 V 0.218523 -0.238090 49 V 0.220342 -0.200917 50 V 0.222639 -0.219949 51 V 0.223674 -0.242325 52 V 0.235630 -0.243744 53 V 0.305937 -0.036799 54 V 0.313181 -0.113555 55 V 0.315887 -0.087410 56 V 0.328452 -0.090410 57 V 0.353980 -0.037955 Total kinetic energy from orbitals=-3.403484872720D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.161 -0.036 70.631 -51.865 -0.057 77.917 This type of calculation cannot be archived. "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 8 minutes 36.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 18:03:05 2017.