Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12588. 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.11579 2.06871 0.95776 C -0.77574 0.80076 0.68213 C -1.41981 -0.00361 -0.3899 C -2.40557 0.44659 -1.17803 H 0.82115 0.69905 2.18028 H -0.64571 2.65309 1.73493 C 0.27024 0.09743 1.45667 C -0.90417 -1.39142 -0.53595 H -2.86171 -0.14437 -1.95934 C -0.39502 -2.05565 0.57744 C 0.21679 -1.28277 1.58566 H -1.19646 -1.94085 -1.43291 H -0.3315 -3.13798 0.60063 H 0.74685 -1.78381 2.39622 H -1.87857 2.61402 0.42266 H -2.82512 1.44027 -1.09833 S 1.61995 0.12247 -0.43762 O 0.79445 -0.81548 -1.21491 O 1.88384 1.51058 -0.6322 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 -1.115791 2.068710 0.957758 2 6 0 -0.775739 0.800763 0.682130 3 6 0 -1.419810 -0.003614 -0.389897 4 6 0 -2.405566 0.446591 -1.178030 5 1 0 0.821147 0.699048 2.180283 6 1 0 -0.645707 2.653091 1.734931 7 6 0 0.270238 0.097431 1.456667 8 6 0 -0.904168 -1.391419 -0.535954 9 1 0 -2.861714 -0.144368 -1.959337 10 6 0 -0.395015 -2.055649 0.577440 11 6 0 0.216787 -1.282772 1.585656 12 1 0 -1.196456 -1.940847 -1.432912 13 1 0 -0.331497 -3.137977 0.600634 14 1 0 0.746851 -1.783810 2.396221 15 1 0 -1.878574 2.614024 0.422657 16 1 0 -2.825119 1.440270 -1.098327 17 16 0 1.619945 0.122470 -0.437619 18 8 0 0.794449 -0.815483 -1.214907 19 8 0 1.883843 1.510583 -0.632202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341378 0.000000 3 C 2.490608 1.486974 0.000000 4 C 2.975967 2.498393 1.339982 0.000000 5 H 2.668758 2.191998 3.481587 4.664084 0.000000 6 H 1.080036 2.134577 3.488870 4.055994 2.483603 7 C 2.460879 1.479409 2.505249 3.771401 1.090442 8 C 3.774712 2.511152 1.487690 2.458605 3.837279 9 H 4.056526 3.495985 2.135893 1.080622 5.604576 10 C 4.204105 2.883574 2.489336 3.658578 3.411233 11 C 3.660936 2.478424 2.866619 4.183945 2.155561 12 H 4.668871 3.488098 2.211479 2.688266 4.908660 13 H 5.277523 3.964551 3.462630 4.507165 4.306581 14 H 4.514479 3.454910 3.952970 5.261910 2.493338 15 H 1.079601 2.138104 2.778981 2.745485 3.747649 16 H 2.746675 2.789078 2.135783 1.081561 4.959229 17 S 3.635819 2.730059 3.042743 4.105850 2.797129 18 O 4.085102 2.945588 2.498543 3.440100 3.717772 19 O 3.440535 3.050359 3.642201 4.452981 3.114159 6 7 8 9 10 6 H 0.000000 7 C 2.729063 0.000000 8 C 4.645620 2.750717 0.000000 9 H 5.136544 4.640762 2.722709 0.000000 10 C 4.855395 2.418957 1.392869 4.021547 0.000000 11 C 4.032021 1.387247 2.401994 4.831160 1.410014 12 H 5.607390 3.828242 1.091713 2.505503 2.167257 13 H 5.909469 3.400403 2.161076 4.681575 1.084438 14 H 4.697086 2.156152 3.387844 5.889006 2.164652 15 H 1.800986 3.466960 4.232254 3.774809 4.902117 16 H 3.774669 4.232310 3.467676 1.803817 4.575484 17 S 4.032021 2.326082 2.944941 4.740474 3.136018 18 O 4.775626 2.871501 1.917806 3.791055 2.483011 19 O 3.647913 2.994010 4.025405 5.198121 4.401640 11 12 13 14 15 11 C 0.000000 12 H 3.397362 0.000000 13 H 2.170868 2.513281 0.000000 14 H 1.090423 4.296901 2.494140 0.000000 15 H 4.574727 4.965407 5.959080 5.488967 0.000000 16 H 4.885889 3.767817 5.483153 5.946892 2.141737 17 S 2.834995 3.630427 3.939113 3.525173 4.380360 18 O 2.897448 2.297319 3.155618 3.739006 4.646309 19 O 3.937106 4.694864 5.294972 4.617047 4.060307 16 17 18 19 16 H 0.000000 17 S 4.683132 0.000000 18 O 4.266531 1.471522 0.000000 19 O 4.732498 1.426311 2.633801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2955301 1.1016493 0.9364228 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.108539411539 3.909295348362 1.809900321580 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 -1.465934260599 1.513222767348 1.289038887025 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 -2.683052060732 -0.006829470244 -0.736798550034 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 -4.545860934581 0.843934683412 -2.226154076323 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 H5 Shell 5 S 6 bf 17 - 17 1.551742944841 1.321009273741 4.120137762186 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 H6 Shell 6 S 6 bf 18 - 18 -1.220209392087 5.013615395624 3.278544449453 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 C7 Shell 7 SP 6 bf 19 - 22 0.510675810699 0.184117906853 2.752701696812 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 23 - 26 -1.708629898119 -2.629400846094 -1.012806279825 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 27 - 27 -5.407855730645 -0.272815982352 -3.702610332030 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.746470168382 -3.884613635340 1.091203458173 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.409668059170 -2.424087770934 2.996455580967 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.260974170048 -3.667669295833 -2.707811252525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.626438543873 -5.929917141294 1.135033766100 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.411343852072 -3.370912373103 4.528201443869 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 -3.549990380360 4.939789464790 0.798705978147 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.338701202812 2.721715857411 -2.075537234354 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 3.061252400337 0.231434759495 -0.826980060547 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 1.501291036545 -1.541039536024 -2.295841506926 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 3.559947347354 2.854588170993 -1.194688640663 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 349.5555515178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953540228545E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58670 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.04181 -0.10382 -0.14568 -0.28327 -0.36015 2 1PX 0.01340 -0.01272 -0.01486 0.00354 -0.05868 3 1PY -0.02798 0.06515 0.07023 0.08497 0.10816 4 1PZ -0.00763 0.01555 0.01749 0.04934 -0.00809 5 2 C 1S 0.12208 -0.26231 -0.25376 -0.26371 -0.35630 6 1PX 0.03358 -0.00490 0.00988 0.11112 -0.06800 7 1PY -0.03010 0.07158 0.01765 -0.11338 -0.12598 8 1PZ -0.01254 0.01807 0.00649 0.07667 -0.13451 9 3 C 1S 0.09643 -0.29670 -0.24432 -0.34323 0.25808 10 1PX 0.03862 -0.04825 0.00090 0.09983 -0.08185 11 1PY -0.00442 0.03580 -0.00903 -0.13130 -0.13769 12 1PZ 0.01846 -0.03499 -0.02842 0.05443 -0.14811 13 4 C 1S 0.02796 -0.12918 -0.14401 -0.36939 0.27123 14 1PX 0.01888 -0.05784 -0.04951 -0.08636 0.05892 15 1PY -0.00558 0.02881 0.01940 0.01332 -0.08019 16 1PZ 0.01251 -0.04589 -0.04694 -0.07870 0.02172 17 5 H 1S 0.04512 -0.06917 -0.06749 0.04975 -0.16008 18 6 H 1S 0.01454 -0.03216 -0.04942 -0.09148 -0.15500 19 7 C 1S 0.13613 -0.25190 -0.18786 0.16743 -0.33903 20 1PX -0.00151 0.06307 0.05363 0.03934 0.04865 21 1PY -0.01138 0.07122 0.01115 -0.16975 -0.05828 22 1PZ -0.05514 0.04925 0.02276 0.03358 0.00313 23 8 C 1S 0.08535 -0.30690 -0.16306 0.07353 0.37936 24 1PX 0.02479 -0.03351 0.03790 0.08468 -0.03943 25 1PY 0.03188 -0.05139 -0.02829 -0.11766 0.01502 26 1PZ 0.02667 -0.07936 -0.05413 0.10504 0.00062 27 9 H 1S 0.00801 -0.04389 -0.04803 -0.13012 0.12841 28 10 C 1S 0.07804 -0.28541 -0.14946 0.33856 0.18679 29 1PX 0.00907 -0.00761 0.01282 0.05066 -0.06063 30 1PY 0.04381 -0.11363 -0.05613 0.06451 0.01346 31 1PZ -0.00471 0.01955 -0.00358 0.05451 -0.11477 32 11 C 1S 0.09749 -0.28303 -0.16295 0.39602 -0.11297 33 1PX -0.00428 0.03994 0.03122 -0.01927 -0.03167 34 1PY 0.03262 -0.04338 -0.03446 -0.00731 -0.12225 35 1PZ -0.03771 0.08731 0.03377 -0.06431 -0.04832 36 12 H 1S 0.02076 -0.09668 -0.05226 0.00665 0.17539 37 13 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07647 38 14 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04955 39 15 H 1S 0.01221 -0.03655 -0.05409 -0.13037 -0.11568 40 16 H 1S 0.00938 -0.04275 -0.05452 -0.15693 0.07424 41 17 S 1S 0.61124 0.09346 0.11894 -0.00070 -0.01374 42 1PX -0.10424 0.14129 -0.14541 0.02205 0.02977 43 1PY 0.13465 0.27098 -0.30284 0.02925 0.03419 44 1PZ -0.12865 -0.01758 -0.14968 0.05175 -0.03985 45 1D 0 -0.03979 -0.02147 0.01107 -0.00166 -0.00920 46 1D+1 0.02007 -0.00940 0.03637 -0.00885 0.00191 47 1D-1 0.01504 -0.02116 0.04635 -0.00977 -0.00683 48 1D+2 -0.05946 -0.04308 0.01944 -0.00414 -0.00795 49 1D-2 0.05841 0.00227 0.02862 -0.00222 0.00451 50 18 O 1S 0.37405 -0.27271 0.59728 -0.10082 0.01969 51 1PX 0.09396 0.01976 0.13304 -0.02328 -0.05901 52 1PY 0.16053 -0.01287 0.12028 -0.03724 -0.02314 53 1PZ 0.11541 -0.08210 0.09268 0.00980 0.00277 54 19 O 1S 0.47367 0.42964 -0.33875 0.05215 0.09466 55 1PX -0.07197 -0.01593 0.00633 0.00253 0.00487 56 1PY -0.25711 -0.15232 0.07580 -0.01189 -0.02036 57 1PZ 0.02070 0.02007 -0.03885 0.01026 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 1 1 C 1S -0.31329 0.32634 0.18663 -0.00416 0.24493 2 1PX -0.01842 -0.05537 0.03907 0.02798 -0.09301 3 1PY 0.03382 0.06702 0.13313 0.01891 0.20265 4 1PZ 0.00026 -0.01790 0.10703 0.02076 0.00345 5 2 C 1S -0.14364 -0.12558 -0.21661 -0.03476 -0.20506 6 1PX 0.04408 -0.13567 0.14330 0.08778 -0.13445 7 1PY -0.15777 0.24445 0.14886 0.02411 0.07252 8 1PZ -0.02107 0.00190 0.22550 0.04800 -0.10416 9 3 C 1S 0.11452 -0.15043 -0.23552 -0.10150 0.18764 10 1PX -0.15812 -0.17225 -0.10655 -0.04913 0.04392 11 1PY 0.10558 0.14107 -0.17718 -0.00794 -0.17910 12 1PZ -0.11524 -0.08501 -0.21661 -0.03612 -0.06272 13 4 C 1S 0.37686 0.25396 0.17506 0.10572 -0.22436 14 1PX 0.01631 -0.06090 -0.11030 -0.06740 0.15782 15 1PY -0.00807 0.06978 -0.04450 0.01531 -0.12660 16 1PZ 0.01200 -0.02088 -0.14250 -0.05516 0.09113 17 5 H 1S 0.11424 -0.11201 0.24348 0.04736 -0.06641 18 6 H 1S -0.13801 0.15017 0.18449 0.01923 0.16158 19 7 C 1S 0.26471 -0.26041 0.27558 0.04584 -0.13657 20 1PX 0.06614 0.04451 0.12063 0.06007 0.12140 21 1PY -0.15825 -0.10308 0.05335 0.10341 -0.22555 22 1PZ 0.07083 0.06083 0.16306 -0.06813 0.08530 23 8 C 1S -0.33547 -0.18358 0.25067 0.03590 0.13538 24 1PX -0.05834 0.05447 -0.02304 -0.03273 -0.13165 25 1PY 0.12474 -0.14170 -0.12683 -0.11891 0.20570 26 1PZ -0.05987 0.06648 -0.16672 0.07626 -0.11324 27 9 H 1S 0.16671 0.11899 0.18435 0.08557 -0.14790 28 10 C 1S -0.24212 0.32345 -0.10590 0.11439 -0.23694 29 1PX 0.09566 0.09880 -0.06961 -0.05357 0.02411 30 1PY 0.02692 -0.08060 -0.00926 -0.05518 0.13168 31 1PZ 0.19831 0.16183 -0.17870 -0.08842 0.07240 32 11 C 1S 0.29884 0.26217 -0.04296 -0.15155 0.21145 33 1PX 0.07647 -0.01656 0.08197 -0.01037 0.11089 34 1PY 0.13490 -0.25074 0.19088 0.00726 0.01522 35 1PZ 0.09299 -0.02093 0.09140 -0.08065 0.13661 36 12 H 1S -0.14882 -0.07830 0.24036 0.01710 0.07500 37 13 H 1S -0.11857 0.19703 -0.04711 0.08135 -0.18728 38 14 H 1S 0.15837 0.17143 -0.00709 -0.11080 0.18938 39 15 H 1S -0.12192 0.20297 0.08704 -0.00997 0.20651 40 16 H 1S 0.16068 0.17272 0.08386 0.07088 -0.19840 41 17 S 1S 0.04863 -0.00908 -0.07795 0.48626 0.16511 42 1PX -0.00663 0.04607 0.00324 -0.00174 0.02102 43 1PY -0.02471 -0.02006 0.01871 -0.05945 -0.01557 44 1PZ 0.02891 -0.06762 0.04457 0.06961 -0.00787 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 47 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 48 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 49 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00178 50 18 O 1S -0.05034 0.05062 0.13600 -0.46263 -0.15588 51 1PX 0.06767 0.08124 -0.09726 0.18368 0.01980 52 1PY 0.04201 -0.00063 -0.08558 0.16083 0.08154 53 1PZ -0.00740 -0.02127 -0.03069 0.16083 0.04600 54 19 O 1S -0.05659 0.04159 0.08325 -0.46898 -0.14907 55 1PX 0.00089 0.01636 0.00748 -0.04843 -0.00602 56 1PY -0.00396 -0.00395 0.03590 -0.22337 -0.09510 57 1PZ 0.00642 -0.01891 0.01488 0.05225 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58670 -0.54655 1 1 C 1S 0.09740 -0.04189 0.04110 -0.01145 -0.00164 2 1PX -0.11128 -0.20704 -0.09409 -0.05518 -0.00447 3 1PY 0.23960 -0.05009 0.27967 -0.16000 0.00215 4 1PZ 0.00742 -0.25400 0.07190 0.00962 -0.07401 5 2 C 1S -0.10777 0.00384 -0.20184 0.07760 0.01244 6 1PX 0.01855 -0.20458 -0.02386 -0.15943 0.02568 7 1PY -0.13196 0.01913 -0.13039 0.00017 0.02385 8 1PZ -0.03499 -0.23201 -0.02454 0.13322 -0.08840 9 3 C 1S -0.10192 -0.05172 0.19245 -0.06074 -0.01379 10 1PX 0.10623 0.03492 -0.17834 -0.09603 0.11202 11 1PY -0.05225 0.28939 0.06650 -0.07540 -0.03541 12 1PZ 0.09402 0.14279 -0.02776 0.15033 0.02890 13 4 C 1S 0.08614 -0.02139 -0.04887 0.00331 -0.00371 14 1PX -0.19246 -0.01485 0.23067 -0.13396 -0.07493 15 1PY 0.13865 0.32315 -0.04152 -0.01137 0.03675 16 1PZ -0.12260 0.13227 0.27545 -0.00276 -0.09415 17 5 H 1S -0.18973 0.04814 0.23819 -0.07847 0.03625 18 6 H 1S 0.10084 -0.21089 0.13457 -0.07779 -0.03602 19 7 C 1S -0.02497 0.03166 0.19434 -0.00668 -0.01796 20 1PX -0.08857 0.18951 0.13263 -0.20741 0.09521 21 1PY -0.22096 -0.18530 0.05529 -0.16334 0.04546 22 1PZ -0.17323 0.10048 0.16706 0.14018 -0.00418 23 8 C 1S -0.01777 0.08542 -0.12931 0.10512 0.04554 24 1PX 0.14268 0.14208 -0.02166 -0.21244 -0.05811 25 1PY 0.10339 -0.26804 -0.00735 -0.15049 0.01229 26 1PZ 0.22023 -0.05088 0.25303 0.11517 0.01720 27 9 H 1S 0.10103 -0.17820 -0.21313 0.04767 0.05549 28 10 C 1S -0.05134 -0.05346 0.17604 -0.04417 -0.02459 29 1PX -0.00532 -0.04677 -0.10284 -0.22716 -0.02613 30 1PY 0.37516 -0.04620 -0.13174 0.11036 -0.09769 31 1PZ -0.05536 -0.27907 -0.07097 -0.06428 -0.05882 32 11 C 1S -0.02568 0.00270 -0.16627 0.06203 -0.01402 33 1PX -0.13842 0.17881 -0.07009 -0.10973 0.13508 34 1PY 0.20488 0.20106 0.15787 0.16873 -0.05283 35 1PZ -0.27301 0.11690 -0.09391 0.12456 0.11952 36 12 H 1S -0.18596 0.13231 -0.20931 0.07818 0.01424 37 13 H 1S -0.26499 -0.00277 0.17100 -0.10621 0.05227 38 14 H 1S -0.25635 0.05643 -0.20646 0.00561 0.12391 39 15 H 1S 0.18189 0.14756 0.13370 -0.03758 0.02825 40 16 H 1S 0.17566 0.20027 -0.09365 0.02900 0.04081 41 17 S 1S -0.03185 0.05673 -0.05919 -0.02813 -0.06487 42 1PX -0.06203 0.02474 0.03830 0.21756 -0.34974 43 1PY -0.01930 0.00617 -0.07840 -0.12508 -0.19341 44 1PZ 0.06153 0.10187 -0.04249 -0.35099 -0.04433 45 1D 0 -0.01043 -0.01005 0.01308 0.02746 0.01870 46 1D+1 -0.00406 -0.01060 0.00632 0.01265 0.03870 47 1D-1 -0.00604 -0.00950 0.02104 0.01384 0.03302 48 1D+2 0.00446 -0.00744 -0.00373 -0.00857 0.04228 49 1D-2 0.00694 0.00214 0.00774 0.01598 -0.00760 50 18 O 1S -0.02524 0.02452 0.01033 -0.07328 -0.25968 51 1PX -0.06850 -0.07695 0.18718 0.42661 0.11839 52 1PY -0.01290 -0.11989 0.01729 0.09789 0.35945 53 1PZ 0.11539 0.05200 -0.02295 -0.17449 0.32369 54 19 O 1S 0.06900 -0.03813 0.11006 0.05872 0.29033 55 1PX -0.01213 0.00791 0.06279 0.18284 -0.17737 56 1PY 0.06420 -0.05234 0.11260 0.00576 0.49731 57 1PZ 0.01495 0.06060 -0.03374 -0.25412 -0.10874 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 1 1 C 1S 0.00514 -0.01667 0.00597 -0.03883 -0.02538 2 1PX 0.13144 -0.00130 -0.08929 0.27784 -0.20259 3 1PY -0.29841 -0.05386 0.22718 0.10768 -0.02143 4 1PZ -0.01437 -0.01384 0.04676 0.35416 -0.26565 5 2 C 1S 0.00136 -0.01615 0.07045 -0.02138 -0.04280 6 1PX -0.06592 -0.09339 0.05943 0.11369 0.08131 7 1PY 0.30194 0.04411 -0.28479 -0.09303 0.06075 8 1PZ 0.07365 -0.05235 -0.04330 0.08592 0.04564 9 3 C 1S -0.02944 0.06386 0.03985 0.01766 -0.04792 10 1PX -0.20834 0.15390 0.11833 -0.05729 0.02201 11 1PY 0.04343 -0.19285 -0.03212 0.09032 -0.09057 12 1PZ -0.15749 0.16787 0.14632 -0.00048 -0.09799 13 4 C 1S 0.00735 0.00820 -0.01622 0.03557 -0.03444 14 1PX 0.16043 -0.20422 -0.12071 0.06113 0.01424 15 1PY -0.19009 0.06473 -0.02428 0.41039 0.23052 16 1PZ 0.08674 -0.11355 -0.11229 0.28399 0.08337 17 5 H 1S -0.03173 0.27624 -0.10786 -0.04787 0.19477 18 6 H 1S -0.08176 -0.02855 0.08714 0.28987 -0.22509 19 7 C 1S -0.05820 -0.05733 0.01956 -0.07287 0.08066 20 1PX 0.11946 0.20905 -0.10592 -0.10235 0.06878 21 1PY -0.08157 0.28576 0.00237 0.11468 0.26492 22 1PZ -0.02407 0.24690 -0.18115 -0.05568 0.03937 23 8 C 1S -0.00237 0.05706 -0.02045 0.08678 0.06668 24 1PX 0.08822 0.06096 -0.09754 0.02727 -0.13658 25 1PY -0.07367 0.24045 0.01336 -0.07870 0.08486 26 1PZ 0.05956 0.35181 -0.18161 -0.02264 -0.23622 27 9 H 1S -0.01996 0.09423 0.10280 -0.31302 -0.16073 28 10 C 1S -0.00796 0.01973 -0.05441 -0.06015 0.00988 29 1PX 0.07388 -0.08715 0.06318 -0.00195 0.15049 30 1PY 0.23088 0.14888 -0.26752 0.15228 0.17530 31 1PZ -0.07601 -0.08064 0.05551 -0.03499 0.33395 32 11 C 1S 0.02837 -0.05016 -0.02262 0.04489 0.00274 33 1PX 0.03660 0.09602 0.08083 0.02836 -0.19222 34 1PY 0.04076 -0.23745 -0.03077 -0.16051 -0.22098 35 1PZ -0.16140 0.19201 0.06371 0.09630 -0.26355 36 12 H 1S -0.03013 -0.28487 0.12000 0.07552 0.18254 37 13 H 1S -0.16431 -0.09946 0.16766 -0.14525 -0.11327 38 14 H 1S -0.07451 0.19906 0.06666 0.14975 -0.14791 39 15 H 1S -0.17434 -0.02115 0.11513 -0.22605 0.19410 40 16 H 1S -0.16846 0.10081 0.00891 0.27114 0.15717 41 17 S 1S 0.08325 0.01492 0.10245 0.01646 0.02615 42 1PX 0.09762 0.14708 0.24779 0.01295 0.07339 43 1PY -0.22115 -0.01622 -0.22170 -0.05160 -0.07821 44 1PZ 0.22385 0.05490 0.19164 -0.01759 -0.04102 45 1D 0 -0.02786 -0.01572 -0.01900 -0.00639 0.01883 46 1D+1 -0.00694 -0.00166 -0.01652 -0.00018 -0.00071 47 1D-1 0.03850 0.01422 0.04613 0.00329 0.00693 48 1D+2 -0.01764 -0.01375 -0.01094 0.00042 0.02013 49 1D-2 0.04272 0.02791 0.04998 0.00845 0.00591 50 18 O 1S -0.03159 0.06166 0.01909 -0.03927 -0.03520 51 1PX 0.14940 0.02166 0.22496 0.03977 0.08639 52 1PY -0.22496 -0.11538 -0.27639 -0.01792 0.03496 53 1PZ 0.30932 0.03261 0.14432 0.08264 -0.03471 54 19 O 1S 0.15554 -0.02210 0.11523 0.02897 0.04481 55 1PX 0.18869 0.15484 0.36817 0.03613 0.13909 56 1PY 0.18119 -0.07426 0.10703 0.03688 0.07088 57 1PZ 0.18307 0.09332 0.19437 -0.02583 -0.06808 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42619 1 1 C 1S -0.00616 0.03414 -0.00243 0.00931 -0.02431 2 1PX -0.14146 0.13489 -0.31053 0.06150 -0.05688 3 1PY -0.02547 -0.22120 -0.08545 0.04159 0.05405 4 1PZ -0.02489 0.13627 0.00961 -0.25347 0.17087 5 2 C 1S -0.01097 -0.05921 -0.01310 0.00028 0.02218 6 1PX -0.04334 -0.19051 -0.05822 0.34521 -0.21433 7 1PY -0.04394 0.19184 -0.08696 0.12188 -0.15431 8 1PZ 0.15222 0.04051 0.38588 -0.00601 -0.05717 9 3 C 1S -0.03453 0.04449 -0.04347 -0.04805 -0.01400 10 1PX -0.22931 0.12092 -0.19127 0.06794 -0.01514 11 1PY -0.12758 -0.22678 -0.13707 -0.01662 0.26745 12 1PZ 0.12681 0.01661 -0.06555 -0.31444 0.14270 13 4 C 1S -0.00685 -0.02526 0.02042 0.02437 0.00176 14 1PX -0.11304 -0.11769 0.01455 0.21325 -0.00318 15 1PY -0.01721 0.25478 -0.02107 0.09303 -0.15155 16 1PZ 0.17756 0.01609 0.16144 -0.03933 -0.06440 17 5 H 1S -0.05401 -0.02149 -0.07529 -0.15509 0.13178 18 6 H 1S -0.07542 0.04707 -0.14557 -0.11028 0.09705 19 7 C 1S -0.02546 -0.01971 0.01615 0.02546 -0.03156 20 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0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833275 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863394 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841049 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830056 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610821 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612413 Mulliken charges: 1 1 C -0.358002 2 C 0.069559 3 C -0.021836 4 C -0.319890 5 H 0.167764 6 H 0.161016 7 C -0.345805 8 C 0.122759 9 H 0.156597 10 C -0.339799 11 C -0.005659 12 H 0.143177 13 H 0.166725 14 H 0.136606 15 H 0.158951 16 H 0.161127 17 S 1.169944 18 O -0.610821 19 O -0.612413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038035 2 C 0.069559 3 C -0.021836 4 C -0.002166 7 C -0.178041 8 C 0.265936 10 C -0.173074 11 C 0.130946 17 S 1.169944 18 O -0.610821 19 O -0.612413 APT charges: 1 1 C -0.358002 2 C 0.069559 3 C -0.021836 4 C -0.319890 5 H 0.167764 6 H 0.161016 7 C -0.345805 8 C 0.122759 9 H 0.156597 10 C -0.339799 11 C -0.005659 12 H 0.143177 13 H 0.166725 14 H 0.136606 15 H 0.158951 16 H 0.161127 17 S 1.169944 18 O -0.610821 19 O -0.612413 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.038035 2 C 0.069559 3 C -0.021836 4 C -0.002166 7 C -0.178041 8 C 0.265936 10 C -0.173074 11 C 0.130946 17 S 1.169944 18 O -0.610821 19 O -0.612413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6160 Y= -1.0776 Z= 1.4841 Tot= 1.9347 N-N= 3.495555515178D+02 E-N=-6.274449036164D+02 KE=-3.453931111866D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168414 -0.927403 2 O -1.107199 -1.027378 3 O -1.071314 -0.931043 4 O -1.014350 -1.021956 5 O -0.990057 -1.003304 6 O -0.899025 -0.909159 7 O -0.848097 -0.862475 8 O -0.772123 -0.773501 9 O -0.748553 -0.638213 10 O -0.716584 -0.719275 11 O -0.633575 -0.629357 12 O -0.607322 -0.580560 13 O -0.601206 -0.604241 14 O -0.586704 -0.497796 15 O -0.546545 -0.405672 16 O -0.539331 -0.464970 17 O -0.525064 -0.511769 18 O -0.518667 -0.434567 19 O -0.510341 -0.528880 20 O -0.490992 -0.485146 21 O -0.471884 -0.380365 22 O -0.454002 -0.435126 23 O -0.443488 -0.394742 24 O -0.433307 -0.382332 25 O -0.426186 -0.355267 26 O -0.402674 -0.386110 27 O -0.369114 -0.361205 28 O -0.350109 -0.281331 29 O -0.307683 -0.336512 30 V -0.030765 -0.281993 31 V -0.015049 -0.177741 32 V 0.022349 -0.140885 33 V 0.028399 -0.244949 34 V 0.044693 -0.247385 35 V 0.084177 -0.212010 36 V 0.101587 -0.068020 37 V 0.133937 -0.221183 38 V 0.138737 -0.224532 39 V 0.152075 -0.239695 40 V 0.166335 -0.180798 41 V 0.173053 -0.214224 42 V 0.188411 -0.249075 43 V 0.195939 -0.212910 44 V 0.208031 -0.210114 45 V 0.209867 -0.233971 46 V 0.211692 -0.217186 47 V 0.214690 -0.225427 48 V 0.219740 -0.241873 49 V 0.222780 -0.243511 50 V 0.227006 -0.244669 51 V 0.228417 -0.232247 52 V 0.238945 -0.253144 53 V 0.275044 -0.067951 54 V 0.285029 -0.126672 55 V 0.290428 -0.107164 56 V 0.297711 -0.108780 57 V 0.326591 -0.045361 Total kinetic energy from orbitals=-3.453931111866D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.766 17.933 123.292 17.781 5.504 75.210 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000223 -0.000000430 0.000000412 2 6 -0.000001617 0.000000412 0.000000664 3 6 -0.000000683 0.000002027 -0.000001198 4 6 0.000001040 0.000000578 -0.000000140 5 1 0.000000006 -0.000000025 0.000000178 6 1 -0.000000160 -0.000000189 -0.000000188 7 6 0.000001379 0.000006728 -0.000002526 8 6 -0.000001220 0.000002417 -0.000004521 9 1 -0.000000067 -0.000000075 -0.000000127 10 6 0.000009264 -0.000001412 0.000005843 11 6 -0.000000855 -0.000007963 -0.000002136 12 1 -0.000002386 -0.000000994 0.000000602 13 1 -0.000001334 -0.000000394 0.000000967 14 1 -0.000000764 0.000000003 0.000000480 15 1 -0.000000092 0.000000154 -0.000000173 16 1 0.000000187 -0.000000130 -0.000000167 17 16 0.000003330 0.000004008 0.000008901 18 8 -0.000006452 -0.000005145 -0.000006944 19 8 0.000000200 0.000000432 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009264 RMS 0.000003012 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 0.3052 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 -1.163056 2.070932 0.973497 2 6 0 -0.824171 0.802214 0.699012 3 6 0 -1.468795 -0.003152 -0.372070 4 6 0 -2.452531 0.450045 -1.161786 5 1 0 0.767580 0.702308 2.203893 6 1 0 -0.694346 2.655113 1.751751 7 6 0 0.209507 0.097111 1.488583 8 6 0 -0.975945 -1.398920 -0.506324 9 1 0 -2.911332 -0.141703 -1.940934 10 6 0 -0.446694 -2.054308 0.590607 11 6 0 0.169981 -1.276754 1.604900 12 1 0 -1.260524 -1.942644 -1.408601 13 1 0 -0.364567 -3.135996 0.613448 14 1 0 0.710504 -1.784695 2.404373 15 1 0 -1.923797 2.617069 0.435979 16 1 0 -2.867039 1.445903 -1.086394 17 16 0 1.575724 0.125811 -0.427617 18 8 0 0.765776 -0.806156 -1.205542 19 8 0 1.838282 1.513440 -0.615162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341577 0.000000 3 C 2.491154 1.487068 0.000000 4 C 2.974803 2.497629 1.340439 0.000000 5 H 2.667276 2.192788 3.483479 4.664820 0.000000 6 H 1.080109 2.135028 3.489521 4.054903 2.480949 7 C 2.458702 1.479556 2.507745 3.772992 1.090585 8 C 3.776871 2.514132 1.486302 2.455322 3.847117 9 H 4.055382 3.495216 2.135754 1.080618 5.605919 10 C 4.204449 2.883394 2.485695 3.655961 3.417029 11 C 3.658232 2.476102 2.866367 4.184968 2.152348 12 H 4.668263 3.488078 2.208937 2.684541 4.915189 13 H 5.280087 3.965862 3.464863 4.513396 4.306257 14 H 4.519236 3.457685 3.953717 5.264632 2.495723 15 H 1.079777 2.138238 2.779483 2.743794 3.746377 16 H 2.745426 2.788426 2.136611 1.081311 4.958767 17 S 3.639716 2.736113 3.047755 4.107429 2.812523 18 O 4.092217 2.956707 2.516505 3.455062 3.728232 19 O 3.441316 3.053122 3.646354 4.454288 3.122724 6 7 8 9 10 6 H 0.000000 7 C 2.725726 0.000000 8 C 4.649019 2.760989 0.000000 9 H 5.135477 4.643087 2.717429 0.000000 10 C 4.856772 2.421893 1.383076 4.017611 0.000000 11 C 4.028424 1.379346 2.405273 4.832780 1.419038 12 H 5.607829 3.836049 1.091203 2.500387 2.161393 13 H 5.911128 3.398295 2.155251 4.687928 1.085042 14 H 4.702278 2.151944 3.386014 5.890570 2.168305 15 H 1.801181 3.465423 4.232555 3.773030 4.901786 16 H 3.773307 4.232598 3.464929 1.803522 4.574044 17 S 4.037354 2.353549 2.973552 4.742927 3.143226 18 O 4.780996 2.895451 1.968214 3.808335 2.500824 19 O 3.649643 3.014073 4.051365 5.201538 4.404977 11 12 13 14 15 11 C 0.000000 12 H 3.401608 0.000000 13 H 2.173822 2.513068 0.000000 14 H 1.090563 4.295192 2.487812 0.000000 15 H 4.572979 4.963204 5.963259 5.494511 0.000000 16 H 4.886656 3.763902 5.490503 5.951557 2.139848 17 S 2.841553 3.644878 3.935471 3.524033 4.381645 18 O 2.911188 2.332108 3.164578 3.740599 4.652619 19 O 3.936634 4.709210 5.289545 4.611635 4.059080 16 17 18 19 16 H 0.000000 17 S 4.681321 0.000000 18 O 4.275898 1.459365 0.000000 19 O 4.729340 1.424650 2.622851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931782 1.0958598 0.9333331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2221626199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.090400 0.004501 0.031450 Rot= 1.000000 -0.000007 -0.000038 -0.000015 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) = 0.917696511203E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130487 -0.000054980 -0.000194459 2 6 -0.000186016 -0.000199399 0.000165244 3 6 -0.000423270 -0.000419775 0.000261277 4 6 0.000224445 0.000201827 -0.000057294 5 1 -0.000141270 0.000001255 0.000143668 6 1 -0.000015221 -0.000008850 0.000004584 7 6 -0.002211872 0.000036808 0.002513385 8 6 -0.004096541 -0.001286097 0.001780723 9 1 -0.000031742 0.000006431 0.000037874 10 6 -0.000346378 -0.000392833 0.000038596 11 6 0.000119613 -0.000061855 0.000394570 12 1 -0.000371319 -0.000110932 0.000153099 13 1 0.000174212 0.000068636 -0.000054041 14 1 0.000106622 -0.000003782 -0.000158355 15 1 0.000055200 0.000015023 -0.000063870 16 1 0.000115300 0.000046538 -0.000090697 17 16 0.002275861 0.001005274 -0.002714009 18 8 0.004017090 0.000936209 -0.002286193 19 8 0.000604800 0.000220499 0.000125900 ------------------------------------------------------------------- Cartesian Forces: Max 0.004096541 RMS 0.001112083 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 = 0.000006794 at pt 18 Maximum DWI gradient std dev = 0.039397782 at pt 21 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 = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.30501 # 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 -1.162391 2.070867 0.972200 2 6 0 -0.825674 0.800889 0.700005 3 6 0 -1.471087 -0.005423 -0.370101 4 6 0 -2.451468 0.451508 -1.162426 5 1 0 0.758584 0.702699 2.213451 6 1 0 -0.695192 2.654807 1.751642 7 6 0 0.196240 0.094876 1.503635 8 6 0 -0.999521 -1.407970 -0.493723 9 1 0 -2.913492 -0.141000 -1.939088 10 6 0 -0.449899 -2.055758 0.588466 11 6 0 0.170987 -1.274471 1.607536 12 1 0 -1.282348 -1.948530 -1.398013 13 1 0 -0.351730 -3.136510 0.610087 14 1 0 0.720875 -1.787539 2.397128 15 1 0 -1.919962 2.618328 0.431253 16 1 0 -2.859306 1.450278 -1.092597 17 16 0 1.580355 0.127343 -0.434204 18 8 0 0.784496 -0.800839 -1.214826 19 8 0 1.841085 1.514730 -0.614621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341757 0.000000 3 C 2.491595 1.487220 0.000000 4 C 2.973326 2.496782 1.340787 0.000000 5 H 2.665095 2.193179 3.485342 4.665198 0.000000 6 H 1.080180 2.135410 3.490075 4.053494 2.477390 7 C 2.456184 1.479387 2.510164 3.774311 1.090650 8 C 3.778593 2.516797 1.484856 2.452136 3.856766 9 H 4.053925 3.494417 2.135564 1.080619 5.607098 10 C 4.205227 2.883415 2.483052 3.654898 3.422001 11 C 3.656889 2.474685 2.866694 4.186759 2.149792 12 H 4.667746 3.488487 2.206330 2.680023 4.923118 13 H 5.282525 3.966840 3.466617 4.519355 4.306170 14 H 4.523761 3.460058 3.954515 5.267591 2.497287 15 H 1.079931 2.138405 2.779879 2.741791 3.744392 16 H 2.743727 2.787613 2.137339 1.081088 4.957616 17 S 3.643887 2.743915 3.055002 4.109864 2.831328 18 O 4.101238 2.970649 2.536514 3.470242 3.743578 19 O 3.442115 3.057681 3.652552 4.456067 3.135155 6 7 8 9 10 6 H 0.000000 7 C 2.722022 0.000000 8 C 4.651928 2.770890 0.000000 9 H 5.134089 4.645257 2.712486 0.000000 10 C 4.858247 2.424924 1.375807 4.015484 0.000000 11 C 4.026196 1.373515 2.408983 4.835008 1.426328 12 H 5.608546 3.844645 1.090842 2.494104 2.156518 13 H 5.912737 3.397139 2.150786 4.694038 1.085417 14 H 4.707052 2.148734 3.385388 5.892579 2.171155 15 H 1.801337 3.463542 4.232478 3.770877 4.902334 16 H 3.771468 4.232481 3.462230 1.803233 4.574222 17 S 4.042785 2.381606 3.002747 4.746719 3.151780 18 O 4.788622 2.922051 2.017749 3.825579 2.520003 19 O 3.651257 3.034553 4.077479 5.205925 4.409582 11 12 13 14 15 11 C 0.000000 12 H 3.405857 0.000000 13 H 2.176080 2.511935 0.000000 14 H 1.090446 4.294406 2.482684 0.000000 15 H 4.572700 4.960742 5.967369 5.500032 0.000000 16 H 4.888522 3.759252 5.497790 5.956454 2.137481 17 S 2.849579 3.665139 3.933985 3.524474 4.382492 18 O 2.926849 2.371201 3.174378 3.744841 4.659868 19 O 3.937874 4.729028 5.286056 4.607655 4.056754 16 17 18 19 16 H 0.000000 17 S 4.679127 0.000000 18 O 4.284829 1.450616 0.000000 19 O 4.725070 1.423156 2.615050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2901136 1.0893981 0.9296812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8261543675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= 0.000011 -0.000031 -0.000004 Rot= 1.000000 0.000009 -0.000028 0.000007 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) = 0.827867704243E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189244 -0.000032790 -0.000380783 2 6 -0.000456971 -0.000385223 0.000372623 3 6 -0.000790429 -0.000662924 0.000567640 4 6 0.000337642 0.000403548 -0.000158310 5 1 -0.000244635 0.000004421 0.000249724 6 1 -0.000022077 -0.000009552 -0.000003359 7 6 -0.003546498 -0.000276196 0.003935319 8 6 -0.006249038 -0.002116200 0.003075065 9 1 -0.000051623 0.000020807 0.000049372 10 6 -0.000614209 -0.000481700 -0.000072210 11 6 0.000167384 0.000110428 0.000587305 12 1 -0.000584698 -0.000175513 0.000251404 13 1 0.000264217 0.000049988 -0.000076400 14 1 0.000193798 -0.000033221 -0.000194115 15 1 0.000101260 0.000028772 -0.000113444 16 1 0.000196886 0.000087434 -0.000151735 17 16 0.003613099 0.001432563 -0.004564910 18 8 0.006454421 0.001535287 -0.003602611 19 8 0.001042228 0.000500071 0.000229424 ------------------------------------------------------------------- Cartesian Forces: Max 0.006454421 RMS 0.001775235 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 = 0.000005548 at pt 14 Maximum DWI gradient std dev = 0.025532623 at pt 25 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 = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.61001 # 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 -1.161708 2.070878 0.970638 2 6 0 -0.827805 0.799305 0.701551 3 6 0 -1.474151 -0.007875 -0.367586 4 6 0 -2.450310 0.453212 -1.163218 5 1 0 0.747464 0.702698 2.224658 6 1 0 -0.696041 2.654611 1.751238 7 6 0 0.182797 0.092761 1.518417 8 6 0 -1.022515 -1.416432 -0.481322 9 1 0 -2.915798 -0.139914 -1.937340 10 6 0 -0.452745 -2.057312 0.587133 11 6 0 0.171848 -1.272944 1.610047 12 1 0 -1.307176 -1.955387 -1.385739 13 1 0 -0.340159 -3.137054 0.607062 14 1 0 0.730531 -1.790153 2.390570 15 1 0 -1.915417 2.619918 0.425667 16 1 0 -2.850554 1.455254 -1.099546 17 16 0 1.585428 0.129170 -0.440879 18 8 0 0.802895 -0.796358 -1.224893 19 8 0 1.844177 1.516454 -0.613940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341938 0.000000 3 C 2.491922 1.487399 0.000000 4 C 2.971646 2.495930 1.341088 0.000000 5 H 2.662597 2.193321 3.487149 4.665373 0.000000 6 H 1.080244 2.135735 3.490516 4.051873 2.473418 7 C 2.453713 1.479119 2.512491 3.775493 1.090709 8 C 3.780065 2.519244 1.483558 2.449316 3.865988 9 H 4.052255 3.493651 2.135395 1.080621 5.608182 10 C 4.206145 2.883405 2.480917 3.654685 3.426316 11 C 3.656277 2.473639 2.867184 4.188834 2.147613 12 H 4.667385 3.489255 2.203933 2.675373 4.931725 13 H 5.284854 3.967574 3.468088 4.525112 4.306185 14 H 4.528172 3.462151 3.955321 5.270659 2.498423 15 H 1.080054 2.138608 2.780154 2.739576 3.742063 16 H 2.741688 2.786707 2.137989 1.080897 4.956047 17 S 3.648200 2.752802 3.063523 4.112658 2.852403 18 O 4.111090 2.986053 2.557659 3.485480 3.761601 19 O 3.442909 3.063382 3.659996 4.458117 3.150019 6 7 8 9 10 6 H 0.000000 7 C 2.718389 0.000000 8 C 4.654493 2.780179 0.000000 9 H 5.132475 4.647332 2.708137 0.000000 10 C 4.859687 2.427760 1.370022 4.014475 0.000000 11 C 4.024781 1.368819 2.412657 4.837486 1.432377 12 H 5.609473 3.853446 1.090630 2.487544 2.152362 13 H 5.914319 3.396432 2.147261 4.700079 1.085779 14 H 4.711665 2.146166 3.385351 5.894897 2.173454 15 H 1.801450 3.461666 4.232259 3.768453 4.903260 16 H 3.769264 4.232179 3.459842 1.802975 4.575204 17 S 4.048250 2.409884 3.031812 4.751088 3.160959 18 O 4.797223 2.949713 2.066279 3.842809 2.539699 19 O 3.652694 3.055165 4.103332 5.210788 4.414774 11 12 13 14 15 11 C 0.000000 12 H 3.409981 0.000000 13 H 2.177851 2.510520 0.000000 14 H 1.090343 4.294189 2.478189 0.000000 15 H 4.573162 4.958282 5.971353 5.505508 0.000000 16 H 4.890795 3.754517 5.504897 5.961355 2.134759 17 S 2.858396 3.688535 3.933736 3.525869 4.382994 18 O 2.943167 2.412802 3.184570 3.750258 4.667388 19 O 3.939993 4.751881 5.283683 4.604448 4.053759 16 17 18 19 16 H 0.000000 17 S 4.676566 0.000000 18 O 4.293386 1.443481 0.000000 19 O 4.720176 1.421780 2.608952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867771 1.0826404 0.9257422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4043108758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000048 -0.000031 0.000023 Rot= 1.000000 0.000018 -0.000020 0.000019 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) = 0.707771318253E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 0.000224129 0.000002507 -0.000551554 2 6 -0.000787748 -0.000548834 0.000632588 3 6 -0.001189590 -0.000826951 0.000880332 4 6 0.000419984 0.000578354 -0.000256578 5 1 -0.000344196 -0.000004900 0.000337105 6 1 -0.000024655 -0.000006075 -0.000015610 7 6 -0.004267197 -0.000442850 0.004576535 8 6 -0.007169332 -0.002406696 0.003708143 9 1 -0.000063642 0.000037992 0.000050958 10 6 -0.000674222 -0.000560831 0.000026877 11 6 0.000178624 0.000042933 0.000679796 12 1 -0.000750874 -0.000220857 0.000349298 13 1 0.000276554 0.000037281 -0.000078521 14 1 0.000219825 -0.000042548 -0.000192786 15 1 0.000141201 0.000043125 -0.000159101 16 1 0.000261819 0.000121036 -0.000199740 17 16 0.004605111 0.001853715 -0.005561278 18 8 0.007567987 0.001531701 -0.004559910 19 8 0.001376223 0.000811898 0.000333446 ------------------------------------------------------------------- Cartesian Forces: Max 0.007567987 RMS 0.002121942 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 = 0.000003916 at pt 67 Maximum DWI gradient std dev = 0.014404669 at pt 24 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 0.91504 # 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 -1.161004 2.070995 0.968759 2 6 0 -0.830720 0.797427 0.703753 3 6 0 -1.478094 -0.010499 -0.364430 4 6 0 -2.449035 0.455201 -1.164206 5 1 0 0.734161 0.702232 2.237464 6 1 0 -0.696799 2.654630 1.750377 7 6 0 0.169221 0.090645 1.532803 8 6 0 -1.044690 -1.424260 -0.469067 9 1 0 -2.918116 -0.138310 -1.935863 10 6 0 -0.455223 -2.058967 0.586567 11 6 0 0.172587 -1.272144 1.612448 12 1 0 -1.334770 -1.963095 -1.371696 13 1 0 -0.330111 -3.137687 0.604480 14 1 0 0.739341 -1.792519 2.384866 15 1 0 -1.910113 2.621857 0.419110 16 1 0 -2.840730 1.460859 -1.107253 17 16 0 1.590919 0.131274 -0.447677 18 8 0 0.820914 -0.792727 -1.235695 19 8 0 1.847597 1.518642 -0.613090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342121 0.000000 3 C 2.492098 1.487566 0.000000 4 C 2.969739 2.495062 1.341359 0.000000 5 H 2.659845 2.193212 3.488826 4.665310 0.000000 6 H 1.080298 2.136014 3.490808 4.050014 2.469161 7 C 2.451414 1.478765 2.514631 3.776510 1.090753 8 C 3.781227 2.521346 1.482400 2.446994 3.874479 9 H 4.050345 3.492907 2.135275 1.080623 5.609126 10 C 4.207229 2.883352 2.479290 3.655343 3.429915 11 C 3.656415 2.472948 2.867846 4.191232 2.145733 12 H 4.667098 3.490278 2.201763 2.670729 4.940696 13 H 5.287102 3.968071 3.469288 4.530666 4.306308 14 H 4.532484 3.463965 3.956165 5.273889 2.499108 15 H 1.080152 2.138845 2.780265 2.737101 3.739459 16 H 2.739264 2.785683 2.138564 1.080748 4.954038 17 S 3.652655 2.762949 3.073414 4.115771 2.875762 18 O 4.121713 3.002990 2.580005 3.500715 3.782230 19 O 3.443693 3.070442 3.668832 4.460458 3.167321 6 7 8 9 10 6 H 0.000000 7 C 2.715022 0.000000 8 C 4.656640 2.788548 0.000000 9 H 5.130607 4.649270 2.704604 0.000000 10 C 4.861153 2.430252 1.365535 4.014650 0.000000 11 C 4.024227 1.365118 2.416114 4.840303 1.437243 12 H 5.610502 3.862118 1.090518 2.480949 2.148857 13 H 5.915951 3.396063 2.144518 4.706100 1.086099 14 H 4.716165 2.144144 3.385752 5.897635 2.175284 15 H 1.801521 3.459910 4.231888 3.765699 4.904575 16 H 3.766640 4.231689 3.457883 1.802755 4.576991 17 S 4.053692 2.438274 3.060486 4.755919 3.170728 18 O 4.806699 2.978193 2.113535 3.859902 2.559791 19 O 3.653820 3.075871 4.128770 5.216056 4.420571 11 12 13 14 15 11 C 0.000000 12 H 3.413891 0.000000 13 H 2.179210 2.508840 0.000000 14 H 1.090244 4.294507 2.474466 0.000000 15 H 4.574378 4.955784 5.975209 5.510946 0.000000 16 H 4.893481 3.749841 5.511793 5.966262 2.131607 17 S 2.867989 3.714814 3.934908 3.528380 4.383099 18 O 2.960082 2.456671 3.195300 3.756954 4.675070 19 O 3.942989 4.777597 5.282641 4.602148 4.050051 16 17 18 19 16 H 0.000000 17 S 4.673580 0.000000 18 O 4.301487 1.437935 0.000000 19 O 4.714653 1.420576 2.604639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831902 1.0756233 0.9215258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9585875145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000105 -0.000028 0.000048 Rot= 1.000000 0.000029 -0.000011 0.000033 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) = 0.573635068389E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-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 0.000241986 0.000040945 -0.000692775 2 6 -0.001109214 -0.000672680 0.000885610 3 6 -0.001541537 -0.000915861 0.001148174 4 6 0.000479921 0.000709615 -0.000340631 5 1 -0.000418576 -0.000018707 0.000395116 6 1 -0.000021651 0.000001364 -0.000031803 7 6 -0.004551132 -0.000573293 0.004709261 8 6 -0.007279278 -0.002404168 0.003956801 9 1 -0.000064492 0.000056396 0.000042555 10 6 -0.000653331 -0.000593296 0.000161706 11 6 0.000164818 -0.000072600 0.000700919 12 1 -0.000847659 -0.000243500 0.000425716 13 1 0.000251363 0.000023740 -0.000070090 14 1 0.000215757 -0.000043660 -0.000171632 15 1 0.000170627 0.000052684 -0.000193489 16 1 0.000306001 0.000139847 -0.000229040 17 16 0.005163025 0.002125322 -0.006060887 18 8 0.007893020 0.001331062 -0.005063476 19 8 0.001600352 0.001056790 0.000427963 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893020 RMS 0.002257637 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 = 0.000002580 at pt 45 Maximum DWI gradient std dev = 0.009819018 at pt 47 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.22008 # 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 -1.160273 2.071217 0.966569 2 6 0 -0.834435 0.795273 0.706614 3 6 0 -1.482884 -0.013263 -0.360644 4 6 0 -2.447628 0.457443 -1.165391 5 1 0 0.719008 0.701291 2.251549 6 1 0 -0.697352 2.654942 1.748942 7 6 0 0.155589 0.088428 1.546724 8 6 0 -1.065936 -1.431491 -0.456903 9 1 0 -2.920237 -0.136143 -1.934830 10 6 0 -0.457412 -2.060693 0.586632 11 6 0 0.173208 -1.271938 1.614749 12 1 0 -1.364406 -1.971396 -1.356104 13 1 0 -0.321547 -3.138432 0.602342 14 1 0 0.747340 -1.794664 2.379969 15 1 0 -1.904156 2.624057 0.411676 16 1 0 -2.830005 1.466935 -1.115533 17 16 0 1.596729 0.133599 -0.454648 18 8 0 0.838590 -0.789788 -1.247004 19 8 0 1.851325 1.521213 -0.612061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342303 0.000000 3 C 2.492113 1.487701 0.000000 4 C 2.967625 2.494178 1.341608 0.000000 5 H 2.656985 2.192907 3.490339 4.665031 0.000000 6 H 1.080342 2.136260 3.490949 4.047938 2.464841 7 C 2.449393 1.478365 2.516543 3.777364 1.090788 8 C 3.782081 2.523063 1.481379 2.445220 3.882073 9 H 4.048212 3.492181 2.135215 1.080620 5.609916 10 C 4.208450 2.883243 2.478083 3.656713 3.432851 11 C 3.657184 2.472532 2.868637 4.193890 2.144071 12 H 4.666819 3.491437 2.199832 2.666270 4.949649 13 H 5.289288 3.968370 3.470263 4.536013 4.306519 14 H 4.536708 3.465531 3.957050 5.277251 2.499417 15 H 1.080231 2.139098 2.780180 2.734359 3.736730 16 H 2.736477 2.784537 2.139060 1.080635 4.951661 17 S 3.657223 2.774329 3.084546 4.119084 2.901063 18 O 4.132881 3.021267 2.603434 3.515889 3.804929 19 O 3.444459 3.078831 3.678964 4.463046 3.186640 6 7 8 9 10 6 H 0.000000 7 C 2.712083 0.000000 8 C 4.658384 2.795854 0.000000 9 H 5.128503 4.651059 2.701967 0.000000 10 C 4.862690 2.432339 1.362043 4.015864 0.000000 11 C 4.024458 1.362180 2.419231 4.843443 1.441126 12 H 5.611530 3.870358 1.090479 2.474608 2.145888 13 H 5.917694 3.395901 2.142373 4.712130 1.086382 14 H 4.720627 2.142546 3.386400 5.900788 2.176754 15 H 1.801558 3.458366 4.231372 3.762607 4.906176 16 H 3.763613 4.231036 3.456386 1.802567 4.579380 17 S 4.059038 2.466660 3.088575 4.760954 3.180987 18 O 4.816739 3.007103 2.159459 3.876743 2.580125 19 O 3.654508 3.096570 4.153667 5.221528 4.426871 11 12 13 14 15 11 C 0.000000 12 H 3.417524 0.000000 13 H 2.180264 2.506999 0.000000 14 H 1.090152 4.295224 2.471475 0.000000 15 H 4.576199 4.953237 5.978903 5.516312 0.000000 16 H 4.896443 3.745393 5.518411 5.971094 2.128026 17 S 2.878254 3.743254 3.937410 3.531956 4.382818 18 O 2.977387 2.502258 3.206576 3.764709 4.682757 19 O 3.946701 4.805501 5.282844 4.600659 4.045731 16 17 18 19 16 H 0.000000 17 S 4.670174 0.000000 18 O 4.309138 1.433613 0.000000 19 O 4.708639 1.419532 2.601828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794451 1.0684265 0.9170871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4965724763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000149 -0.000024 0.000067 Rot= 1.000000 0.000038 -0.000002 0.000045 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) = 0.435729970377E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250686 0.000074112 -0.000795990 2 6 -0.001381746 -0.000752840 0.001099687 3 6 -0.001812613 -0.000947910 0.001350965 4 6 0.000524823 0.000789340 -0.000404147 5 1 -0.000463744 -0.000033390 0.000423137 6 1 -0.000013903 0.000010873 -0.000049644 7 6 -0.004556891 -0.000671193 0.004553230 8 6 -0.006954832 -0.002256137 0.003972028 9 1 -0.000055614 0.000072737 0.000027071 10 6 -0.000605517 -0.000595855 0.000285526 11 6 0.000136492 -0.000183952 0.000683200 12 1 -0.000881902 -0.000246049 0.000476966 13 1 0.000212100 0.000012058 -0.000057710 14 1 0.000197742 -0.000040797 -0.000144984 15 1 0.000188553 0.000056597 -0.000214961 16 1 0.000329782 0.000145872 -0.000241151 17 16 0.005381781 0.002266974 -0.006250707 18 8 0.007773157 0.001089305 -0.005219555 19 8 0.001731643 0.001210254 0.000507038 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773157 RMS 0.002265563 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= -0.0004320725 Current lowest Hessian eigenvalue = 0.0000522834 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007486950 at pt 47 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52515 # 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 -1.159508 2.071538 0.964095 2 6 0 -0.838927 0.792877 0.710105 3 6 0 -1.488454 -0.016135 -0.356268 4 6 0 -2.446078 0.459880 -1.166760 5 1 0 0.702419 0.699892 2.266545 6 1 0 -0.697586 2.655600 1.746854 7 6 0 0.141966 0.086060 1.560155 8 6 0 -1.086258 -1.438186 -0.444793 9 1 0 -2.921959 -0.133429 -1.934380 10 6 0 -0.459403 -2.062473 0.587209 11 6 0 0.173709 -1.272203 1.616969 12 1 0 -1.395332 -1.980025 -1.339246 13 1 0 -0.314326 -3.139292 0.600615 14 1 0 0.754614 -1.796618 2.375774 15 1 0 -1.897684 2.626415 0.403515 16 1 0 -2.818591 1.473296 -1.124187 17 16 0 1.602773 0.136100 -0.461817 18 8 0 0.855974 -0.787385 -1.258633 19 8 0 1.855332 1.524076 -0.610850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342481 0.000000 3 C 2.491976 1.487797 0.000000 4 C 2.965341 2.493280 1.341839 0.000000 5 H 2.654158 2.192464 3.491671 4.664571 0.000000 6 H 1.080376 2.136484 3.490955 4.045684 2.460667 7 C 2.447702 1.477947 2.518212 3.778066 1.090819 8 C 3.782657 2.524403 1.480482 2.443972 3.888715 9 H 4.045896 3.491471 2.135212 1.080610 5.610554 10 C 4.209778 2.883083 2.477215 3.658627 3.435209 11 C 3.658458 2.472325 2.869522 4.196730 2.142579 12 H 4.666493 3.492623 2.198131 2.662134 4.958251 13 H 5.291427 3.968520 3.471068 4.541147 4.306789 14 H 4.540851 3.466888 3.957970 5.280697 2.499444 15 H 1.080298 2.139351 2.779894 2.731369 3.734020 16 H 2.733381 2.783283 2.139479 1.080551 4.949013 17 S 3.661877 2.786873 3.096773 4.122496 2.927876 18 O 4.144409 3.040699 2.627819 3.530957 3.829159 19 O 3.445203 3.088464 3.690253 4.465835 3.207474 6 7 8 9 10 6 H 0.000000 7 C 2.709657 0.000000 8 C 4.659772 2.802084 0.000000 9 H 5.126208 4.652697 2.700196 0.000000 10 C 4.864332 2.434022 1.359305 4.017935 0.000000 11 C 4.025378 1.359821 2.421969 4.846860 1.444217 12 H 5.612476 3.877953 1.090487 2.468743 2.143360 13 H 5.919589 3.395852 2.140682 4.718173 1.086631 14 H 4.725111 2.141272 3.387165 5.904305 2.177953 15 H 1.801568 3.457079 4.230724 3.759207 4.907960 16 H 3.760237 4.230250 3.455327 1.802405 4.582173 17 S 4.064205 2.494961 3.116016 4.765951 3.191669 18 O 4.827075 3.036162 2.204119 3.893208 2.600616 19 O 3.654655 3.117174 4.177981 5.227003 4.433586 11 12 13 14 15 11 C 0.000000 12 H 3.420835 0.000000 13 H 2.181095 2.505102 0.000000 14 H 1.090067 4.296194 2.469129 0.000000 15 H 4.578468 4.950643 5.982412 5.521568 0.000000 16 H 4.899547 3.741303 5.524695 5.975773 2.124059 17 S 2.889099 3.773129 3.941094 3.536481 4.382199 18 O 2.994933 2.548974 3.218365 3.773294 4.690352 19 O 3.950976 4.834884 5.284134 4.599839 4.040943 16 17 18 19 16 H 0.000000 17 S 4.666400 0.000000 18 O 4.316386 1.430192 0.000000 19 O 4.702303 1.418617 2.600229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756206 1.0611114 0.9124744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0245436862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000179 -0.000020 0.000078 Rot= 1.000000 0.000046 0.000006 0.000055 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) = 0.300102941770E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254559 0.000097103 -0.000857860 2 6 -0.001585925 -0.000791176 0.001259472 3 6 -0.001994310 -0.000939654 0.001484545 4 6 0.000557623 0.000817679 -0.000444944 5 1 -0.000482038 -0.000046449 0.000426488 6 1 -0.000003133 0.000020367 -0.000066673 7 6 -0.004396567 -0.000737849 0.004253643 8 6 -0.006437336 -0.002052635 0.003854565 9 1 -0.000040102 0.000084655 0.000008290 10 6 -0.000562292 -0.000579625 0.000379517 11 6 0.000098616 -0.000266803 0.000647074 12 1 -0.000868737 -0.000234436 0.000503775 13 1 0.000171715 0.000003067 -0.000045287 14 1 0.000175416 -0.000036363 -0.000119967 15 1 0.000196016 0.000055515 -0.000224149 16 1 0.000336314 0.000141885 -0.000239725 17 16 0.005364690 0.002310198 -0.006242328 18 8 0.007425674 0.000875006 -0.005143045 19 8 0.001789815 0.001279513 0.000566608 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425674 RMS 0.002200516 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 = 0.000000935 at pt 45 Maximum DWI gradient std dev = 0.005973164 at pt 47 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83023 # 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 -1.158701 2.071940 0.961387 2 6 0 -0.844134 0.790284 0.714174 3 6 0 -1.494714 -0.019086 -0.351363 4 6 0 -2.444379 0.462437 -1.168295 5 1 0 0.684814 0.698075 2.282105 6 1 0 -0.697409 2.656616 1.744093 7 6 0 0.128407 0.083526 1.573102 8 6 0 -1.105733 -1.444419 -0.432716 9 1 0 -2.923117 -0.130245 -1.934598 10 6 0 -0.461295 -2.064292 0.588203 11 6 0 0.174075 -1.272830 1.619123 12 1 0 -1.426887 -1.988761 -1.321419 13 1 0 -0.308272 -3.140258 0.599246 14 1 0 0.761269 -1.798410 2.372146 15 1 0 -1.890844 2.628832 0.394814 16 1 0 -2.806710 1.479754 -1.133029 17 16 0 1.608987 0.138745 -0.469192 18 8 0 0.873127 -0.785380 -1.270456 19 8 0 1.859587 1.527150 -0.609466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342649 0.000000 3 C 2.491707 1.487852 0.000000 4 C 2.962939 2.492380 1.342053 0.000000 5 H 2.651480 2.191937 3.492823 4.663971 0.000000 6 H 1.080402 2.136693 3.490848 4.043307 2.456803 7 C 2.446350 1.477531 2.519646 3.778631 1.090845 8 C 3.783002 2.525409 1.479695 2.443184 3.894431 9 H 4.043452 3.490779 2.135257 1.080594 5.611048 10 C 4.211182 2.882888 2.476612 3.660911 3.437083 11 C 3.660108 2.472270 2.870461 4.199661 2.141230 12 H 4.666092 3.493756 2.196640 2.658404 4.966261 13 H 5.293522 3.968566 3.471745 4.546049 4.307091 14 H 4.544901 3.468072 3.958908 5.284158 2.499278 15 H 1.080355 2.139592 2.779419 2.728182 3.731448 16 H 2.730054 2.781948 2.139827 1.080491 4.946201 17 S 3.666592 2.800476 3.109945 4.125930 2.955771 18 O 4.156167 3.061121 2.653038 3.545889 3.854451 19 O 3.445931 3.099210 3.702539 4.468783 3.229341 6 7 8 9 10 6 H 0.000000 7 C 2.707767 0.000000 8 C 4.660871 2.807316 0.000000 9 H 5.123782 4.654187 2.699183 0.000000 10 C 4.866088 2.435344 1.357136 4.020651 0.000000 11 C 4.026866 1.357905 2.424334 4.850467 1.446687 12 H 5.613291 3.884787 1.090523 2.463488 2.141198 13 H 5.921643 3.395860 2.139336 4.724188 1.086848 14 H 4.729635 2.140249 3.387957 5.908089 2.178946 15 H 1.801559 3.456055 4.229962 3.755563 4.909830 16 H 3.756593 4.229363 3.454642 1.802266 4.585180 17 S 4.069124 2.523120 3.142840 4.770717 3.202737 18 O 4.837503 3.065197 2.247671 3.909188 2.621242 19 O 3.654199 3.137617 4.201736 5.232322 4.440649 11 12 13 14 15 11 C 0.000000 12 H 3.423803 0.000000 13 H 2.181764 2.503237 0.000000 14 H 1.089988 4.297288 2.467316 0.000000 15 H 4.581025 4.948018 5.985710 5.526664 0.000000 16 H 4.902667 3.737647 5.530595 5.980224 2.119787 17 S 2.900444 3.803828 3.945795 3.541807 4.381308 18 O 3.012632 2.596303 3.230625 3.782498 4.697819 19 O 3.955685 4.865123 5.286331 4.599528 4.035841 16 17 18 19 16 H 0.000000 17 S 4.662336 0.000000 18 O 4.323300 1.427418 0.000000 19 O 4.695817 1.417796 2.599578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717805 1.0537190 0.9077267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5472067281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 0.000013 0.000063 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) = 0.170125384614E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-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 0.000255205 0.000107988 -0.000879591 2 6 -0.001717554 -0.000793968 0.001362028 3 6 -0.002093305 -0.000904758 0.001555020 4 6 0.000578446 0.000800457 -0.000463824 5 1 -0.000479131 -0.000056636 0.000412455 6 1 0.000008700 0.000028157 -0.000080700 7 6 -0.004143787 -0.000773885 0.003895963 8 6 -0.005862950 -0.001839992 0.003664944 9 1 -0.000021588 0.000090979 -0.000010194 10 6 -0.000536677 -0.000551651 0.000443598 11 6 0.000053056 -0.000316934 0.000603398 12 1 -0.000824839 -0.000214863 0.000509906 13 1 0.000135429 -0.000003105 -0.000034362 14 1 0.000153053 -0.000031426 -0.000099238 15 1 0.000195090 0.000050920 -0.000223033 16 1 0.000329874 0.000131049 -0.000229169 17 16 0.005201135 0.002286108 -0.006100755 18 8 0.006976389 0.000706480 -0.004931565 19 8 0.001793454 0.001285080 0.000605121 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976389 RMS 0.002096114 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 = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005108000 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.13533 # 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 -1.157850 2.072399 0.958507 2 6 0 -0.849971 0.787542 0.718752 3 6 0 -1.501566 -0.022089 -0.345997 4 6 0 -2.442537 0.465031 -1.169964 5 1 0 0.666564 0.695886 2.297939 6 1 0 -0.696767 2.657960 1.740700 7 6 0 0.114954 0.080841 1.585590 8 6 0 -1.124473 -1.450261 -0.420661 9 1 0 -2.923616 -0.126715 -1.935494 10 6 0 -0.463188 -2.066136 0.589541 11 6 0 0.174279 -1.273721 1.621226 12 1 0 -1.458569 -1.997440 -1.302891 13 1 0 -0.303229 -3.141307 0.598189 14 1 0 0.767391 -1.800058 2.368955 15 1 0 -1.883773 2.631225 0.385770 16 1 0 -2.794560 1.486141 -1.141919 17 16 0 1.615331 0.141508 -0.476763 18 8 0 0.890116 -0.783658 -1.282402 19 8 0 1.864059 1.530368 -0.607926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342806 0.000000 3 C 2.491335 1.487874 0.000000 4 C 2.960480 2.491491 1.342249 0.000000 5 H 2.649028 2.191372 3.493805 4.663277 0.000000 6 H 1.080419 2.136893 3.490654 4.040868 2.453349 7 C 2.445315 1.477131 2.520865 3.779079 1.090869 8 C 3.783167 2.526139 1.479003 2.442763 3.899301 9 H 4.040950 3.490114 2.135339 1.080573 5.611418 10 C 4.212620 2.882669 2.476204 3.663398 3.438565 11 C 3.662005 2.472318 2.871411 4.202585 2.140009 12 H 4.665613 3.494790 2.195338 2.655113 4.973547 13 H 5.295558 3.968541 3.472322 4.550679 4.307400 14 H 4.548828 3.469107 3.959836 5.287552 2.498990 15 H 1.080407 2.139810 2.778784 2.724871 3.729094 16 H 2.726592 2.780568 2.140112 1.080450 4.943329 17 S 3.671358 2.815019 3.123926 4.129344 2.984370 18 O 4.168081 3.082401 2.678990 3.560680 3.880447 19 O 3.446657 3.110920 3.715665 4.471867 3.251831 6 7 8 9 10 6 H 0.000000 7 C 2.706380 0.000000 8 C 4.661748 2.811672 0.000000 9 H 5.121296 4.655537 2.698779 0.000000 10 C 4.867937 2.436365 1.355399 4.023787 0.000000 11 C 4.028786 1.356329 2.426360 4.854156 1.448675 12 H 5.613959 3.890829 1.090575 2.458894 2.139346 13 H 5.923825 3.395891 2.138255 4.730089 1.087039 14 H 4.734173 2.139420 3.388726 5.912012 2.179779 15 H 1.801536 3.455277 4.229113 3.751770 4.911699 16 H 3.752784 4.228409 3.454252 1.802144 4.588237 17 S 4.073754 2.551099 3.169133 4.775131 3.214177 18 O 4.847895 3.094126 2.290312 3.924622 2.642036 19 O 3.653127 3.157848 4.224991 5.237384 4.448016 11 12 13 14 15 11 C 0.000000 12 H 3.426429 0.000000 13 H 2.182314 2.501469 0.000000 14 H 1.089913 4.298407 2.465925 0.000000 15 H 4.583725 4.945393 5.988770 5.531543 0.000000 16 H 4.905691 3.734450 5.536062 5.984382 2.115321 17 S 2.912226 3.834899 3.951363 3.547786 4.380226 18 O 3.030452 2.643863 3.243332 3.792168 4.705177 19 O 3.960731 4.895740 5.289272 4.599591 4.030578 16 17 18 19 16 H 0.000000 17 S 4.658069 0.000000 18 O 4.329961 1.425105 0.000000 19 O 4.689332 1.417040 2.599654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679746 1.0462711 0.9028726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0676990245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 0.000019 0.000068 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) = 0.475458388507E-03 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-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=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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 0.000252487 0.000107031 -0.000865408 2 6 -0.001782071 -0.000769273 0.001411510 3 6 -0.002122822 -0.000853388 0.001572664 4 6 0.000586185 0.000746875 -0.000463235 5 1 -0.000461251 -0.000063625 0.000387643 6 1 0.000019865 0.000033213 -0.000090420 7 6 -0.003844587 -0.000782395 0.003526039 8 6 -0.005299114 -0.001638817 0.003438935 9 1 -0.000003252 0.000091636 -0.000025755 10 6 -0.000531653 -0.000516249 0.000484180 11 6 0.000000875 -0.000338479 0.000558059 12 1 -0.000764112 -0.000192042 0.000500400 13 1 0.000104247 -0.000006887 -0.000025027 14 1 0.000132019 -0.000026491 -0.000082907 15 1 0.000188096 0.000044355 -0.000214009 16 1 0.000314638 0.000116117 -0.000213407 17 16 0.004956779 0.002217881 -0.005867804 18 8 0.006495737 0.000582333 -0.004654499 19 8 0.001757936 0.001248206 0.000623040 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495737 RMS 0.001972287 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004734159 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.44044 # 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 -1.156958 2.072887 0.955530 2 6 0 -0.856343 0.784701 0.723759 3 6 0 -1.508913 -0.025122 -0.340241 4 6 0 -2.440570 0.467575 -1.171734 5 1 0 0.647978 0.693379 2.313819 6 1 0 -0.695646 2.659566 1.736765 7 6 0 0.101648 0.078031 1.597642 8 6 0 -1.142599 -1.455780 -0.408625 9 1 0 -2.923430 -0.122996 -1.937016 10 6 0 -0.465183 -2.067991 0.591177 11 6 0 0.174282 -1.274798 1.623291 12 1 0 -1.490033 -2.005958 -1.283882 13 1 0 -0.299089 -3.142418 0.597425 14 1 0 0.773031 -1.801577 2.366098 15 1 0 -1.876589 2.633533 0.376575 16 1 0 -2.782305 1.492314 -1.150760 17 16 0 1.621783 0.144371 -0.484508 18 8 0 0.907014 -0.782126 -1.294448 19 8 0 1.868719 1.533684 -0.606250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342949 0.000000 3 C 2.490891 1.487870 0.000000 4 C 2.958029 2.490630 1.342429 0.000000 5 H 2.646845 2.190802 3.494633 4.662531 0.000000 6 H 1.080430 2.137083 3.490402 4.038434 2.450349 7 C 2.444555 1.476753 2.521892 3.779426 1.090889 8 C 3.783202 2.526656 1.478392 2.442613 3.903428 9 H 4.038458 3.489482 2.135445 1.080548 5.611686 10 C 4.214046 2.882435 2.475929 3.665938 3.439737 11 C 3.664028 2.472424 2.872332 4.205410 2.138910 12 H 4.665071 3.495706 2.194203 2.652256 4.980056 13 H 5.297508 3.968470 3.472812 4.554988 4.307701 14 H 4.552585 3.470010 3.960723 5.290797 2.498635 15 H 1.080453 2.140004 2.778031 2.721527 3.727003 16 H 2.723100 2.779185 2.140346 1.080422 4.940491 17 S 3.676178 2.830378 3.138598 4.132729 3.013360 18 O 4.180130 3.104438 2.705600 3.575351 3.906892 19 O 3.447407 3.123438 3.729482 4.475079 3.274618 6 7 8 9 10 6 H 0.000000 7 C 2.705431 0.000000 8 C 4.662461 2.815286 0.000000 9 H 5.118822 4.656749 2.698824 0.000000 10 C 4.869834 2.437146 1.353994 4.027126 0.000000 11 C 4.030989 1.355020 2.428088 4.857803 1.450287 12 H 5.614488 3.896106 1.090633 2.454946 2.137758 13 H 5.926076 3.395927 2.137380 4.735764 1.087207 14 H 4.738657 2.138740 3.389439 5.915931 2.180480 15 H 1.801504 3.454709 4.228210 3.747937 4.913496 16 H 3.748923 4.227422 3.454078 1.802037 4.591205 17 S 4.078080 2.578868 3.195004 4.779144 3.225999 18 O 4.858191 3.122927 2.332253 3.939498 2.663072 19 O 3.651479 3.177830 4.247821 5.242157 4.455670 11 12 13 14 15 11 C 0.000000 12 H 3.428731 0.000000 13 H 2.182771 2.499840 0.000000 14 H 1.089843 4.299486 2.464853 0.000000 15 H 4.586438 4.942815 5.991568 5.536143 0.000000 16 H 4.908530 3.731701 5.541051 5.988190 2.110795 17 S 2.924400 3.866046 3.957690 3.554300 4.379041 18 O 3.048414 2.691414 3.256508 3.802213 4.712482 19 O 3.966049 4.926405 5.292840 4.599929 4.025288 16 17 18 19 16 H 0.000000 17 S 4.653690 0.000000 18 O 4.336450 1.423128 0.000000 19 O 4.682972 1.416330 2.600283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642407 1.0387742 0.8979312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5878757991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 0.000024 0.000072 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) = -0.668497783181E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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 0.000245391 0.000095996 -0.000821346 2 6 -0.001789649 -0.000725220 0.001415454 3 6 -0.002097499 -0.000792589 0.001548379 4 6 0.000579749 0.000667414 -0.000446352 5 1 -0.000433737 -0.000067595 0.000356976 6 1 0.000029136 0.000035206 -0.000095331 7 6 -0.003527004 -0.000768261 0.003166302 8 6 -0.004774295 -0.001456224 0.003197561 9 1 0.000012616 0.000087376 -0.000036945 10 6 -0.000545333 -0.000476642 0.000508900 11 6 -0.000056647 -0.000338450 0.000514766 12 1 -0.000696373 -0.000168913 0.000480179 13 1 0.000077434 -0.000008939 -0.000016780 14 1 0.000112405 -0.000021829 -0.000070038 15 1 0.000177062 0.000037020 -0.000199398 16 1 0.000294030 0.000099170 -0.000195331 17 16 0.004675541 0.002121275 -0.005573642 18 8 0.006022027 0.000495527 -0.004355668 19 8 0.001695145 0.001185678 0.000622313 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022027 RMS 0.001840736 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004684047 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 2.74555 # 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 -1.156038 2.073374 0.952535 2 6 0 -0.863151 0.781803 0.729112 3 6 0 -1.516661 -0.028165 -0.334169 4 6 0 -2.438511 0.469988 -1.173565 5 1 0 0.629307 0.690605 2.329569 6 1 0 -0.694071 2.661347 1.732417 7 6 0 0.088522 0.075130 1.609280 8 6 0 -1.160220 -1.461029 -0.396612 9 1 0 -2.922600 -0.119251 -1.939059 10 6 0 -0.467380 -2.069845 0.593088 11 6 0 0.174039 -1.275994 1.625337 12 1 0 -1.521059 -2.014254 -1.264566 13 1 0 -0.295807 -3.143572 0.596960 14 1 0 0.778199 -1.802976 2.363508 15 1 0 -1.869394 2.635714 0.367411 16 1 0 -2.770081 1.498160 -1.159495 17 16 0 1.628338 0.147317 -0.492402 18 8 0 0.923896 -0.780706 -1.306604 19 8 0 1.873539 1.537063 -0.604466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343077 0.000000 3 C 2.490406 1.487847 0.000000 4 C 2.955653 2.489813 1.342591 0.000000 5 H 2.644943 2.190253 3.495326 4.661772 0.000000 6 H 1.080436 2.137264 3.490116 4.036070 2.447804 7 C 2.444018 1.476403 2.522752 3.779687 1.090905 8 C 3.783149 2.527014 1.477852 2.442644 3.906916 9 H 4.036046 3.488892 2.135564 1.080521 5.611871 10 C 4.215414 2.882193 2.475733 3.668402 3.440665 11 C 3.666065 2.472552 2.873188 4.208055 2.137925 12 H 4.664491 3.496502 2.193218 2.649803 4.985794 13 H 5.299335 3.968364 3.473218 4.558920 4.307979 14 H 4.556117 3.470787 3.961539 5.293814 2.498253 15 H 1.080497 2.140172 2.777208 2.718248 3.725186 16 H 2.719684 2.777838 2.140536 1.080405 4.937767 17 S 3.681071 2.846434 3.153863 4.136105 3.042489 18 O 4.192327 3.127157 2.732813 3.589947 3.933610 19 O 3.448219 3.136610 3.743855 4.478426 3.297448 6 7 8 9 10 6 H 0.000000 7 C 2.704835 0.000000 8 C 4.663051 2.818287 0.000000 9 H 5.116425 4.657827 2.699165 0.000000 10 C 4.871718 2.437743 1.352845 4.030470 0.000000 11 C 4.033329 1.353923 2.429560 4.861291 1.451604 12 H 5.614896 3.900675 1.090691 2.451590 2.136401 13 H 5.928319 3.395960 2.136667 4.741091 1.087355 14 H 4.742998 2.138175 3.390082 5.919706 2.181072 15 H 1.801467 3.454311 4.227287 3.744180 4.915166 16 H 3.745128 4.226434 3.454047 1.801944 4.593978 17 S 4.082126 2.606398 3.220560 4.782773 3.238229 18 O 4.868387 3.151616 2.373703 3.953866 2.684466 19 O 3.649337 3.197531 4.270298 5.246663 4.463611 11 12 13 14 15 11 C 0.000000 12 H 3.430732 0.000000 13 H 2.183154 2.498375 0.000000 14 H 1.089777 4.300482 2.464017 0.000000 15 H 4.589058 4.940332 5.994081 5.540407 0.000000 16 H 4.911117 3.729362 5.545524 5.991606 2.106350 17 S 2.936940 3.897093 3.964719 3.561264 4.377845 18 O 3.066574 2.738835 3.270225 3.812609 4.719822 19 O 3.971600 4.956903 5.296964 4.600488 4.020090 16 17 18 19 16 H 0.000000 17 S 4.649288 0.000000 18 O 4.342849 1.421404 0.000000 19 O 4.676834 1.415654 2.601321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2606072 1.0312236 0.8929134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1086347328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 0.000028 0.000074 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) = -0.172842488126E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-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 0.000232696 0.000077373 -0.000754287 2 6 -0.001751977 -0.000669034 0.001382588 3 6 -0.002030980 -0.000727148 0.001492250 4 6 0.000558806 0.000572353 -0.000416549 5 1 -0.000400591 -0.000068954 0.000323725 6 1 0.000035827 0.000034378 -0.000095620 7 6 -0.003207746 -0.000736908 0.002826520 8 6 -0.004297003 -0.001293019 0.002953166 9 1 0.000024713 0.000079384 -0.000043400 10 6 -0.000573899 -0.000435620 0.000524463 11 6 -0.000117888 -0.000324140 0.000476141 12 1 -0.000627746 -0.000147026 0.000453285 13 1 0.000053914 -0.000009939 -0.000009040 14 1 0.000093973 -0.000017640 -0.000059468 15 1 0.000163504 0.000029762 -0.000181190 16 1 0.000270532 0.000081683 -0.000176742 17 16 0.004385001 0.002006886 -0.005241411 18 8 0.005574768 0.000438290 -0.004060183 19 8 0.001614098 0.001109322 0.000605753 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574768 RMS 0.001708368 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004814873 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.05067 # 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 -1.155111 2.073828 0.949603 2 6 0 -0.870298 0.778889 0.734726 3 6 0 -1.524722 -0.031198 -0.327852 4 6 0 -2.436404 0.472199 -1.175415 5 1 0 0.610756 0.687617 2.345044 6 1 0 -0.692100 2.663204 1.727809 7 6 0 0.075611 0.072169 1.620514 8 6 0 -1.177427 -1.466049 -0.384627 9 1 0 -2.921221 -0.115640 -1.941487 10 6 0 -0.469874 -2.071689 0.595269 11 6 0 0.173502 -1.277264 1.627385 12 1 0 -1.551516 -2.022294 -1.245078 13 1 0 -0.293390 -3.144759 0.596832 14 1 0 0.782871 -1.804264 2.361156 15 1 0 -1.862280 2.637741 0.358443 16 1 0 -2.757999 1.503593 -1.168089 17 16 0 1.635003 0.150333 -0.500416 18 8 0 0.940843 -0.779330 -1.318903 19 8 0 1.878495 1.540481 -0.602601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343189 0.000000 3 C 2.489908 1.487812 0.000000 4 C 2.953410 2.489054 1.342734 0.000000 5 H 2.643316 2.189743 3.495903 4.661032 0.000000 6 H 1.080439 2.137431 3.489815 4.033834 2.445681 7 C 2.443651 1.476081 2.523466 3.779876 1.090917 8 C 3.783041 2.527257 1.477374 2.442779 3.909857 9 H 4.033772 3.488350 2.135687 1.080494 5.611990 10 C 4.216683 2.881941 2.475573 3.670685 3.441401 11 C 3.668026 2.472674 2.873951 4.210453 2.137050 12 H 4.663902 3.497186 2.192370 2.647711 4.990793 13 H 5.301006 3.968230 3.473540 4.562428 4.308229 14 H 4.559369 3.471443 3.962261 5.296541 2.497870 15 H 1.080536 2.140316 2.776362 2.715127 3.723637 16 H 2.716439 2.776566 2.140690 1.080394 4.935224 17 S 3.686071 2.863074 3.169637 4.139514 3.071546 18 O 4.204717 3.150503 2.760596 3.604540 3.960479 19 O 3.449139 3.150291 3.758663 4.481930 3.320113 6 7 8 9 10 6 H 0.000000 7 C 2.704505 0.000000 8 C 4.663546 2.820782 0.000000 9 H 5.114166 4.658769 2.699673 0.000000 10 C 4.873525 2.438198 1.351898 4.033654 0.000000 11 C 4.035670 1.352996 2.430811 4.864517 1.452689 12 H 5.615207 3.904605 1.090746 2.448757 2.135244 13 H 5.930473 3.395985 2.136083 4.745959 1.087487 14 H 4.747097 2.137702 3.390646 5.923216 2.181568 15 H 1.801426 3.454042 4.226378 3.740607 4.916668 16 H 3.741506 4.225474 3.454098 1.801860 4.596476 17 S 4.085941 2.633659 3.245900 4.786085 3.250910 18 O 4.878523 3.180228 2.414854 3.967825 2.706357 19 O 3.646817 3.216920 4.292481 5.250964 4.471857 11 12 13 14 15 11 C 0.000000 12 H 3.432462 0.000000 13 H 2.183476 2.497086 0.000000 14 H 1.089716 4.301374 2.463352 0.000000 15 H 4.591501 4.937995 5.996295 5.544285 0.000000 16 H 4.913404 3.727387 5.549453 5.994601 2.102119 17 S 2.949840 3.927943 3.972441 3.568637 4.376738 18 O 3.085022 2.786084 3.284604 3.823385 4.727300 19 O 3.977377 4.987096 5.301623 4.601257 4.015095 16 17 18 19 16 H 0.000000 17 S 4.644951 0.000000 18 O 4.349243 1.419878 0.000000 19 O 4.670997 1.415006 2.602653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570945 1.0236068 0.8878236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6301906651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 0.000030 0.000075 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) = -0.270546906251E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=1.67D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-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 0.000213442 0.000053896 -0.000671231 2 6 -0.001680419 -0.000606661 0.001321634 3 6 -0.001934994 -0.000660375 0.001413147 4 6 0.000524045 0.000470780 -0.000377076 5 1 -0.000364586 -0.000068149 0.000289915 6 1 0.000039714 0.000031319 -0.000091940 7 6 -0.002896557 -0.000693419 0.002510133 8 6 -0.003866556 -0.001147485 0.002712902 9 1 0.000032581 0.000068985 -0.000045523 10 6 -0.000612991 -0.000395627 0.000535999 11 6 -0.000181052 -0.000301989 0.000443983 12 1 -0.000561640 -0.000127049 0.000422666 13 1 0.000032809 -0.000010449 -0.000001382 14 1 0.000076513 -0.000014072 -0.000050257 15 1 0.000148450 0.000023056 -0.000160984 16 1 0.000245789 0.000064668 -0.000158592 17 16 0.004101358 0.001881982 -0.004889276 18 8 0.005162424 0.000403618 -0.003780681 19 8 0.001521668 0.001026972 0.000576562 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162424 RMS 0.001579300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005027760 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.35580 # 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 -1.154209 2.074220 0.946812 2 6 0 -0.877692 0.775991 0.740520 3 6 0 -1.533017 -0.034206 -0.321361 4 6 0 -2.434303 0.474150 -1.177241 5 1 0 0.592506 0.684467 2.360117 6 1 0 -0.689817 2.665038 1.723099 7 6 0 0.062949 0.069182 1.631345 8 6 0 -1.194290 -1.470872 -0.372683 9 1 0 -2.919423 -0.112298 -1.944150 10 6 0 -0.472759 -2.073521 0.597736 11 6 0 0.172615 -1.278571 1.629465 12 1 0 -1.581318 -2.030063 -1.225529 13 1 0 -0.291888 -3.145980 0.597104 14 1 0 0.786994 -1.805455 2.359044 15 1 0 -1.855338 2.639599 0.349821 16 1 0 -2.746162 1.508550 -1.176512 17 16 0 1.641794 0.153405 -0.508523 18 8 0 0.957933 -0.777941 -1.331388 19 8 0 1.883564 1.543923 -0.600688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343286 0.000000 3 C 2.489421 1.487770 0.000000 4 C 2.951350 2.488364 1.342860 0.000000 5 H 2.641942 2.189282 3.496378 4.660334 0.000000 6 H 1.080439 2.137583 3.489516 4.031774 2.443933 7 C 2.443407 1.475789 2.524055 3.780003 1.090924 8 C 3.782902 2.527419 1.476949 2.442960 3.912329 9 H 4.031687 3.487861 2.135806 1.080468 5.612058 10 C 4.217817 2.881679 2.475418 3.672713 3.441987 11 C 3.669835 2.472770 2.874604 4.212559 2.136277 12 H 4.663327 3.497767 2.191643 2.645939 4.995101 13 H 5.302488 3.968071 3.473776 4.565477 4.308444 14 H 4.562296 3.471982 3.962871 5.298931 2.497506 15 H 1.080571 2.140437 2.775537 2.712248 3.722334 16 H 2.713448 2.775398 2.140817 1.080388 4.932906 17 S 3.691227 2.880196 3.185851 4.143021 3.100343 18 O 4.217364 3.174433 2.788929 3.619221 3.987403 19 O 3.450222 3.164347 3.773796 4.485622 3.342433 6 7 8 9 10 6 H 0.000000 7 C 2.704357 0.000000 8 C 4.663963 2.822860 0.000000 9 H 5.112090 4.659575 2.700244 0.000000 10 C 4.875193 2.438546 1.351112 4.036551 0.000000 11 C 4.037897 1.352209 2.431872 4.867404 1.453588 12 H 5.615439 3.907962 1.090794 2.446378 2.134264 13 H 5.932465 3.396002 2.135604 4.750278 1.087604 14 H 4.750864 2.137300 3.391130 5.926364 2.181982 15 H 1.801383 3.453863 4.225513 3.737314 4.917976 16 H 3.738150 4.224564 3.454186 1.801786 4.598646 17 S 4.089602 2.660617 3.271100 4.789188 3.264099 18 O 4.888668 3.208801 2.455877 3.981513 2.728906 19 O 3.644060 3.235965 4.314412 5.255153 4.480444 11 12 13 14 15 11 C 0.000000 12 H 3.433949 0.000000 13 H 2.183746 2.495976 0.000000 14 H 1.089658 4.302152 2.462808 0.000000 15 H 4.593707 4.935844 5.998204 5.547738 0.000000 16 H 4.915364 3.725727 5.552821 5.997164 2.098221 17 S 2.963113 3.958545 3.980889 3.576417 4.375824 18 O 3.103870 2.833163 3.299810 3.834618 4.735032 19 O 3.983391 5.016892 5.306833 4.602261 4.010406 16 17 18 19 16 H 0.000000 17 S 4.640773 0.000000 18 O 4.355725 1.418513 0.000000 19 O 4.665531 1.414385 2.604182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2537169 1.0159079 0.8826605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1523072456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 0.000031 0.000075 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) = -0.360274401089E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.71D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187205 0.000028153 -0.000578724 2 6 -0.001585107 -0.000542702 0.001240687 3 6 -0.001819214 -0.000594619 0.001318689 4 6 0.000477138 0.000370052 -0.000330905 5 1 -0.000327560 -0.000065596 0.000256768 6 1 0.000040906 0.000026775 -0.000085187 7 6 -0.002598974 -0.000642107 0.002217755 8 6 -0.003478669 -0.001017273 0.002480765 9 1 0.000036377 0.000057425 -0.000044143 10 6 -0.000658374 -0.000358624 0.000546897 11 6 -0.000244279 -0.000277050 0.000419259 12 1 -0.000499719 -0.000109165 0.000390283 13 1 0.000013573 -0.000010878 0.000006400 14 1 0.000059948 -0.000011229 -0.000041749 15 1 0.000132559 0.000017121 -0.000140030 16 1 0.000220834 0.000048816 -0.000141279 17 16 0.003833244 0.001751742 -0.004531435 18 8 0.004786984 0.000385545 -0.003522049 19 8 0.001423126 0.000943614 0.000537996 ------------------------------------------------------------------- Cartesian Forces: Max 0.004786984 RMS 0.001455988 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005259227 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.66092 # 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 -1.153377 2.074524 0.944234 2 6 0 -0.885248 0.773136 0.746415 3 6 0 -1.541471 -0.037170 -0.314763 4 6 0 -2.432271 0.475799 -1.178996 5 1 0 0.574722 0.681206 2.374668 6 1 0 -0.687327 2.666764 1.718441 7 6 0 0.050576 0.066195 1.641761 8 6 0 -1.210854 -1.475516 -0.360794 9 1 0 -2.917357 -0.109333 -1.946898 10 6 0 -0.476125 -2.075343 0.600514 11 6 0 0.171323 -1.279898 1.631615 12 1 0 -1.610402 -2.037547 -1.206017 13 1 0 -0.291379 -3.147244 0.597858 14 1 0 0.790500 -1.806566 2.357202 15 1 0 -1.848660 2.641274 0.341677 16 1 0 -2.734663 1.512987 -1.184732 17 16 0 1.648729 0.156521 -0.516701 18 8 0 0.975242 -0.776487 -1.344109 19 8 0 1.888725 1.547376 -0.598754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343367 0.000000 3 C 2.488964 1.487724 0.000000 4 C 2.949508 2.487750 1.342968 0.000000 5 H 2.640796 2.188875 3.496766 4.659693 0.000000 6 H 1.080439 2.137717 3.489232 4.029926 2.442508 7 C 2.443242 1.475526 2.524536 3.780077 1.090926 8 C 3.782748 2.527522 1.476572 2.443143 3.914394 9 H 4.029826 3.487428 2.135916 1.080444 5.612085 10 C 4.218792 2.881407 2.475245 3.674438 3.442451 11 C 3.671440 2.472827 2.875138 4.214346 2.135600 12 H 4.662786 3.498254 2.191025 2.644448 4.998769 13 H 5.303761 3.967888 3.473926 4.568049 4.308621 14 H 4.564865 3.472410 3.963363 5.300957 2.497173 15 H 1.080601 2.140540 2.774769 2.709673 3.721250 16 H 2.710772 2.774355 2.140921 1.080385 4.930844 17 S 3.696601 2.897709 3.202447 4.146702 3.128706 18 O 4.230342 3.198914 2.817798 3.634093 4.014298 19 O 3.451533 3.178656 3.789153 4.489540 3.364237 6 7 8 9 10 6 H 0.000000 7 C 2.704319 0.000000 8 C 4.664310 2.824589 0.000000 9 H 5.110231 4.660248 2.700803 0.000000 10 C 4.876674 2.438810 1.350456 4.039074 0.000000 11 C 4.039921 1.351536 2.432770 4.869900 1.454335 12 H 5.615609 3.910808 1.090834 2.444390 2.133440 13 H 5.934237 3.396006 2.135210 4.753993 1.087709 14 H 4.754227 2.136955 3.391535 5.929088 2.182323 15 H 1.801339 3.453744 4.224716 3.734371 4.919077 16 H 3.735131 4.223722 3.454276 1.801719 4.600457 17 S 4.093206 2.687231 3.296220 4.792211 3.277864 18 O 4.898911 3.237367 2.496911 3.995094 2.752281 19 O 3.641218 3.254627 4.336115 5.259334 4.489416 11 12 13 14 15 11 C 0.000000 12 H 3.435219 0.000000 13 H 2.183970 2.495038 0.000000 14 H 1.089604 4.302815 2.462351 0.000000 15 H 4.595635 4.933912 5.999808 5.550746 0.000000 16 H 4.916988 3.724339 5.555629 5.999292 2.094746 17 S 2.976791 3.988862 3.990128 3.584632 4.375219 18 O 3.123242 2.880086 3.316030 3.846413 4.743141 19 O 3.989673 5.046219 5.312644 4.603553 4.006129 16 17 18 19 16 H 0.000000 17 S 4.636851 0.000000 18 O 4.362394 1.417284 0.000000 19 O 4.660501 1.413792 2.605829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504833 1.0081096 0.8774190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6744903736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000210 -0.000041 0.000101 Rot= 1.000000 0.000068 0.000031 0.000074 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) = -0.442451998629E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154210 0.000002358 -0.000482517 2 6 -0.001474617 -0.000480508 0.001146899 3 6 -0.001691384 -0.000531586 0.001215299 4 6 0.000420501 0.000275628 -0.000280692 5 1 -0.000290732 -0.000061667 0.000225029 6 1 0.000039725 0.000021472 -0.000076330 7 6 -0.002318099 -0.000586411 0.001948967 8 6 -0.003128226 -0.000900140 0.002258819 9 1 0.000036645 0.000045742 -0.000040227 10 6 -0.000706113 -0.000325975 0.000558954 11 6 -0.000305779 -0.000252935 0.000402113 12 1 -0.000442644 -0.000093334 0.000357360 13 1 -0.000004043 -0.000011475 0.000014357 14 1 0.000044317 -0.000009164 -0.000033560 15 1 0.000116262 0.000012017 -0.000119282 16 1 0.000196303 0.000034581 -0.000124905 17 16 0.003584461 0.001620025 -0.004178766 18 8 0.004446677 0.000379073 -0.003284635 19 8 0.001322535 0.000862298 0.000493116 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446677 RMS 0.001339856 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005466483 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.96603 # 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 -1.152665 2.074718 0.941932 2 6 0 -0.892887 0.770348 0.752340 3 6 0 -1.550015 -0.040078 -0.308120 4 6 0 -2.430375 0.477119 -1.180636 5 1 0 0.557561 0.677887 2.388582 6 1 0 -0.684748 2.668309 1.713975 7 6 0 0.038536 0.063235 1.651744 8 6 0 -1.227140 -1.479995 -0.348983 9 1 0 -2.915184 -0.106821 -1.949588 10 6 0 -0.480055 -2.077164 0.603642 11 6 0 0.169573 -1.281235 1.633877 12 1 0 -1.638706 -2.044735 -1.186640 13 1 0 -0.291959 -3.148571 0.599187 14 1 0 0.793308 -1.807620 2.355680 15 1 0 -1.842349 2.642754 0.334129 16 1 0 -2.723598 1.516879 -1.192707 17 16 0 1.655832 0.159667 -0.524928 18 8 0 0.992837 -0.774926 -1.357108 19 8 0 1.893961 1.550832 -0.596830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343433 0.000000 3 C 2.488549 1.487677 0.000000 4 C 2.947907 2.487217 1.343060 0.000000 5 H 2.639850 2.188524 3.497078 4.659118 0.000000 6 H 1.080439 2.137831 3.488971 4.028312 2.441354 7 C 2.443124 1.475291 2.524923 3.780105 1.090924 8 C 3.782590 2.527584 1.476238 2.443300 3.916105 9 H 4.028209 3.487051 2.136014 1.080423 5.612080 10 C 4.219593 2.881122 2.475044 3.675834 3.442813 11 C 3.672809 2.472837 2.875554 4.215807 2.135012 12 H 4.662290 3.498654 2.190506 2.643204 5.001847 13 H 5.304813 3.967681 3.473995 4.570145 4.308758 14 H 4.567061 3.472732 3.963736 5.302612 2.496879 15 H 1.080626 2.140627 2.774081 2.707445 3.720356 16 H 2.708449 2.773449 2.141005 1.080382 4.929051 17 S 3.702264 2.915530 3.219373 4.150641 3.156468 18 O 4.243729 3.223910 2.847188 3.649266 4.041079 19 O 3.453140 3.193108 3.804644 4.493726 3.385362 6 7 8 9 10 6 H 0.000000 7 C 2.704335 0.000000 8 C 4.664591 2.826023 0.000000 9 H 5.108609 4.660791 2.701303 0.000000 10 C 4.877935 2.439008 1.349904 4.041174 0.000000 11 C 4.041681 1.350959 2.433526 4.871981 1.454958 12 H 5.615727 3.913196 1.090865 2.442744 2.132752 13 H 5.935750 3.395998 2.134886 4.757080 1.087802 14 H 4.757140 2.136657 3.391866 5.931355 2.182601 15 H 1.801296 3.453658 4.224000 3.731823 4.919970 16 H 3.732493 4.222957 3.454346 1.801659 4.601901 17 S 4.096864 2.713457 3.321291 4.795296 3.292278 18 O 4.909350 3.265945 2.538058 4.008744 2.776648 19 O 3.638449 3.272863 4.357592 5.263615 4.498826 11 12 13 14 15 11 C 0.000000 12 H 3.436295 0.000000 13 H 2.184156 2.494266 0.000000 14 H 1.089553 4.303365 2.461955 0.000000 15 H 4.597267 4.932217 6.001117 5.553304 0.000000 16 H 4.918278 3.723187 5.557893 6.000998 2.091751 17 S 2.990920 4.018860 4.000245 3.593337 4.375040 18 O 3.143263 2.926858 3.333464 3.858894 4.751747 19 O 3.996270 5.075009 5.319125 4.605209 4.002373 16 17 18 19 16 H 0.000000 17 S 4.633288 0.000000 18 O 4.369358 1.416174 0.000000 19 O 4.655971 1.413229 2.607527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473980 1.0001966 0.8720920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1961552842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000220 -0.000053 0.000114 Rot= 1.000000 0.000068 0.000030 0.000073 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) = -0.517572701915E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115335 -0.000021750 -0.000387341 2 6 -0.001355930 -0.000422333 0.001046320 3 6 -0.001557575 -0.000472481 0.001108229 4 6 0.000357002 0.000191145 -0.000228778 5 1 -0.000254941 -0.000056696 0.000195177 6 1 0.000036605 0.000016031 -0.000066279 7 6 -0.002055714 -0.000528985 0.001703164 8 6 -0.002810466 -0.000794333 0.002048060 9 1 0.000034121 0.000034714 -0.000034699 10 6 -0.000752660 -0.000298385 0.000572627 11 6 -0.000363863 -0.000231879 0.000391997 12 1 -0.000390556 -0.000079430 0.000324639 13 1 -0.000020084 -0.000012348 0.000022367 14 1 0.000029727 -0.000007873 -0.000025522 15 1 0.000099882 0.000007724 -0.000099449 16 1 0.000172597 0.000022240 -0.000109465 17 16 0.003355810 0.001489760 -0.003839352 18 8 0.004137706 0.000380088 -0.003066336 19 8 0.001223007 0.000784790 0.000444642 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137706 RMS 0.001231648 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005617870 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.27115 # 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 -1.152134 2.074785 0.939960 2 6 0 -0.900538 0.767641 0.758229 3 6 0 -1.558587 -0.042915 -0.301493 4 6 0 -2.428683 0.478098 -1.182114 5 1 0 0.541174 0.674564 2.401744 6 1 0 -0.682205 2.669622 1.709819 7 6 0 0.026873 0.060324 1.661269 8 6 0 -1.243151 -1.484312 -0.337283 9 1 0 -2.913062 -0.104805 -1.952098 10 6 0 -0.484622 -2.078996 0.607159 11 6 0 0.167313 -1.282585 1.636299 12 1 0 -1.666162 -2.051615 -1.167502 13 1 0 -0.293725 -3.149986 0.601189 14 1 0 0.795335 -1.808643 2.354541 15 1 0 -1.836514 2.644026 0.327274 16 1 0 -2.713063 1.520217 -1.200381 17 16 0 1.663126 0.162831 -0.533189 18 8 0 1.010771 -0.773221 -1.370418 19 8 0 1.899256 1.554284 -0.594943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343485 0.000000 3 C 2.488185 1.487630 0.000000 4 C 2.946554 2.486764 1.343136 0.000000 5 H 2.639076 2.188227 3.497323 4.658614 0.000000 6 H 1.080439 2.137925 3.488737 4.026939 2.440425 7 C 2.443030 1.475083 2.525229 3.780095 1.090917 8 C 3.782433 2.527612 1.475942 2.443415 3.917503 9 H 4.026844 3.486730 2.136100 1.080404 5.612049 10 C 4.220216 2.880825 2.474808 3.676901 3.443092 11 C 3.673929 2.472800 2.875856 4.216948 2.134504 12 H 4.661845 3.498975 2.190073 2.642177 5.004388 13 H 5.305644 3.967453 3.473989 4.571783 4.308855 14 H 4.568883 3.472959 3.963996 5.303905 2.496626 15 H 1.080646 2.140699 2.773490 2.705580 3.719624 16 H 2.706493 2.772683 2.141074 1.080379 4.927524 17 S 3.708291 2.933586 3.236580 4.154924 3.183470 18 O 4.257598 3.249384 2.877073 3.664847 4.067654 19 O 3.455116 3.207604 3.820188 4.498222 3.405646 6 7 8 9 10 6 H 0.000000 7 C 2.704364 0.000000 8 C 4.664810 2.827202 0.000000 9 H 5.107230 4.661212 2.701715 0.000000 10 C 4.878962 2.439152 1.349440 4.042839 0.000000 11 C 4.043145 1.350463 2.434159 4.873649 1.455478 12 H 5.615802 3.915175 1.090887 2.441397 2.132184 13 H 5.936987 3.395974 2.134622 4.759550 1.087886 14 H 4.759585 2.136399 3.392129 5.933162 2.182825 15 H 1.801253 3.453588 4.223374 3.729687 4.920659 16 H 3.730252 4.222272 3.454385 1.801603 4.602987 17 S 4.100691 2.739248 3.346327 4.798585 3.307416 18 O 4.920081 3.294538 2.579376 4.022635 2.802152 19 O 3.635911 3.290627 4.378832 5.268097 4.508729 11 12 13 14 15 11 C 0.000000 12 H 3.437199 0.000000 13 H 2.184307 2.493645 0.000000 14 H 1.089505 4.303811 2.461605 0.000000 15 H 4.598602 4.930763 6.002150 5.555421 0.000000 16 H 4.919250 3.722240 5.559644 6.002303 2.089262 17 S 3.005555 4.048491 4.011338 3.602604 4.375409 18 O 3.164050 2.973455 3.352305 3.872187 4.760963 19 O 4.003234 5.103188 5.326354 4.607317 3.999250 16 17 18 19 16 H 0.000000 17 S 4.630192 0.000000 18 O 4.376724 1.415172 0.000000 19 O 4.652011 1.412697 2.609223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444617 0.9921581 0.8666720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7167669225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000236 -0.000067 0.000130 Rot= 1.000000 0.000068 0.000029 0.000072 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) = -0.586163027833E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072031 -0.000042940 -0.000296851 2 6 -0.001234578 -0.000369531 0.000943872 3 6 -0.001422455 -0.000418081 0.001001610 4 6 0.000289670 0.000118622 -0.000177203 5 1 -0.000220824 -0.000051008 0.000167535 6 1 0.000032024 0.000010912 -0.000055803 7 6 -0.001812945 -0.000471884 0.001479864 8 6 -0.002521446 -0.000698534 0.001848964 9 1 0.000029590 0.000024857 -0.000028341 10 6 -0.000794865 -0.000275936 0.000587341 11 6 -0.000416989 -0.000214943 0.000387807 12 1 -0.000343363 -0.000067333 0.000292594 13 1 -0.000034464 -0.000013483 0.000030217 14 1 0.000016308 -0.000007297 -0.000017618 15 1 0.000083712 0.000004187 -0.000081036 16 1 0.000149996 0.000011927 -0.000094950 17 16 0.003146399 0.001363228 -0.003518901 18 8 0.003855334 0.000385250 -0.002863954 19 8 0.001126865 0.000711988 0.000394850 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855334 RMS 0.001131640 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005689850 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.57625 # 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 -1.151845 2.074712 0.938360 2 6 0 -0.908137 0.765029 0.764026 3 6 0 -1.567127 -0.045672 -0.294936 4 6 0 -2.427260 0.478736 -1.183388 5 1 0 0.525699 0.671287 2.414053 6 1 0 -0.679825 2.670668 1.706073 7 6 0 0.015633 0.057482 1.670312 8 6 0 -1.258870 -1.488468 -0.325731 9 1 0 -2.911136 -0.103300 -1.954320 10 6 0 -0.489883 -2.080855 0.611108 11 6 0 0.164497 -1.283954 1.638928 12 1 0 -1.692691 -2.058172 -1.148713 13 1 0 -0.296765 -3.151517 0.603954 14 1 0 0.796501 -1.809668 2.353855 15 1 0 -1.831266 2.645078 0.321192 16 1 0 -2.703154 1.523007 -1.207689 17 16 0 1.670630 0.166000 -0.541472 18 8 0 1.029075 -0.771343 -1.384056 19 8 0 1.904597 1.557724 -0.593119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343524 0.000000 3 C 2.487872 1.487583 0.000000 4 C 2.945444 2.486387 1.343198 0.000000 5 H 2.638451 2.187981 3.497509 4.658178 0.000000 6 H 1.080440 2.137999 3.488531 4.025802 2.439682 7 C 2.442944 1.474899 2.525464 3.780051 1.090905 8 C 3.782279 2.527614 1.475680 2.443482 3.918628 9 H 4.025723 3.486461 2.136174 1.080388 5.611996 10 C 4.220667 2.880517 2.474538 3.677656 3.443299 11 C 3.674805 2.472717 2.876055 4.217790 2.134070 12 H 4.661450 3.499222 2.189716 2.641343 5.006446 13 H 5.306266 3.967207 3.473916 4.573001 4.308913 14 H 4.570349 3.473098 3.964154 5.304858 2.496417 15 H 1.080660 2.140760 2.772998 2.704073 3.719032 16 H 2.704897 2.772053 2.141128 1.080375 4.926250 17 S 3.714761 2.951813 3.254021 4.159635 3.209565 18 O 4.272009 3.275284 2.907412 3.680926 4.093923 19 O 3.457534 3.222062 3.835709 4.503068 3.424940 6 7 8 9 10 6 H 0.000000 7 C 2.704382 0.000000 8 C 4.664969 2.828163 0.000000 9 H 5.106088 4.661522 2.702032 0.000000 10 C 4.879754 2.439251 1.349048 4.044083 0.000000 11 C 4.044308 1.350036 2.434683 4.874925 1.455912 12 H 5.615837 3.916792 1.090900 2.440314 2.131720 13 H 5.937949 3.395936 2.134406 4.761442 1.087962 14 H 4.761573 2.136173 3.392329 5.934529 2.183001 15 H 1.801212 3.453522 4.222837 3.727957 4.921159 16 H 3.728404 4.221665 3.454387 1.801552 4.603739 17 S 4.104810 2.764557 3.371317 4.802212 3.323344 18 O 4.931195 3.323128 2.620881 4.036923 2.828911 19 O 3.633754 3.307873 4.399807 5.272870 4.519177 11 12 13 14 15 11 C 0.000000 12 H 3.437950 0.000000 13 H 2.184427 2.493161 0.000000 14 H 1.089461 4.304162 2.461288 0.000000 15 H 4.599651 4.929542 6.002929 5.557125 0.000000 16 H 4.919927 3.721472 5.560929 6.003241 2.087274 17 S 3.020752 4.077697 4.023501 3.612518 4.376447 18 O 3.185702 3.019822 3.372724 3.886411 4.770886 19 O 4.010625 5.130679 5.334410 4.609974 3.996871 16 17 18 19 16 H 0.000000 17 S 4.627667 0.000000 18 O 4.384596 1.414268 0.000000 19 O 4.648686 1.412198 2.610876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416721 0.9839885 0.8611525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2359516235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 0.000027 0.000070 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) = -0.648759820615E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-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=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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 0.000026175 -0.000060475 -0.000213649 2 6 -0.001114828 -0.000322733 0.000843388 3 6 -0.001289579 -0.000368835 0.000898549 4 6 0.000221451 0.000058770 -0.000127740 5 1 -0.000188908 -0.000044924 0.000142333 6 1 0.000026460 0.000006411 -0.000045504 7 6 -0.001590597 -0.000416727 0.001278736 8 6 -0.002258117 -0.000611875 0.001661849 9 1 0.000023803 0.000016447 -0.000021770 10 6 -0.000830023 -0.000258157 0.000601817 11 6 -0.000463820 -0.000202247 0.000388092 12 1 -0.000300861 -0.000056865 0.000261585 13 1 -0.000047033 -0.000014770 0.000037641 14 1 0.000004193 -0.000007331 -0.000009931 15 1 0.000068062 0.000001334 -0.000064370 16 1 0.000128714 0.000003653 -0.000081382 17 16 0.002954497 0.001242138 -0.003221094 18 8 0.003594639 0.000391914 -0.002674086 19 8 0.001035774 0.000644271 0.000345536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594639 RMS 0.001039760 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005669113 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.88135 # 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 -1.151859 2.074493 0.937163 2 6 0 -0.915628 0.762519 0.769683 3 6 0 -1.575580 -0.048339 -0.288496 4 6 0 -2.426164 0.479047 -1.184421 5 1 0 0.511256 0.668106 2.425423 6 1 0 -0.677729 2.671433 1.702811 7 6 0 0.004858 0.054726 1.678851 8 6 0 -1.274266 -1.492461 -0.314371 9 1 0 -2.909536 -0.102294 -1.956174 10 6 0 -0.495879 -2.082758 0.615521 11 6 0 0.161091 -1.285357 1.641810 12 1 0 -1.718211 -2.064388 -1.130389 13 1 0 -0.301142 -3.153191 0.607560 14 1 0 0.796736 -1.810728 2.353691 15 1 0 -1.826711 2.645898 0.315939 16 1 0 -2.693961 1.525268 -1.214561 17 16 0 1.678361 0.169164 -0.549768 18 8 0 1.047760 -0.769271 -1.398020 19 8 0 1.909975 1.561146 -0.591380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343551 0.000000 3 C 2.487609 1.487538 0.000000 4 C 2.944557 2.486081 1.343247 0.000000 5 H 2.637952 2.187781 3.497646 4.657805 0.000000 6 H 1.080441 2.138054 3.488352 4.024884 2.439093 7 C 2.442858 1.474738 2.525641 3.779979 1.090891 8 C 3.782126 2.527593 1.475448 2.443502 3.919516 9 H 4.024827 3.486240 2.136235 1.080375 5.611927 10 C 4.220960 2.880201 2.474239 3.678130 3.443446 11 C 3.675454 2.472595 2.876164 4.218364 2.133701 12 H 4.661101 3.499403 2.189425 2.640678 5.008077 13 H 5.306697 3.966946 3.473789 4.573846 4.308935 14 H 4.571489 3.473164 3.964221 5.305506 2.496249 15 H 1.080670 2.140811 2.772602 2.702899 3.718558 16 H 2.703635 2.771548 2.141171 1.080370 4.925203 17 S 3.721745 2.970152 3.271651 4.164846 3.234631 18 O 4.287004 3.301548 2.938146 3.697577 4.119783 19 O 3.460462 3.236407 3.851139 4.508297 3.443114 6 7 8 9 10 6 H 0.000000 7 C 2.704378 0.000000 8 C 4.665071 2.828936 0.000000 9 H 5.105164 4.661733 2.702256 0.000000 10 C 4.880329 2.439313 1.348716 4.044947 0.000000 11 C 4.045186 1.349667 2.435115 4.875846 1.456272 12 H 5.615837 3.918091 1.090905 2.439465 2.131345 13 H 5.938656 3.395884 2.134233 4.762816 1.088031 14 H 4.763135 2.135976 3.392477 5.935498 2.183138 15 H 1.801173 3.453455 4.222380 3.726603 4.921489 16 H 3.726922 4.221132 3.454354 1.801505 4.604195 17 S 4.109334 2.789346 3.396236 4.806295 3.340115 18 O 4.942764 3.351680 2.662538 4.051739 2.856995 19 O 3.632116 3.324564 4.420480 5.278009 4.530208 11 12 13 14 15 11 C 0.000000 12 H 3.438568 0.000000 13 H 2.184522 2.492798 0.000000 14 H 1.089419 4.304430 2.460999 0.000000 15 H 4.600441 4.928532 6.003485 5.558455 0.000000 16 H 4.920344 3.720860 5.561805 6.003853 2.085753 17 S 3.036569 4.106407 4.036816 3.623162 4.378263 18 O 3.208286 3.065869 3.394844 3.901665 4.781592 19 O 4.018496 5.157399 5.343357 4.613272 3.995339 16 17 18 19 16 H 0.000000 17 S 4.625816 0.000000 18 O 4.393068 1.413453 0.000000 19 O 4.646060 1.411733 2.612456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2390244 0.9756893 0.8555300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7535706897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 0.000024 0.000068 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) = -0.705892184050E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-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=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020129 -0.000074072 -0.000139394 2 6 -0.000999890 -0.000282011 0.000747735 3 6 -0.001161664 -0.000324836 0.000801232 4 6 0.000155050 0.000011295 -0.000081846 5 1 -0.000159646 -0.000038770 0.000119712 6 1 0.000020359 0.000002678 -0.000035799 7 6 -0.001389270 -0.000364824 0.001099525 8 6 -0.002018146 -0.000533791 0.001487067 9 1 0.000017410 0.000009573 -0.000015432 10 6 -0.000855979 -0.000244173 0.000614341 11 6 -0.000503250 -0.000193190 0.000391222 12 1 -0.000262820 -0.000047916 0.000231923 13 1 -0.000057641 -0.000016039 0.000044345 14 1 -0.000006519 -0.000007822 -0.000002594 15 1 0.000053256 -0.000000909 -0.000049645 16 1 0.000108937 -0.000002677 -0.000068828 17 16 0.002778108 0.001127797 -0.002947869 18 8 0.003351021 0.000398051 -0.002493694 19 8 0.000950815 0.000581635 0.000297997 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351021 RMS 0.000955683 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005552446 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.18644 # 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 -1.152230 2.074127 0.936386 2 6 0 -0.922966 0.760116 0.775164 3 6 0 -1.583896 -0.050911 -0.282214 4 6 0 -2.425444 0.479055 -1.185181 5 1 0 0.497930 0.665061 2.435796 6 1 0 -0.676027 2.671917 1.700085 7 6 0 -0.005424 0.052067 1.686877 8 6 0 -1.289301 -1.496287 -0.303250 9 1 0 -2.908366 -0.101756 -1.957600 10 6 0 -0.502623 -2.084720 0.620419 11 6 0 0.157071 -1.286808 1.644987 12 1 0 -1.742642 -2.070251 -1.112643 13 1 0 -0.306885 -3.155030 0.612059 14 1 0 0.795987 -1.811853 2.354114 15 1 0 -1.822938 2.646477 0.311547 16 1 0 -2.685561 1.527029 -1.220931 17 16 0 1.686333 0.172310 -0.558073 18 8 0 1.066811 -0.766994 -1.412288 19 8 0 1.915384 1.564542 -0.589747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343569 0.000000 3 C 2.487389 1.487495 0.000000 4 C 2.943870 2.485837 1.343285 0.000000 5 H 2.637560 2.187620 3.497741 4.657487 0.000000 6 H 1.080444 2.138093 3.488198 4.024160 2.438630 7 C 2.442770 1.474597 2.525767 3.779885 1.090874 8 C 3.781975 2.527554 1.475242 2.443480 3.920203 9 H 4.024131 3.486063 2.136287 1.080364 5.611843 10 C 4.221117 2.879883 2.473919 3.678365 3.443543 11 C 3.675903 2.472442 2.876197 4.218708 2.133390 12 H 4.660791 3.499523 2.189189 2.640159 5.009343 13 H 5.306964 3.966677 3.473620 4.574378 4.308925 14 H 4.572345 3.473169 3.964213 5.305891 2.496119 15 H 1.080675 2.140853 2.772291 2.702023 3.718182 16 H 2.702672 2.771153 2.141202 1.080365 4.924353 17 S 3.729310 2.988558 3.289426 4.170619 3.258582 18 O 4.302601 3.328096 2.969190 3.714843 4.145136 19 O 3.463959 3.250586 3.866422 4.513935 3.460079 6 7 8 9 10 6 H 0.000000 7 C 2.704347 0.000000 8 C 4.665123 2.829549 0.000000 9 H 5.104435 4.661860 2.702399 0.000000 10 C 4.880711 2.439344 1.348436 4.045482 0.000000 11 C 4.045811 1.349350 2.435467 4.876462 1.456571 12 H 5.615805 3.919117 1.090904 2.438818 2.131047 13 H 5.939139 3.395818 2.134095 4.763752 1.088093 14 H 4.764322 2.135805 3.392579 5.936121 2.183241 15 H 1.801136 3.453383 4.221994 3.725582 4.921673 16 H 3.725766 4.220663 3.454289 1.801461 4.604402 17 S 4.114372 2.813592 3.421045 4.810930 3.357761 18 O 4.954841 3.380144 2.704274 4.067178 2.886421 19 O 3.631118 3.340673 4.440806 5.283572 4.541847 11 12 13 14 15 11 C 0.000000 12 H 3.439072 0.000000 13 H 2.184593 2.492538 0.000000 14 H 1.089379 4.304627 2.460733 0.000000 15 H 4.601003 4.927706 6.003850 5.559456 0.000000 16 H 4.920540 3.720382 5.562340 6.004186 2.084651 17 S 3.053054 4.134550 4.051335 3.634619 4.380950 18 O 3.231835 3.111478 3.418733 3.918017 4.793124 19 O 4.026896 5.183271 5.353239 4.617294 3.994742 16 17 18 19 16 H 0.000000 17 S 4.624727 0.000000 18 O 4.402210 1.412722 0.000000 19 O 4.644189 1.411303 2.613945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365119 0.9672686 0.8498040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2697470571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000307 -0.000106 0.000194 Rot= 1.000000 0.000067 0.000021 0.000065 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) = -0.758066770595E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064755 -0.000083795 -0.000074972 2 6 -0.000892130 -0.000247054 0.000658952 3 6 -0.001040726 -0.000285984 0.000711104 4 6 0.000092764 -0.000024787 -0.000040662 5 1 -0.000133400 -0.000032855 0.000099737 6 1 0.000014120 -0.000000263 -0.000026967 7 6 -0.001209331 -0.000317209 0.000941892 8 6 -0.001799760 -0.000463896 0.001325002 9 1 0.000010962 0.000004180 -0.000009633 10 6 -0.000871275 -0.000232873 0.000623155 11 6 -0.000534508 -0.000186737 0.000395585 12 1 -0.000228971 -0.000040341 0.000203915 13 1 -0.000066148 -0.000017103 0.000050059 14 1 -0.000015755 -0.000008602 0.000004229 15 1 0.000039621 -0.000002618 -0.000036918 16 1 0.000090819 -0.000007243 -0.000057369 17 16 0.002615313 0.001021055 -0.002699728 18 8 0.003120568 0.000402188 -0.002320462 19 8 0.000872592 0.000523936 0.000253082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120568 RMS 0.000878907 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005349747 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.49153 # 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 -1.153002 2.073616 0.936034 2 6 0 -0.930118 0.757819 0.780443 3 6 0 -1.592036 -0.053383 -0.276124 4 6 0 -2.425135 0.478788 -1.185647 5 1 0 0.485766 0.662183 2.445149 6 1 0 -0.674810 2.672130 1.697926 7 6 0 -0.015199 0.049515 1.694391 8 6 0 -1.303936 -1.499943 -0.292414 9 1 0 -2.907704 -0.101640 -1.958561 10 6 0 -0.510106 -2.086750 0.625809 11 6 0 0.152429 -1.288319 1.648490 12 1 0 -1.765917 -2.075751 -1.095581 13 1 0 -0.313978 -3.157046 0.617471 14 1 0 0.794221 -1.813070 2.355176 15 1 0 -1.820014 2.646814 0.308021 16 1 0 -2.678017 1.528329 -1.226742 17 16 0 1.694554 0.175429 -0.566389 18 8 0 1.086186 -0.764507 -1.426816 19 8 0 1.920818 1.567904 -0.588239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343580 0.000000 3 C 2.487208 1.487453 0.000000 4 C 2.943354 2.485648 1.343314 0.000000 5 H 2.637257 2.187492 3.497802 4.657216 0.000000 6 H 1.080447 2.138117 3.488065 4.023603 2.438271 7 C 2.442679 1.474474 2.525853 3.779774 1.090855 8 C 3.781824 2.527499 1.475060 2.443426 3.920724 9 H 4.023605 3.485923 2.136330 1.080354 5.611749 10 C 4.221160 2.879565 2.473587 3.678409 3.443602 11 C 3.676186 2.472265 2.876171 4.218867 2.133129 12 H 4.660511 3.499592 2.188998 2.639763 5.010302 13 H 5.307096 3.966404 3.473423 4.574659 4.308887 14 H 4.572960 3.473125 3.964146 5.306062 2.496021 15 H 1.080677 2.140888 2.772051 2.701398 3.717889 16 H 2.701964 2.770853 2.141225 1.080359 4.923669 17 S 3.737507 3.006997 3.307307 4.177002 3.281380 18 O 4.318792 3.354839 3.000443 3.732736 4.169900 19 O 3.468072 3.264561 3.881512 4.519998 3.475794 6 7 8 9 10 6 H 0.000000 7 C 2.704294 0.000000 8 C 4.665131 2.830028 0.000000 9 H 5.103872 4.661920 2.702475 0.000000 10 C 4.880932 2.439350 1.348200 4.045752 0.000000 11 C 4.046224 1.349076 2.435753 4.876827 1.456819 12 H 5.615742 3.919912 1.090897 2.438345 2.130813 13 H 5.939434 3.395742 2.133986 4.764332 1.088150 14 H 4.765192 2.135655 3.392645 5.936461 2.183318 15 H 1.801102 3.453309 4.221665 3.724844 4.921735 16 H 3.724889 4.220250 3.454201 1.801420 4.604409 17 S 4.120015 2.837294 3.445704 4.816190 3.376287 18 O 4.967453 3.408463 2.745982 4.083295 2.917147 19 O 3.630861 3.356198 4.460744 5.289592 4.554097 11 12 13 14 15 11 C 0.000000 12 H 3.439480 0.000000 13 H 2.184646 2.492363 0.000000 14 H 1.089342 4.304768 2.460486 0.000000 15 H 4.601376 4.927032 6.004057 5.560183 0.000000 16 H 4.920558 3.720016 5.562602 6.004292 2.083908 17 S 3.070244 4.162056 4.067077 3.646953 4.384578 18 O 3.256346 3.156512 3.444389 3.935504 4.805493 19 O 4.035860 5.208227 5.364066 4.622110 3.995141 16 17 18 19 16 H 0.000000 17 S 4.624476 0.000000 18 O 4.412068 1.412065 0.000000 19 O 4.643117 1.410907 2.615332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2341263 0.9587401 0.8439782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7848434443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000336 -0.000118 0.000218 Rot= 1.000000 0.000065 0.000019 0.000063 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) = -0.805756200066E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-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=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105787 -0.000090003 -0.000020619 2 6 -0.000793170 -0.000217292 0.000578341 3 6 -0.000928262 -0.000251968 0.000628973 4 6 0.000036446 -0.000050912 -0.000004912 5 1 -0.000110435 -0.000027444 0.000082411 6 1 0.000008084 -0.000002456 -0.000019159 7 6 -0.001050827 -0.000274629 0.000805289 8 6 -0.001601554 -0.000401875 0.001176036 9 1 0.000004887 0.000000129 -0.000004566 10 6 -0.000875148 -0.000223100 0.000626676 11 6 -0.000557169 -0.000181685 0.000399709 12 1 -0.000199023 -0.000034005 0.000177848 13 1 -0.000072496 -0.000017795 0.000054551 14 1 -0.000023497 -0.000009491 0.000010388 15 1 0.000027435 -0.000003878 -0.000026170 16 1 0.000074486 -0.000010286 -0.000047078 17 16 0.002464466 0.000922473 -0.002475964 18 8 0.002900285 0.000403351 -0.002152985 19 8 0.000801280 0.000470863 0.000211232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900285 RMS 0.000808820 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005083045 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.79662 # 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 -1.154203 2.072967 0.936103 2 6 0 -0.937063 0.755626 0.785507 3 6 0 -1.599969 -0.055756 -0.270246 4 6 0 -2.425257 0.478281 -1.185809 5 1 0 0.474755 0.659493 2.453501 6 1 0 -0.674149 2.672093 1.696345 7 6 0 -0.024475 0.047072 1.701415 8 6 0 -1.318135 -1.503430 -0.281902 9 1 0 -2.907596 -0.101891 -1.959047 10 6 0 -0.518290 -2.088853 0.631679 11 6 0 0.147171 -1.289902 1.652342 12 1 0 -1.787986 -2.080885 -1.079286 13 1 0 -0.322363 -3.159242 0.623780 14 1 0 0.791431 -1.814402 2.356911 15 1 0 -1.817972 2.646913 0.305343 16 1 0 -2.671366 1.529215 -1.231955 17 16 0 1.703030 0.178514 -0.574720 18 8 0 1.105824 -0.761813 -1.441550 19 8 0 1.926279 1.571224 -0.586873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343583 0.000000 3 C 2.487056 1.487414 0.000000 4 C 2.942977 2.485503 1.343336 0.000000 5 H 2.637027 2.187390 3.497836 4.656982 0.000000 6 H 1.080449 2.138129 3.487948 4.023183 2.437996 7 C 2.442589 1.474366 2.525907 3.779651 1.090836 8 C 3.781670 2.527432 1.474898 2.443347 3.921112 9 H 4.023219 3.485816 2.136368 1.080346 5.611647 10 C 4.221114 2.879253 2.473253 3.678310 3.443629 11 C 3.676338 2.472075 2.876102 4.218882 2.132910 12 H 4.660254 3.499617 2.188845 2.639468 5.011013 13 H 5.307119 3.966132 3.473209 4.574751 4.308829 14 H 4.573382 3.473046 3.964036 5.306066 2.495951 15 H 1.080676 2.140916 2.771867 2.700980 3.717663 16 H 2.701467 2.770631 2.141240 1.080352 4.923116 17 S 3.746374 3.025453 3.325265 4.184022 3.303047 18 O 4.335543 3.381685 3.031795 3.751236 4.194017 19 O 3.472833 3.278316 3.896375 4.526490 3.490279 6 7 8 9 10 6 H 0.000000 7 C 2.704226 0.000000 8 C 4.665101 2.830399 0.000000 9 H 5.103447 4.661927 2.702502 0.000000 10 C 4.881026 2.439337 1.347999 4.045821 0.000000 11 C 4.046468 1.348840 2.435984 4.876998 1.457023 12 H 5.615653 3.920519 1.090888 2.438017 2.130632 13 H 5.939580 3.395656 2.133901 4.764643 1.088201 14 H 4.765806 2.135524 3.392684 5.936581 2.183373 15 H 1.801070 3.453234 4.221378 3.724334 4.921701 16 H 3.724243 4.219886 3.454095 1.801381 4.604268 17 S 4.126336 2.860479 3.470175 4.822122 3.395675 18 O 4.980602 3.436582 2.787536 4.100103 2.949077 19 O 3.631422 3.371163 4.480259 5.296086 4.566941 11 12 13 14 15 11 C 0.000000 12 H 3.439808 0.000000 13 H 2.184682 2.492256 0.000000 14 H 1.089306 4.304864 2.460258 0.000000 15 H 4.601598 4.926476 6.004138 5.560687 0.000000 16 H 4.920441 3.719743 5.562661 6.004223 2.083462 17 S 3.088162 4.188873 4.084021 3.660216 4.389186 18 O 3.281777 3.200831 3.471739 3.954123 4.818675 19 O 4.045411 5.232221 5.375814 4.627765 3.996570 16 17 18 19 16 H 0.000000 17 S 4.625115 0.000000 18 O 4.422658 1.411475 0.000000 19 O 4.642869 1.410542 2.616616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318588 0.9501214 0.8380592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2993977398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 0.000016 0.000060 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) = -0.849391103321E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-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=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141674 -0.000093198 0.000023886 2 6 -0.000704030 -0.000192036 0.000506664 3 6 -0.000825290 -0.000222375 0.000555185 4 6 -0.000012585 -0.000068694 0.000025019 5 1 -0.000090866 -0.000022723 0.000067661 6 1 0.000002515 -0.000004007 -0.000012437 7 6 -0.000913413 -0.000237491 0.000688865 8 6 -0.001422291 -0.000347405 0.001040398 9 1 -0.000000513 -0.000002776 -0.000000319 10 6 -0.000867591 -0.000213806 0.000623784 11 6 -0.000571218 -0.000176925 0.000402395 12 1 -0.000172666 -0.000028741 0.000153967 13 1 -0.000076699 -0.000018008 0.000057675 14 1 -0.000029755 -0.000010333 0.000015745 15 1 0.000016915 -0.000004769 -0.000017304 16 1 0.000060012 -0.000012087 -0.000037995 17 16 0.002324222 0.000832257 -0.002275032 18 8 0.002688190 0.000401008 -0.001990746 19 8 0.000736738 0.000422108 0.000172591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688190 RMS 0.000744772 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004782197 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.10170 # 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 -1.155846 2.072193 0.936576 2 6 0 -0.943799 0.753531 0.790357 3 6 0 -1.607676 -0.058031 -0.264594 4 6 0 -2.425815 0.477570 -1.185667 5 1 0 0.464836 0.656994 2.460912 6 1 0 -0.674086 2.671829 1.695338 7 6 0 -0.033281 0.044735 1.707987 8 6 0 -1.331870 -1.506748 -0.271744 9 1 0 -2.908058 -0.102452 -1.959067 10 6 0 -0.527115 -2.091028 0.637999 11 6 0 0.141318 -1.291562 1.656555 12 1 0 -1.808825 -2.085659 -1.063821 13 1 0 -0.331935 -3.161607 0.630936 14 1 0 0.787633 -1.815861 2.359336 15 1 0 -1.816809 2.646785 0.303467 16 1 0 -2.665621 1.529735 -1.236548 17 16 0 1.711767 0.181556 -0.583075 18 8 0 1.125651 -0.758923 -1.456422 19 8 0 1.931770 1.574493 -0.585665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343582 0.000000 3 C 2.486929 1.487376 0.000000 4 C 2.942712 2.485396 1.343352 0.000000 5 H 2.636854 2.187310 3.497849 4.656779 0.000000 6 H 1.080452 2.138131 3.487845 4.022874 2.437788 7 C 2.442501 1.474272 2.525936 3.779523 1.090816 8 C 3.781513 2.527354 1.474755 2.443254 3.921396 9 H 4.022944 3.485736 2.136400 1.080339 5.611541 10 C 4.221002 2.878950 2.472925 3.678112 3.443632 11 C 3.676391 2.471878 2.876003 4.218794 2.132727 12 H 4.660011 3.499606 2.188721 2.639255 5.011529 13 H 5.307061 3.965866 3.472991 4.574711 4.308755 14 H 4.573655 3.472942 3.963897 5.305951 2.495902 15 H 1.080673 2.140939 2.771725 2.700723 3.717491 16 H 2.701139 2.770471 2.141249 1.080346 4.922668 17 S 3.755935 3.043928 3.343281 4.191697 3.323663 18 O 4.352801 3.408541 3.063132 3.770296 4.217464 19 O 3.478260 3.291855 3.910997 4.533408 3.503617 6 7 8 9 10 6 H 0.000000 7 C 2.704148 0.000000 8 C 4.665041 2.830683 0.000000 9 H 5.103131 4.661897 2.702494 0.000000 10 C 4.881022 2.439309 1.347830 4.045748 0.000000 11 C 4.046586 1.348636 2.436171 4.877028 1.457191 12 H 5.615540 3.920976 1.090876 2.437804 2.130493 13 H 5.939612 3.395564 2.133836 4.764761 1.088248 14 H 4.766223 2.135410 3.392702 5.936540 2.183411 15 H 1.801040 3.453159 4.221122 3.724002 4.921594 16 H 3.723782 4.219565 3.453979 1.801345 4.604026 17 S 4.133391 2.883206 3.494427 4.828746 3.415882 18 O 4.994267 3.464459 2.828800 4.117573 2.982069 19 O 3.632851 3.385620 4.499326 5.303048 4.580339 11 12 13 14 15 11 C 0.000000 12 H 3.440072 0.000000 13 H 2.184704 2.492201 0.000000 14 H 1.089272 4.304927 2.460047 0.000000 15 H 4.601705 4.926009 6.004123 5.561018 0.000000 16 H 4.920231 3.719544 5.562578 6.004029 2.083250 17 S 3.106820 4.214967 4.102106 3.674436 4.394788 18 O 3.308057 3.244305 3.500644 3.973838 4.832611 19 O 4.055556 5.255226 5.388424 4.634283 3.999026 16 17 18 19 16 H 0.000000 17 S 4.626677 0.000000 18 O 4.433965 1.410945 0.000000 19 O 4.643454 1.410207 2.617800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296995 0.9414319 0.8320565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8140330788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000396 -0.000136 0.000266 Rot= 1.000000 0.000062 0.000014 0.000057 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) = -0.889356376280E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171362 -0.000093951 0.000059135 2 6 -0.000625174 -0.000170586 0.000444145 3 6 -0.000732350 -0.000196711 0.000489721 4 6 -0.000053592 -0.000079780 0.000049147 5 1 -0.000074671 -0.000018794 0.000055387 6 1 -0.000002405 -0.000005027 -0.000006798 7 6 -0.000796280 -0.000205862 0.000591406 8 6 -0.001260821 -0.000300048 0.000918079 9 1 -0.000005042 -0.000004741 0.000003081 10 6 -0.000849246 -0.000204211 0.000613942 11 6 -0.000577001 -0.000171595 0.000402770 12 1 -0.000149571 -0.000024392 0.000132435 13 1 -0.000078856 -0.000017706 0.000059374 14 1 -0.000034604 -0.000011006 0.000020219 15 1 0.000008173 -0.000005364 -0.000010181 16 1 0.000047427 -0.000012927 -0.000030122 17 16 0.002193485 0.000750298 -0.002094808 18 8 0.002483292 0.000395016 -0.001834020 19 8 0.000678595 0.000377388 0.000137087 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483292 RMS 0.000686131 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004475802 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.40680 # 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 -1.157927 2.071305 0.937428 2 6 0 -0.950336 0.751523 0.795007 3 6 0 -1.615151 -0.060214 -0.259167 4 6 0 -2.426798 0.476689 -1.185230 5 1 0 0.455897 0.654679 2.467483 6 1 0 -0.674640 2.671367 1.694884 7 6 0 -0.041673 0.042496 1.714163 8 6 0 -1.345123 -1.509904 -0.261960 9 1 0 -2.909075 -0.103267 -1.958650 10 6 0 -0.536502 -2.093266 0.644725 11 6 0 0.134901 -1.293300 1.661131 12 1 0 -1.828438 -2.090086 -1.049219 13 1 0 -0.342554 -3.164120 0.638854 14 1 0 0.782866 -1.817450 2.362451 15 1 0 -1.816488 2.646450 0.302329 16 1 0 -2.660773 1.529937 -1.240521 17 16 0 1.720769 0.184550 -0.591467 18 8 0 1.145580 -0.755849 -1.471368 19 8 0 1.937297 1.577705 -0.584631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343578 0.000000 3 C 2.486818 1.487340 0.000000 4 C 2.942534 2.485319 1.343364 0.000000 5 H 2.636727 2.187247 3.497847 4.656600 0.000000 6 H 1.080454 2.138127 3.487752 4.022652 2.437633 7 C 2.442418 1.474189 2.525948 3.779394 1.090796 8 C 3.781353 2.527269 1.474626 2.443153 3.921601 9 H 4.022753 3.485678 2.136430 1.080332 5.611432 10 C 4.220841 2.878658 2.472611 3.677856 3.443618 11 C 3.676373 2.471682 2.875887 4.218641 2.132572 12 H 4.659778 3.499568 2.188620 2.639104 5.011898 13 H 5.306944 3.965608 3.472776 4.574586 4.308669 14 H 4.573816 3.472823 3.963742 5.305757 2.495869 15 H 1.080668 2.140957 2.771614 2.700587 3.717362 16 H 2.700941 2.770361 2.141252 1.080340 4.922297 17 S 3.766199 3.062445 3.361353 4.200025 3.343367 18 O 4.370496 3.435329 3.094346 3.789842 4.240259 19 O 3.484353 3.305208 3.925378 4.540735 3.515953 6 7 8 9 10 6 H 0.000000 7 C 2.704067 0.000000 8 C 4.664955 2.830899 0.000000 9 H 5.102901 4.661844 2.702467 0.000000 10 C 4.880947 2.439269 1.347686 4.045585 0.000000 11 C 4.046613 1.348459 2.436323 4.876964 1.457330 12 H 5.615406 3.921315 1.090863 2.437681 2.130388 13 H 5.939561 3.395468 2.133786 4.764753 1.088291 14 H 4.766492 2.135309 3.392707 5.936393 2.183436 15 H 1.801013 3.453088 4.220886 3.723804 4.921434 16 H 3.723465 4.219279 3.453860 1.801310 4.603725 17 S 4.141212 2.905566 3.518444 4.836060 3.436843 18 O 5.008409 3.492066 2.869646 4.135641 3.015946 19 O 3.635175 3.399653 4.517934 5.310453 4.594238 11 12 13 14 15 11 C 0.000000 12 H 3.440286 0.000000 13 H 2.184715 2.492186 0.000000 14 H 1.089240 4.304966 2.459853 0.000000 15 H 4.601727 4.925607 6.004036 5.561219 0.000000 16 H 4.919964 3.719402 5.562406 6.003754 2.083220 17 S 3.126214 4.240327 4.121236 3.689621 4.401364 18 O 3.335097 3.286819 3.530913 3.994587 4.847214 19 O 4.066293 5.277243 5.401809 4.641668 4.002476 16 17 18 19 16 H 0.000000 17 S 4.629173 0.000000 18 O 4.445945 1.410467 0.000000 19 O 4.644859 1.409897 2.618891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276387 0.9326907 0.8259804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3293641711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 0.000012 0.000054 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) = -0.925991695811E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-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=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194354 -0.000092797 0.000085956 2 6 -0.000556556 -0.000152269 0.000390621 3 6 -0.000649553 -0.000174475 0.000432269 4 6 -0.000086361 -0.000085695 0.000067784 5 1 -0.000061675 -0.000015662 0.000045432 6 1 -0.000006565 -0.000005637 -0.000002186 7 6 -0.000698197 -0.000179471 0.000511404 8 6 -0.001115963 -0.000259255 0.000808754 9 1 -0.000008607 -0.000005965 0.000005668 10 6 -0.000821315 -0.000193844 0.000597226 11 6 -0.000575207 -0.000165195 0.000400359 12 1 -0.000129407 -0.000020812 0.000113311 13 1 -0.000079134 -0.000016933 0.000059691 14 1 -0.000038145 -0.000011436 0.000023776 15 1 0.000001224 -0.000005722 -0.000004635 16 1 0.000036683 -0.000013071 -0.000023411 17 16 0.002071340 0.000676244 -0.001932976 18 8 0.002285465 0.000385577 -0.001683589 19 8 0.000626328 0.000336418 0.000104547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285465 RMS 0.000632328 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004186882 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 6.71189 # 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 -1.160431 2.070319 0.938630 2 6 0 -0.956699 0.749594 0.799483 3 6 0 -1.622401 -0.062311 -0.253955 4 6 0 -2.428184 0.475670 -1.184514 5 1 0 0.447783 0.652528 2.473349 6 1 0 -0.675807 2.670732 1.694955 7 6 0 -0.049724 0.040345 1.720016 8 6 0 -1.357890 -1.512902 -0.252556 9 1 0 -2.910607 -0.104283 -1.957836 10 6 0 -0.546359 -2.095556 0.651800 11 6 0 0.127959 -1.295111 1.666062 12 1 0 -1.846846 -2.094185 -1.035490 13 1 0 -0.354053 -3.166753 0.647428 14 1 0 0.777185 -1.819167 2.366239 15 1 0 -1.816940 2.645933 0.301844 16 1 0 -2.656787 1.529869 -1.243888 17 16 0 1.730042 0.187494 -0.599910 18 8 0 1.165525 -0.752606 -1.486323 19 8 0 1.942869 1.580852 -0.583787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343571 0.000000 3 C 2.486721 1.487306 0.000000 4 C 2.942421 2.485266 1.343373 0.000000 5 H 2.636636 2.187194 3.497834 4.656440 0.000000 6 H 1.080456 2.138117 3.487666 4.022495 2.437520 7 C 2.442341 1.474116 2.525947 3.779269 1.090776 8 C 3.781189 2.527178 1.474511 2.443050 3.921747 9 H 4.022626 3.485638 2.136457 1.080326 5.611323 10 C 4.220648 2.878379 2.472316 3.677570 3.443592 11 C 3.676306 2.471490 2.875765 4.218450 2.132439 12 H 4.659550 3.499510 2.188536 2.638999 5.012156 13 H 5.306784 3.965359 3.472572 4.574415 4.308577 14 H 4.573896 3.472695 3.963581 5.305517 2.495847 15 H 1.080663 2.140972 2.771523 2.700541 3.717266 16 H 2.700842 2.770288 2.141252 1.080334 4.921985 17 S 3.777164 3.081045 3.379491 4.208997 3.362346 18 O 4.388550 3.461986 3.125343 3.809789 4.262459 19 O 3.491103 3.318421 3.939533 4.548450 3.527485 6 7 8 9 10 6 H 0.000000 7 C 2.703987 0.000000 8 C 4.664851 2.831062 0.000000 9 H 5.102737 4.661777 2.702429 0.000000 10 C 4.880823 2.439222 1.347564 4.045373 0.000000 11 C 4.046578 1.348305 2.436448 4.876843 1.457444 12 H 5.615256 3.921566 1.090850 2.437626 2.130309 13 H 5.939450 3.395369 2.133747 4.764671 1.088330 14 H 4.766655 2.135221 3.392702 5.936183 2.183451 15 H 1.800988 3.453021 4.220663 3.723701 4.921236 16 H 3.723258 4.219026 3.453742 1.801277 4.603395 17 S 4.149818 2.927674 3.542221 4.844040 3.458483 18 O 5.022975 3.519405 2.909958 4.154215 3.050514 19 O 3.638401 3.413370 4.536082 5.318263 4.608569 11 12 13 14 15 11 C 0.000000 12 H 3.440459 0.000000 13 H 2.184718 2.492196 0.000000 14 H 1.089209 4.304990 2.459675 0.000000 15 H 4.601690 4.925249 6.003897 5.561324 0.000000 16 H 4.919668 3.719302 5.562186 6.003434 2.083321 17 S 3.146334 4.264965 4.141289 3.705761 4.408873 18 O 3.362795 3.328283 3.562318 4.016291 4.862376 19 O 4.077608 5.298290 5.415856 4.649903 4.006856 16 17 18 19 16 H 0.000000 17 S 4.632597 0.000000 18 O 4.458535 1.410034 0.000000 19 O 4.647060 1.409610 2.619897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256661 0.9239154 0.8198420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8459222052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 0.000010 0.000051 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) = -0.959595632628E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210655 -0.000090201 0.000105346 2 6 -0.000497740 -0.000136516 0.000345587 3 6 -0.000576608 -0.000155187 0.000382348 4 6 -0.000111159 -0.000087772 0.000081462 5 1 -0.000051588 -0.000013256 0.000037616 6 1 -0.000009931 -0.000005936 0.000001482 7 6 -0.000617508 -0.000157788 0.000447045 8 6 -0.000986508 -0.000224344 0.000711785 9 1 -0.000011209 -0.000006637 0.000007510 10 6 -0.000785319 -0.000182536 0.000574269 11 6 -0.000566836 -0.000157587 0.000395065 12 1 -0.000111844 -0.000017866 0.000096555 13 1 -0.000077773 -0.000015787 0.000058744 14 1 -0.000040517 -0.000011591 0.000026442 15 1 -0.000004019 -0.000005891 -0.000000483 16 1 0.000027676 -0.000012736 -0.000017779 17 16 0.001956989 0.000609587 -0.001787261 18 8 0.002095207 0.000373107 -0.001540511 19 8 0.000579342 0.000298936 0.000074777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095207 RMS 0.000582884 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928872 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01700 # 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 -1.163329 2.069250 0.940147 2 6 0 -0.962925 0.747730 0.803819 3 6 0 -1.629438 -0.064330 -0.248940 4 6 0 -2.429941 0.474542 -1.183543 5 1 0 0.440305 0.650514 2.478670 6 1 0 -0.677566 2.669953 1.695512 7 6 0 -0.057523 0.038266 1.725630 8 6 0 -1.370171 -1.515754 -0.243532 9 1 0 -2.912598 -0.105453 -1.956678 10 6 0 -0.556588 -2.097882 0.659163 11 6 0 0.120535 -1.296990 1.671338 12 1 0 -1.864092 -2.097980 -1.022622 13 1 0 -0.366249 -3.169471 0.656531 14 1 0 0.770655 -1.821001 2.370670 15 1 0 -1.818074 2.645261 0.301918 16 1 0 -2.653617 1.529573 -1.246676 17 16 0 1.739594 0.190384 -0.608419 18 8 0 1.185403 -0.749210 -1.501234 19 8 0 1.948495 1.583930 -0.583149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343563 0.000000 3 C 2.486634 1.487274 0.000000 4 C 2.942356 2.485232 1.343379 0.000000 5 H 2.636571 2.187151 3.497813 4.656294 0.000000 6 H 1.080456 2.138103 3.487586 4.022388 2.437438 7 C 2.442271 1.474051 2.525940 3.779152 1.090756 8 C 3.781022 2.527084 1.474409 2.442951 3.921852 9 H 4.022545 3.485612 2.136483 1.080319 5.611217 10 C 4.220435 2.878114 2.472042 3.677278 3.443556 11 C 3.676209 2.471306 2.875643 4.218245 2.132325 12 H 4.659327 3.499437 2.188465 2.638929 5.012336 13 H 5.306596 3.965120 3.472380 4.574223 4.308480 14 H 4.573920 3.472565 3.963421 5.305258 2.495833 15 H 1.080656 2.140983 2.771446 2.700555 3.717196 16 H 2.700815 2.770243 2.141248 1.080328 4.921717 17 S 3.788819 3.099784 3.397717 4.218593 3.380826 18 O 4.406881 3.488469 3.156047 3.830040 4.284161 19 O 3.498487 3.331558 3.953488 4.556524 3.538452 6 7 8 9 10 6 H 0.000000 7 C 2.703911 0.000000 8 C 4.664733 2.831187 0.000000 9 H 5.102621 4.661706 2.702388 0.000000 10 C 4.880666 2.439168 1.347460 4.045143 0.000000 11 C 4.046502 1.348169 2.436552 4.876695 1.457539 12 H 5.615094 3.921750 1.090838 2.437619 2.130251 13 H 5.939298 3.395270 2.133718 4.764552 1.088365 14 H 4.766744 2.135142 3.392693 5.935942 2.183460 15 H 1.800964 3.452958 4.220448 3.723663 4.921014 16 H 3.723132 4.218803 3.453628 1.801246 4.603062 17 S 4.159209 2.949670 3.565766 4.852650 3.480715 18 O 5.037908 3.546497 2.949638 4.173184 3.085574 19 O 3.642519 3.426901 4.553781 5.326427 4.623259 11 12 13 14 15 11 C 0.000000 12 H 3.440603 0.000000 13 H 2.184714 2.492224 0.000000 14 H 1.089179 4.305002 2.459511 0.000000 15 H 4.601615 4.924922 6.003720 5.561363 0.000000 16 H 4.919367 3.719232 5.561947 6.003098 2.083515 17 S 3.167163 4.288907 4.162126 3.722833 4.417254 18 O 3.391050 3.368630 3.594612 4.038861 4.877978 19 O 4.089481 5.318404 5.430439 4.658961 4.012083 16 17 18 19 16 H 0.000000 17 S 4.636928 0.000000 18 O 4.471658 1.409640 0.000000 19 O 4.650017 1.409344 2.620827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237715 0.9151209 0.8136517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3641154270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000477 -0.000153 0.000326 Rot= 1.000000 0.000055 0.000010 0.000048 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) = -0.990432064810E-02 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.04D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220691 -0.000086536 0.000118387 2 6 -0.000447941 -0.000122859 0.000308289 3 6 -0.000512883 -0.000138407 0.000339311 4 6 -0.000128660 -0.000087118 0.000090877 5 1 -0.000044043 -0.000011455 0.000031724 6 1 -0.000012525 -0.000006005 0.000004312 7 6 -0.000552289 -0.000140106 0.000396364 8 6 -0.000871118 -0.000194582 0.000626260 9 1 -0.000012905 -0.000006901 0.000008698 10 6 -0.000743059 -0.000170374 0.000546109 11 6 -0.000553048 -0.000148899 0.000387128 12 1 -0.000096574 -0.000015434 0.000082035 13 1 -0.000075038 -0.000014404 0.000056724 14 1 -0.000041885 -0.000011485 0.000028295 15 1 -0.000007722 -0.000005902 0.000002468 16 1 0.000020254 -0.000012102 -0.000013113 17 16 0.001849692 0.000549681 -0.001655585 18 8 0.001913397 0.000358158 -0.001405898 19 8 0.000537036 0.000264730 0.000047615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913397 RMS 0.000537412 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003706492 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.32211 # 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 -1.166585 2.068114 0.941944 2 6 0 -0.969056 0.745922 0.808057 3 6 0 -1.636285 -0.066279 -0.244098 4 6 0 -2.432030 0.473328 -1.182339 5 1 0 0.433257 0.648605 2.483620 6 1 0 -0.679883 2.669053 1.696516 7 6 0 -0.065170 0.036244 1.731098 8 6 0 -1.381972 -1.518467 -0.234879 9 1 0 -2.914974 -0.106737 -1.955233 10 6 0 -0.567088 -2.100225 0.666746 11 6 0 0.112670 -1.298925 1.676942 12 1 0 -1.880223 -2.101493 -1.010591 13 1 0 -0.378950 -3.172237 0.666031 14 1 0 0.763347 -1.822938 2.375712 15 1 0 -1.819780 2.644467 0.302449 16 1 0 -2.651203 1.529087 -1.248919 17 16 0 1.749430 0.193217 -0.617010 18 8 0 1.205137 -0.745676 -1.516060 19 8 0 1.954187 1.586934 -0.582735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343553 0.000000 3 C 2.486554 1.487245 0.000000 4 C 2.942324 2.485212 1.343385 0.000000 5 H 2.636525 2.187114 3.497787 4.656163 0.000000 6 H 1.080456 2.138086 3.487511 4.022317 2.437381 7 C 2.442207 1.473994 2.525928 3.779045 1.090736 8 C 3.780855 2.526989 1.474316 2.442856 3.921925 9 H 4.022496 3.485598 2.136507 1.080312 5.611115 10 C 4.220211 2.877864 2.471791 3.676996 3.443514 11 C 3.676094 2.471132 2.875527 4.218041 2.132223 12 H 4.659109 3.499354 2.188404 2.638881 5.012458 13 H 5.306391 3.964892 3.472204 4.574031 4.308381 14 H 4.573905 3.472435 3.963267 5.304998 2.495822 15 H 1.080648 2.140991 2.771377 2.700609 3.717143 16 H 2.700838 2.770220 2.141242 1.080323 4.921483 17 S 3.801148 3.118729 3.416060 4.228791 3.399059 18 O 4.425411 3.514755 3.186400 3.850497 4.305492 19 O 3.506480 3.344691 3.967276 4.564926 3.549116 6 7 8 9 10 6 H 0.000000 7 C 2.703840 0.000000 8 C 4.664605 2.831282 0.000000 9 H 5.102540 4.661637 2.702349 0.000000 10 C 4.880488 2.439112 1.347370 4.044914 0.000000 11 C 4.046402 1.348049 2.436641 4.876539 1.457618 12 H 5.614923 3.921886 1.090826 2.437644 2.130207 13 H 5.939119 3.395170 2.133694 4.764423 1.088397 14 H 4.766781 2.135070 3.392681 5.935694 2.183463 15 H 1.800942 3.452900 4.220239 3.723668 4.920777 16 H 3.723065 4.218607 3.453521 1.801215 4.602740 17 S 4.169380 2.971704 3.589090 4.861839 3.503450 18 O 5.053150 3.573390 2.988606 4.192425 3.120934 19 O 3.647505 3.440387 4.571048 5.334885 4.638229 11 12 13 14 15 11 C 0.000000 12 H 3.440722 0.000000 13 H 2.184704 2.492263 0.000000 14 H 1.089151 4.305009 2.459362 0.000000 15 H 4.601514 4.924619 6.003519 5.561355 0.000000 16 H 4.919076 3.719184 5.561710 6.002764 2.083766 17 S 3.188681 4.312190 4.183596 3.740806 4.426432 18 O 3.419771 3.407812 3.627541 4.062212 4.893892 19 O 4.101890 5.337626 5.445425 4.668805 4.018054 16 17 18 19 16 H 0.000000 17 S 4.642137 0.000000 18 O 4.485228 1.409278 0.000000 19 O 4.653684 1.409094 2.621687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219445 0.9063196 0.8074194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8842201096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 0.000009 0.000045 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) = -0.101873739220E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.06D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225199 -0.000082089 0.000126186 2 6 -0.000406134 -0.000110919 0.000277809 3 6 -0.000457494 -0.000123713 0.000302426 4 6 -0.000139796 -0.000084603 0.000096764 5 1 -0.000038630 -0.000010119 0.000027516 6 1 -0.000014426 -0.000005910 0.000006430 7 6 -0.000500436 -0.000125664 0.000357312 8 6 -0.000768449 -0.000169253 0.000551106 9 1 -0.000013813 -0.000006892 0.000009341 10 6 -0.000696330 -0.000157596 0.000514060 11 6 -0.000535128 -0.000139457 0.000377012 12 1 -0.000083288 -0.000013420 0.000069538 13 1 -0.000071230 -0.000012915 0.000053858 14 1 -0.000042432 -0.000011158 0.000029447 15 1 -0.000010091 -0.000005788 0.000004414 16 1 0.000014222 -0.000011291 -0.000009284 17 16 0.001748719 0.000495916 -0.001536223 18 8 0.001741085 0.000341361 -0.001280666 19 8 0.000498848 0.000233510 0.000022956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748719 RMS 0.000495610 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003519122 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62722 # 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 -1.170160 2.066928 0.943987 2 6 0 -0.975139 0.744159 0.812241 3 6 0 -1.642962 -0.068167 -0.239403 4 6 0 -2.434412 0.472050 -1.180926 5 1 0 0.426424 0.646768 2.488384 6 1 0 -0.682717 2.668059 1.697924 7 6 0 -0.072768 0.034265 1.736514 8 6 0 -1.393302 -1.521050 -0.226587 9 1 0 -2.917656 -0.108103 -1.953556 10 6 0 -0.577760 -2.102567 0.674484 11 6 0 0.104405 -1.300904 1.682863 12 1 0 -1.895283 -2.104750 -0.999365 13 1 0 -0.391968 -3.175017 0.675794 14 1 0 0.755325 -1.824960 2.381331 15 1 0 -1.821944 2.643582 0.303336 16 1 0 -2.649487 1.528443 -1.250653 17 16 0 1.759557 0.195989 -0.625700 18 8 0 1.224659 -0.742020 -1.530770 19 8 0 1.959955 1.589857 -0.582560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343543 0.000000 3 C 2.486480 1.487217 0.000000 4 C 2.942316 2.485203 1.343389 0.000000 5 H 2.636494 2.187080 3.497758 4.656044 0.000000 6 H 1.080454 2.138068 3.487440 4.022272 2.437342 7 C 2.442148 1.473942 2.525915 3.778951 1.090716 8 C 3.780690 2.526894 1.474233 2.442769 3.921977 9 H 4.022469 3.485593 2.136531 1.080305 5.611019 10 C 4.219983 2.877627 2.471564 3.676731 3.443466 11 C 3.675969 2.470968 2.875420 4.217848 2.132132 12 H 4.658896 3.499266 2.188351 2.638848 5.012541 13 H 5.306176 3.964675 3.472044 4.573848 4.308282 14 H 4.573866 3.472308 3.963124 5.304748 2.495812 15 H 1.080641 2.140997 2.771314 2.700686 3.717104 16 H 2.700892 2.770212 2.141235 1.080318 4.921279 17 S 3.814127 3.137949 3.434550 4.239559 3.417303 18 O 4.444071 3.540839 3.216357 3.871067 4.326605 19 O 3.515048 3.357894 3.980931 4.573620 3.559751 6 7 8 9 10 6 H 0.000000 7 C 2.703774 0.000000 8 C 4.664473 2.831357 0.000000 9 H 5.102483 4.661574 2.702313 0.000000 10 C 4.880299 2.439052 1.347294 4.044700 0.000000 11 C 4.046289 1.347941 2.436717 4.876389 1.457683 12 H 5.614748 3.921987 1.090815 2.437689 2.130175 13 H 5.938924 3.395071 2.133675 4.764299 1.088426 14 H 4.766784 2.135005 3.392668 5.935456 2.183463 15 H 1.800920 3.452846 4.220037 3.723697 4.920536 16 H 3.723039 4.218438 3.453422 1.801186 4.602439 17 S 4.180318 2.993931 3.612206 4.871549 3.526597 18 O 5.068647 3.600150 3.026796 4.211813 3.156413 19 O 3.653333 3.453974 4.587896 5.343575 4.653402 11 12 13 14 15 11 C 0.000000 12 H 3.440824 0.000000 13 H 2.184691 2.492306 0.000000 14 H 1.089123 4.305011 2.459226 0.000000 15 H 4.601400 4.924334 6.003303 5.561317 0.000000 16 H 4.918806 3.719148 5.561487 6.002447 2.084045 17 S 3.210869 4.334845 4.205547 3.759648 4.436323 18 O 3.448877 3.445789 3.660858 4.086266 4.909993 19 O 4.114815 5.355998 5.460680 4.679397 4.024662 16 17 18 19 16 H 0.000000 17 S 4.648190 0.000000 18 O 4.499164 1.408946 0.000000 19 O 4.658013 1.408860 2.622482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201742 0.8975219 0.8011545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4064049100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 0.000010 0.000041 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) = -0.104472721659E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225103 -0.000077109 0.000129816 2 6 -0.000371180 -0.000100388 0.000253137 3 6 -0.000409408 -0.000110770 0.000270926 4 6 -0.000145661 -0.000080900 0.000099884 5 1 -0.000034943 -0.000009110 0.000024732 6 1 -0.000015723 -0.000005697 0.000007954 7 6 -0.000459779 -0.000113732 0.000327870 8 6 -0.000677110 -0.000147635 0.000485140 9 1 -0.000014068 -0.000006700 0.000009548 10 6 -0.000646886 -0.000144532 0.000479502 11 6 -0.000514370 -0.000129643 0.000365351 12 1 -0.000071710 -0.000011746 0.000058826 13 1 -0.000066641 -0.000011440 0.000050379 14 1 -0.000042343 -0.000010661 0.000030038 15 1 -0.000011365 -0.000005570 0.000005550 16 1 0.000009375 -0.000010390 -0.000006164 17 16 0.001653382 0.000447629 -0.001427746 18 8 0.001579263 0.000323313 -0.001165492 19 8 0.000464270 0.000205080 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653382 RMS 0.000457238 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361860 at pt 71 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 7.93234 # 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 -1.174015 2.065707 0.946240 2 6 0 -0.981221 0.742433 0.816416 3 6 0 -1.649491 -0.069999 -0.234825 4 6 0 -2.437046 0.470723 -1.179325 5 1 0 0.419593 0.644971 2.493143 6 1 0 -0.686026 2.666991 1.699699 7 6 0 -0.080421 0.032315 1.741974 8 6 0 -1.404162 -1.523510 -0.218645 9 1 0 -2.920565 -0.109523 -1.951703 10 6 0 -0.588507 -2.104891 0.682313 11 6 0 0.095774 -1.302916 1.689088 12 1 0 -1.909311 -2.107771 -0.988917 13 1 0 -0.405121 -3.177776 0.685690 14 1 0 0.746650 -1.827051 2.387498 15 1 0 -1.824446 2.642636 0.304478 16 1 0 -2.648411 1.527668 -1.251911 17 16 0 1.769974 0.198698 -0.634501 18 8 0 1.243908 -0.738256 -1.545345 19 8 0 1.965808 1.592695 -0.582638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343533 0.000000 3 C 2.486411 1.487192 0.000000 4 C 2.942321 2.485204 1.343393 0.000000 5 H 2.636472 2.187050 3.497728 4.655939 0.000000 6 H 1.080451 2.138049 3.487372 4.022244 2.437316 7 C 2.442094 1.473895 2.525903 3.778872 1.090695 8 C 3.780530 2.526802 1.474158 2.442687 3.922013 9 H 4.022454 3.485594 2.136553 1.080297 5.610933 10 C 4.219759 2.877405 2.471358 3.676490 3.443416 11 C 3.675842 2.470815 2.875323 4.217674 2.132048 12 H 4.658693 3.499177 2.188304 2.638824 5.012596 13 H 5.305959 3.964469 3.471899 4.573680 4.308182 14 H 4.573810 3.472187 3.962991 5.304518 2.495800 15 H 1.080633 2.141001 2.771254 2.700770 3.717073 16 H 2.700963 2.770216 2.141225 1.080313 4.921101 17 S 3.827733 3.157512 3.453213 4.250865 3.435818 18 O 4.462797 3.566729 3.245888 3.891661 4.347666 19 O 3.524159 3.371242 3.994485 4.582574 3.570629 6 7 8 9 10 6 H 0.000000 7 C 2.703713 0.000000 8 C 4.664340 2.831415 0.000000 9 H 5.102443 4.661522 2.702282 0.000000 10 C 4.880107 2.438992 1.347227 4.044505 0.000000 11 C 4.046170 1.347844 2.436785 4.876254 1.457739 12 H 5.614574 3.922063 1.090805 2.437742 2.130150 13 H 5.938723 3.394975 2.133659 4.764187 1.088451 14 H 4.766764 2.134945 3.392656 5.935236 2.183460 15 H 1.800899 3.452796 4.219843 3.723736 4.920296 16 H 3.723039 4.218294 3.453329 1.801157 4.602163 17 S 4.192004 3.016501 3.635118 4.881719 3.550064 18 O 5.084355 3.626857 3.064153 4.231225 3.191849 19 O 3.659972 3.467803 4.604338 5.352432 4.668701 11 12 13 14 15 11 C 0.000000 12 H 3.440912 0.000000 13 H 2.184675 2.492350 0.000000 14 H 1.089097 4.305010 2.459103 0.000000 15 H 4.601280 4.924068 6.003083 5.561260 0.000000 16 H 4.918561 3.719119 5.561281 6.002156 2.084327 17 S 3.233707 4.356897 4.227828 3.779330 4.446838 18 O 3.478306 3.482525 3.694330 4.110961 4.926162 19 O 4.128236 5.373552 5.476071 4.690705 4.031796 16 17 18 19 16 H 0.000000 17 S 4.655050 0.000000 18 O 4.513387 1.408640 0.000000 19 O 4.662958 1.408640 2.623218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184500 0.8887374 0.7948662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9307730563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000531 -0.000157 0.000370 Rot= 1.000000 0.000047 0.000011 0.000038 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) = -0.106860157448E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221376 -0.000071780 0.000130261 2 6 -0.000341908 -0.000091023 0.000233279 3 6 -0.000367569 -0.000099296 0.000244028 4 6 -0.000147374 -0.000076493 0.000100932 5 1 -0.000032589 -0.000008316 0.000023098 6 1 -0.000016529 -0.000005404 0.000009005 7 6 -0.000428245 -0.000103680 0.000306132 8 6 -0.000595732 -0.000129096 0.000427183 9 1 -0.000013817 -0.000006400 0.000009433 10 6 -0.000596335 -0.000131511 0.000443780 11 6 -0.000491966 -0.000119820 0.000352817 12 1 -0.000061578 -0.000010346 0.000049647 13 1 -0.000061550 -0.000010065 0.000046517 14 1 -0.000041801 -0.000010053 0.000030207 15 1 -0.000011772 -0.000005280 0.000006063 16 1 0.000005506 -0.000009454 -0.000003624 17 16 0.001563009 0.000404207 -0.001329012 18 8 0.001428757 0.000304578 -0.001060703 19 8 0.000432870 0.000179233 -0.000019042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563009 RMS 0.000422093 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003231130 at pt 71 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 8.23746 # 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 -1.178108 2.064468 0.948675 2 6 0 -0.987341 0.740737 0.820624 3 6 0 -1.655889 -0.071781 -0.230342 4 6 0 -2.439893 0.469362 -1.177556 5 1 0 0.412563 0.643187 2.498068 6 1 0 -0.689767 2.665871 1.701805 7 6 0 -0.088223 0.030383 1.747567 8 6 0 -1.414550 -1.525853 -0.211047 9 1 0 -2.923623 -0.110974 -1.949721 10 6 0 -0.599243 -2.107179 0.690175 11 6 0 0.086806 -1.304950 1.695612 12 1 0 -1.922327 -2.110573 -0.979225 13 1 0 -0.418243 -3.180484 0.695600 14 1 0 0.737366 -1.829193 2.394193 15 1 0 -1.827173 2.641661 0.305782 16 1 0 -2.647925 1.526784 -1.252721 17 16 0 1.780680 0.201339 -0.643427 18 8 0 1.262836 -0.734397 -1.559779 19 8 0 1.971754 1.595440 -0.582982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343522 0.000000 3 C 2.486346 1.487168 0.000000 4 C 2.942333 2.485211 1.343396 0.000000 5 H 2.636454 2.187022 3.497698 4.655849 0.000000 6 H 1.080447 2.138030 3.487308 4.022227 2.437298 7 C 2.442044 1.473852 2.525893 3.778809 1.090673 8 C 3.780379 2.526714 1.474091 2.442612 3.922038 9 H 4.022446 3.485601 2.136575 1.080289 5.610858 10 C 4.219543 2.877197 2.471173 3.676272 3.443362 11 C 3.675717 2.470674 2.875237 4.217521 2.131968 12 H 4.658501 3.499089 2.188262 2.638802 5.012631 13 H 5.305748 3.964276 3.471768 4.573529 4.308084 14 H 4.573746 3.472071 3.962871 5.304311 2.495786 15 H 1.080625 2.141002 2.771197 2.700851 3.717047 16 H 2.701039 2.770228 2.141215 1.080309 4.920949 17 S 3.841935 3.177473 3.472066 4.262671 3.454847 18 O 4.481540 3.592442 3.274968 3.912203 4.368847 19 O 3.533778 3.384799 4.007963 4.591752 3.582001 6 7 8 9 10 6 H 0.000000 7 C 2.703655 0.000000 8 C 4.664211 2.831463 0.000000 9 H 5.102414 4.661482 2.702253 0.000000 10 C 4.879918 2.438932 1.347169 4.044333 0.000000 11 C 4.046050 1.347756 2.436845 4.876137 1.457785 12 H 5.614405 3.922120 1.090795 2.437796 2.130132 13 H 5.938522 3.394880 2.133645 4.764089 1.088473 14 H 4.766730 2.134888 3.392644 5.935041 2.183455 15 H 1.800877 3.452748 4.219662 3.723774 4.920066 16 H 3.723053 4.218176 3.453243 1.801130 4.601915 17 S 4.204420 3.039553 3.657819 4.892281 3.573764 18 O 5.100237 3.653600 3.100625 4.250547 3.227098 19 O 3.667393 3.482006 4.620374 5.361393 4.684052 11 12 13 14 15 11 C 0.000000 12 H 3.440988 0.000000 13 H 2.184657 2.492393 0.000000 14 H 1.089071 4.305008 2.458991 0.000000 15 H 4.601161 4.923822 6.002867 5.561192 0.000000 16 H 4.918346 3.719093 5.561098 6.001896 2.084590 17 S 3.257180 4.378352 4.250292 3.799829 4.457889 18 O 3.508012 3.517978 3.727748 4.136254 4.942292 19 O 4.142135 5.390307 5.491476 4.702701 4.039347 16 17 18 19 16 H 0.000000 17 S 4.662680 0.000000 18 O 4.527833 1.408356 0.000000 19 O 4.668479 1.408432 2.623898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167610 0.8799750 0.7885639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4574090299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 0.000013 0.000035 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) = -0.109054832519E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214950 -0.000066280 0.000128399 2 6 -0.000317217 -0.000082626 0.000217286 3 6 -0.000330949 -0.000089040 0.000220999 4 6 -0.000145985 -0.000071735 0.000100515 5 1 -0.000031232 -0.000007658 0.000022346 6 1 -0.000016958 -0.000005060 0.000009689 7 6 -0.000403907 -0.000095000 0.000290382 8 6 -0.000523029 -0.000113109 0.000376140 9 1 -0.000013198 -0.000006038 0.000009089 10 6 -0.000546045 -0.000118816 0.000408071 11 6 -0.000468958 -0.000110293 0.000340008 12 1 -0.000052667 -0.000009163 0.000041762 13 1 -0.000056211 -0.000008845 0.000042482 14 1 -0.000040970 -0.000009381 0.000030080 15 1 -0.000011520 -0.000004946 0.000006118 16 1 0.000002410 -0.000008518 -0.000001545 17 16 0.001476971 0.000365100 -0.001239119 18 8 0.001290129 0.000285637 -0.000966288 19 8 0.000404286 0.000155771 -0.000036414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476971 RMS 0.000389988 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125155 at pt 71 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 8.54257 # 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 -1.182401 2.063225 0.951264 2 6 0 -0.993535 0.739069 0.824902 3 6 0 -1.662165 -0.073514 -0.225930 4 6 0 -2.442917 0.467980 -1.175632 5 1 0 0.405154 0.641392 2.503318 6 1 0 -0.693905 2.664718 1.704213 7 6 0 -0.096263 0.028460 1.753376 8 6 0 -1.424452 -1.528082 -0.203789 9 1 0 -2.926759 -0.112440 -1.947654 10 6 0 -0.609885 -2.109417 0.698020 11 6 0 0.077520 -1.306993 1.702432 12 1 0 -1.934334 -2.113168 -0.970280 13 1 0 -0.431180 -3.183115 0.705419 14 1 0 0.727507 -1.831371 2.401406 15 1 0 -1.830021 2.640682 0.307164 16 1 0 -2.647988 1.525808 -1.253100 17 16 0 1.791663 0.203907 -0.652487 18 8 0 1.281401 -0.730459 -1.574073 19 8 0 1.977795 1.598086 -0.583602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343512 0.000000 3 C 2.486285 1.487147 0.000000 4 C 2.942345 2.485224 1.343400 0.000000 5 H 2.636439 2.186996 3.497670 4.655777 0.000000 6 H 1.080442 2.138011 3.487248 4.022215 2.437283 7 C 2.441996 1.473813 2.525886 3.778763 1.090651 8 C 3.780240 2.526632 1.474030 2.442542 3.922053 9 H 4.022440 3.485612 2.136596 1.080281 5.610798 10 C 4.219342 2.877005 2.471008 3.676078 3.443306 11 C 3.675598 2.470544 2.875162 4.217391 2.131893 12 H 4.658325 3.499006 2.188224 2.638778 5.012653 13 H 5.305549 3.964095 3.471650 4.573394 4.307987 14 H 4.573679 3.471961 3.962763 5.304131 2.495768 15 H 1.080617 2.141003 2.771142 2.700919 3.717023 16 H 2.701107 2.770247 2.141204 1.080304 4.920827 17 S 3.856701 3.197875 3.491110 4.274937 3.474609 18 O 4.500258 3.618001 3.303581 3.932627 4.390319 19 O 3.543869 3.398617 4.021379 4.601124 3.594098 6 7 8 9 10 6 H 0.000000 7 C 2.703600 0.000000 8 C 4.664091 2.831501 0.000000 9 H 5.102389 4.661456 2.702227 0.000000 10 C 4.879739 2.438873 1.347119 4.044182 0.000000 11 C 4.045935 1.347676 2.436899 4.876041 1.457825 12 H 5.614248 3.922164 1.090786 2.437844 2.130118 13 H 5.938330 3.394789 2.133632 4.764006 1.088493 14 H 4.766688 2.134833 3.392633 5.934872 2.183450 15 H 1.800856 3.452702 4.219497 3.723805 4.919852 16 H 3.723071 4.218086 3.453163 1.801104 4.601695 17 S 4.217544 3.063205 3.680287 4.903166 3.597607 18 O 5.116271 3.680466 3.136163 4.269674 3.262038 19 O 3.675566 3.496700 4.635997 5.370399 4.699385 11 12 13 14 15 11 C 0.000000 12 H 3.441055 0.000000 13 H 2.184638 2.492433 0.000000 14 H 1.089046 4.305005 2.458890 0.000000 15 H 4.601046 4.923601 6.002664 5.561121 0.000000 16 H 4.918163 3.719065 5.560935 6.001669 2.084811 17 S 3.281273 4.399191 4.272805 3.821132 4.469385 18 O 3.537967 3.552098 3.760923 4.162119 4.958285 19 O 4.156499 5.406263 5.506779 4.715365 4.047213 16 17 18 19 16 H 0.000000 17 S 4.671045 0.000000 18 O 4.542451 1.408094 0.000000 19 O 4.674540 1.408235 2.624523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150965 0.8712445 0.7822575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9864219488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000553 -0.000155 0.000391 Rot= 1.000000 0.000041 0.000016 0.000032 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) = -0.111074473550E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206664 -0.000060766 0.000124959 2 6 -0.000296097 -0.000075034 0.000204307 3 6 -0.000298637 -0.000079816 0.000201175 4 6 -0.000142424 -0.000066860 0.000099133 5 1 -0.000030597 -0.000007083 0.000022226 6 1 -0.000017105 -0.000004688 0.000010097 7 6 -0.000385052 -0.000087317 0.000279080 8 6 -0.000457865 -0.000099234 0.000331046 9 1 -0.000012333 -0.000005648 0.000008609 10 6 -0.000497118 -0.000106666 0.000373323 11 6 -0.000446204 -0.000101271 0.000327452 12 1 -0.000044773 -0.000008151 0.000034968 13 1 -0.000050820 -0.000007794 0.000038436 14 1 -0.000039985 -0.000008687 0.000029758 15 1 -0.000010794 -0.000004601 0.000005874 16 1 -0.000000071 -0.000007604 0.000000163 17 16 0.001394668 0.000329808 -0.001157215 18 8 0.001163653 0.000266918 -0.000881963 19 8 0.000378220 0.000134494 -0.000051429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394668 RMS 0.000360733 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048571 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 8.84769 # 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 -1.186861 2.061991 0.953985 2 6 0 -0.999829 0.737427 0.829283 3 6 0 -1.668324 -0.075199 -0.221575 4 6 0 -2.446089 0.466584 -1.173565 5 1 0 0.397208 0.639569 2.509031 6 1 0 -0.698407 2.663548 1.706901 7 6 0 -0.104615 0.026540 1.759472 8 6 0 -1.433849 -1.530196 -0.196875 9 1 0 -2.929910 -0.113906 -1.945533 10 6 0 -0.620361 -2.111591 0.705803 11 6 0 0.067932 -1.309037 1.709551 12 1 0 -1.945316 -2.115567 -0.962080 13 1 0 -0.443800 -3.185647 0.715056 14 1 0 0.717094 -1.833573 2.409136 15 1 0 -1.832893 2.639725 0.308553 16 1 0 -2.648571 1.524757 -1.253060 17 16 0 1.802903 0.206396 -0.661687 18 8 0 1.299572 -0.726455 -1.588236 19 8 0 1.983936 1.600623 -0.584502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343503 0.000000 3 C 2.486228 1.487128 0.000000 4 C 2.942354 2.485241 1.343403 0.000000 5 H 2.636422 2.186971 3.497646 4.655724 0.000000 6 H 1.080436 2.137992 3.487190 4.022204 2.437267 7 C 2.441951 1.473777 2.525883 3.778736 1.090628 8 C 3.780117 2.526556 1.473976 2.442475 3.922063 9 H 4.022431 3.485626 2.136617 1.080272 5.610756 10 C 4.219159 2.876829 2.470860 3.675907 3.443248 11 C 3.675488 2.470425 2.875098 4.217285 2.131820 12 H 4.658169 3.498928 2.188189 2.638750 5.012664 13 H 5.305368 3.963928 3.471545 4.573275 4.307891 14 H 4.573612 3.471859 3.962668 5.303979 2.495744 15 H 1.080609 2.141003 2.771089 2.700967 3.716998 16 H 2.701160 2.770269 2.141193 1.080300 4.920737 17 S 3.871991 3.218741 3.510330 4.287616 3.495292 18 O 4.518923 3.643431 3.331712 3.952882 4.412242 19 O 3.554399 3.412733 4.034737 4.610657 3.607115 6 7 8 9 10 6 H 0.000000 7 C 2.703546 0.000000 8 C 4.663982 2.831534 0.000000 9 H 5.102366 4.661446 2.702200 0.000000 10 C 4.879574 2.438815 1.347075 4.044051 0.000000 11 C 4.045827 1.347602 2.436949 4.875966 1.457858 12 H 5.614105 3.922199 1.090777 2.437879 2.130107 13 H 5.938154 3.394702 2.133620 4.763935 1.088511 14 H 4.766642 2.134781 3.392623 5.934732 2.183443 15 H 1.800834 3.452658 4.219353 3.723820 4.919659 16 H 3.723085 4.218023 3.453088 1.801079 4.601501 17 S 4.231354 3.087553 3.702481 4.914303 3.621506 18 O 5.132443 3.707545 3.170722 4.288520 3.296569 19 O 3.684467 3.511979 4.651187 5.379396 4.714636 11 12 13 14 15 11 C 0.000000 12 H 3.441115 0.000000 13 H 2.184619 2.492469 0.000000 14 H 1.089022 4.305002 2.458799 0.000000 15 H 4.600941 4.923408 6.002482 5.561050 0.000000 16 H 4.918012 3.719031 5.560792 6.001480 2.084975 17 S 3.305969 4.419377 4.295236 3.843229 4.481236 18 O 3.568156 3.584830 3.793696 4.188553 4.974065 19 O 4.171316 5.421407 5.521879 4.728685 4.055301 16 17 18 19 16 H 0.000000 17 S 4.680109 0.000000 18 O 4.557207 1.407851 0.000000 19 O 4.681116 1.408049 2.625096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134466 0.8625568 0.7759579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5179757173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000559 -0.000152 0.000400 Rot= 1.000000 0.000038 0.000019 0.000029 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) = -0.112935759223E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-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 -0.000197196 -0.000055357 0.000120523 2 6 -0.000277707 -0.000068132 0.000193622 3 6 -0.000269858 -0.000071491 0.000183981 4 6 -0.000137452 -0.000062030 0.000097166 5 1 -0.000030460 -0.000006571 0.000022505 6 1 -0.000017054 -0.000004306 0.000010299 7 6 -0.000370246 -0.000080371 0.000270957 8 6 -0.000399249 -0.000087117 0.000291072 9 1 -0.000011326 -0.000005245 0.000008064 10 6 -0.000450385 -0.000095191 0.000340264 11 6 -0.000424285 -0.000092882 0.000315457 12 1 -0.000037728 -0.000007264 0.000029098 13 1 -0.000045548 -0.000006909 0.000034519 14 1 -0.000038962 -0.000007997 0.000029318 15 1 -0.000009737 -0.000004276 0.000005453 16 1 -0.000002079 -0.000006727 0.000001583 17 16 0.001315563 0.000297870 -0.001082546 18 8 0.001049293 0.000248755 -0.000807176 19 8 0.000354416 0.000115241 -0.000064160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315563 RMS 0.000334123 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003007133 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15280 # 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 -1.191453 2.060779 0.956818 2 6 0 -1.006240 0.735811 0.833790 3 6 0 -1.674362 -0.076836 -0.217264 4 6 0 -2.449381 0.465186 -1.171361 5 1 0 0.388595 0.637707 2.515321 6 1 0 -0.703243 2.662376 1.709850 7 6 0 -0.113337 0.024622 1.765915 8 6 0 -1.442713 -1.532196 -0.190311 9 1 0 -2.933025 -0.115359 -1.943387 10 6 0 -0.630607 -2.113690 0.713490 11 6 0 0.058053 -1.311072 1.716976 12 1 0 -1.955244 -2.117773 -0.954634 13 1 0 -0.455990 -3.188064 0.724436 14 1 0 0.706134 -1.835786 2.417392 15 1 0 -1.835708 2.638809 0.309888 16 1 0 -2.649652 1.523642 -1.252608 17 16 0 1.814371 0.208800 -0.671028 18 8 0 1.317331 -0.722399 -1.602282 19 8 0 1.990176 1.603044 -0.585685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343495 0.000000 3 C 2.486175 1.487110 0.000000 4 C 2.942353 2.485261 1.343407 0.000000 5 H 2.636403 2.186947 3.497626 4.655695 0.000000 6 H 1.080428 2.137975 3.487136 4.022190 2.437248 7 C 2.441906 1.473745 2.525884 3.778728 1.090605 8 C 3.780014 2.526489 1.473927 2.442411 3.922068 9 H 4.022417 3.485642 2.136637 1.080263 5.610735 10 C 4.218998 2.876670 2.470729 3.675758 3.443190 11 C 3.675389 2.470318 2.875046 4.217204 2.131748 12 H 4.658038 3.498859 2.188157 2.638715 5.012668 13 H 5.305210 3.963777 3.471450 4.573170 4.307797 14 H 4.573547 3.471763 3.962586 5.303857 2.495715 15 H 1.080602 2.141002 2.771038 2.700987 3.716970 16 H 2.701189 2.770296 2.141181 1.080296 4.920683 17 S 3.887761 3.240071 3.529695 4.300657 3.517047 18 O 4.537518 3.668761 3.359353 3.972930 4.434760 19 O 3.565333 3.427171 4.048032 4.620325 3.621212 6 7 8 9 10 6 H 0.000000 7 C 2.703494 0.000000 8 C 4.663889 2.831562 0.000000 9 H 5.102340 4.661454 2.702171 0.000000 10 C 4.879427 2.438759 1.347036 4.043939 0.000000 11 C 4.045727 1.347534 2.436994 4.875914 1.457887 12 H 5.613982 3.922227 1.090769 2.437898 2.130098 13 H 5.937998 3.394619 2.133608 4.763874 1.088527 14 H 4.766595 2.134731 3.392614 5.934623 2.183436 15 H 1.800812 3.452615 4.219233 3.723815 4.919493 16 H 3.723087 4.217990 3.453016 1.801055 4.601333 17 S 4.245821 3.112663 3.724346 4.925621 3.645376 18 O 5.148751 3.734917 3.204260 4.307015 3.330609 19 O 3.694072 3.527918 4.665916 5.388336 4.729743 11 12 13 14 15 11 C 0.000000 12 H 3.441168 0.000000 13 H 2.184600 2.492501 0.000000 14 H 1.088998 4.304999 2.458717 0.000000 15 H 4.600847 4.923249 6.002326 5.560984 0.000000 16 H 4.917896 3.718990 5.560668 6.001330 2.085066 17 S 3.331250 4.438848 4.317469 3.866117 4.493353 18 O 3.598582 3.616111 3.825936 4.215563 4.989566 19 O 4.186575 5.435709 5.536683 4.742656 4.063526 16 17 18 19 16 H 0.000000 17 S 4.689835 0.000000 18 O 4.572081 1.407627 0.000000 19 O 4.688187 1.407873 2.625619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2118024 0.8539237 0.7696767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0523053997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 0.000023 0.000026 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) = -0.114654235882E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187061 -0.000050158 0.000115512 2 6 -0.000261375 -0.000061822 0.000184651 3 6 -0.000243983 -0.000063957 0.000168940 4 6 -0.000131650 -0.000057345 0.000094878 5 1 -0.000030653 -0.000006119 0.000022983 6 1 -0.000016874 -0.000003931 0.000010350 7 6 -0.000358303 -0.000073997 0.000264955 8 6 -0.000346376 -0.000076488 0.000255558 9 1 -0.000010247 -0.000004839 0.000007502 10 6 -0.000406399 -0.000084468 0.000309365 11 6 -0.000403586 -0.000085177 0.000304191 12 1 -0.000031395 -0.000006460 0.000024028 13 1 -0.000040506 -0.000006159 0.000030820 14 1 -0.000037969 -0.000007328 0.000028795 15 1 -0.000008455 -0.000003998 0.000004958 16 1 -0.000003728 -0.000005906 0.000002778 17 16 0.001239133 0.000268870 -0.001014320 18 8 0.000946752 0.000231430 -0.000741204 19 8 0.000332674 0.000097850 -0.000074740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239133 RMS 0.000309931 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011533 at pt 95 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.45792 # 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 -1.196148 2.059599 0.959746 2 6 0 -1.012775 0.734225 0.838440 3 6 0 -1.680270 -0.078422 -0.212991 4 6 0 -2.452772 0.463791 -1.169025 5 1 0 0.379212 0.635798 2.522281 6 1 0 -0.708389 2.661214 1.713045 7 6 0 -0.122476 0.022704 1.772752 8 6 0 -1.451014 -1.534079 -0.184106 9 1 0 -2.936060 -0.116792 -1.941233 10 6 0 -0.640569 -2.115703 0.721051 11 6 0 0.047890 -1.313090 1.724715 12 1 0 -1.964080 -2.119789 -0.947958 13 1 0 -0.467656 -3.190351 0.733503 14 1 0 0.694630 -1.838003 2.426186 15 1 0 -1.838392 2.637952 0.311119 16 1 0 -2.651218 1.522473 -1.251743 17 16 0 1.826028 0.211113 -0.680507 18 8 0 1.334668 -0.718305 -1.616233 19 8 0 1.996513 1.605336 -0.587147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343487 0.000000 3 C 2.486126 1.487095 0.000000 4 C 2.942342 2.485285 1.343411 0.000000 5 H 2.636377 2.186924 3.497612 4.655691 0.000000 6 H 1.080420 2.137959 3.487086 4.022172 2.437222 7 C 2.441863 1.473714 2.525891 3.778742 1.090582 8 C 3.779931 2.526431 1.473883 2.442349 3.922069 9 H 4.022394 3.485661 2.136656 1.080254 5.610738 10 C 4.218862 2.876527 2.470613 3.675630 3.443130 11 C 3.675301 2.470221 2.875004 4.217149 2.131678 12 H 4.657933 3.498799 2.188128 2.638669 5.012668 13 H 5.305079 3.963642 3.471366 4.573078 4.307705 14 H 4.573487 3.471675 3.962516 5.303766 2.495679 15 H 1.080596 2.141002 2.770989 2.700975 3.716938 16 H 2.701189 2.770324 2.141170 1.080292 4.920667 17 S 3.903956 3.261847 3.549158 4.314002 3.539984 18 O 4.556034 3.694015 3.386500 3.992749 4.458002 19 O 3.576635 3.441940 4.061252 4.630102 3.636511 6 7 8 9 10 6 H 0.000000 7 C 2.703441 0.000000 8 C 4.663813 2.831586 0.000000 9 H 5.102311 4.661480 2.702140 0.000000 10 C 4.879302 2.438705 1.347002 4.043844 0.000000 11 C 4.045638 1.347471 2.437036 4.875885 1.457911 12 H 5.613883 3.922250 1.090763 2.437896 2.130091 13 H 5.937866 3.394541 2.133596 4.763821 1.088541 14 H 4.766548 2.134682 3.392607 5.934545 2.183429 15 H 1.800790 3.452574 4.219142 3.723786 4.919356 16 H 3.723074 4.217987 3.452948 1.801033 4.601190 17 S 4.260909 3.138573 3.745813 4.937046 3.669133 18 O 5.165202 3.762656 3.236742 4.325108 3.364101 19 O 3.704356 3.544568 4.680151 5.397179 4.744652 11 12 13 14 15 11 C 0.000000 12 H 3.441215 0.000000 13 H 2.184581 2.492528 0.000000 14 H 1.088976 4.304996 2.458644 0.000000 15 H 4.600766 4.923126 6.002203 5.560925 0.000000 16 H 4.917815 3.718940 5.560562 6.001221 2.085071 17 S 3.357091 4.457527 4.339397 3.889792 4.505646 18 O 3.629255 3.645886 3.857543 4.243174 5.004744 19 O 4.202267 5.449132 5.551113 4.757274 4.071815 16 17 18 19 16 H 0.000000 17 S 4.700181 0.000000 18 O 4.587071 1.407421 0.000000 19 O 4.695738 1.407707 2.626093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101564 0.8453582 0.7634258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5897126742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000567 -0.000145 0.000417 Rot= 1.000000 0.000033 0.000026 0.000023 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) = -0.116244188713E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176650 -0.000045251 0.000110231 2 6 -0.000246548 -0.000056030 0.000176909 3 6 -0.000220537 -0.000057142 0.000155671 4 6 -0.000125439 -0.000052866 0.000092438 5 1 -0.000031049 -0.000005735 0.000023496 6 1 -0.000016605 -0.000003572 0.000010280 7 6 -0.000348269 -0.000068081 0.000260226 8 6 -0.000298593 -0.000067126 0.000223963 9 1 -0.000009158 -0.000004436 0.000006968 10 6 -0.000365473 -0.000074496 0.000280893 11 6 -0.000384282 -0.000078179 0.000293658 12 1 -0.000025660 -0.000005701 0.000019666 13 1 -0.000035769 -0.000005512 0.000027402 14 1 -0.000037060 -0.000006690 0.000028207 15 1 -0.000007036 -0.000003787 0.000004470 16 1 -0.000005085 -0.000005155 0.000003784 17 16 0.001164913 0.000242424 -0.000951737 18 8 0.000855479 0.000215131 -0.000683201 19 8 0.000312821 0.000082205 -0.000083322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164913 RMS 0.000287914 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003067822 at pt 95 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.76303 # 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 -1.200916 2.058461 0.962758 2 6 0 -1.019436 0.732670 0.843244 3 6 0 -1.686034 -0.079953 -0.208754 4 6 0 -2.456240 0.462406 -1.166561 5 1 0 0.368986 0.633838 2.529976 6 1 0 -0.713820 2.660072 1.716474 7 6 0 -0.132060 0.020787 1.780015 8 6 0 -1.458720 -1.535843 -0.178269 9 1 0 -2.938981 -0.118196 -1.939084 10 6 0 -0.650203 -2.117624 0.728465 11 6 0 0.037448 -1.315086 1.732773 12 1 0 -1.971783 -2.121617 -0.942066 13 1 0 -0.478725 -3.192498 0.742215 14 1 0 0.682577 -1.840215 2.435531 15 1 0 -1.840887 2.637167 0.312210 16 1 0 -2.653258 1.521258 -1.250464 17 16 0 1.837825 0.213330 -0.690116 18 8 0 1.351586 -0.714185 -1.630111 19 8 0 2.002946 1.607492 -0.588882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343481 0.000000 3 C 2.486080 1.487081 0.000000 4 C 2.942316 2.485310 1.343416 0.000000 5 H 2.636345 2.186903 3.497606 4.655714 0.000000 6 H 1.080411 2.137945 3.487039 4.022145 2.437186 7 C 2.441819 1.473687 2.525903 3.778776 1.090560 8 C 3.779871 2.526383 1.473844 2.442288 3.922068 9 H 4.022361 3.485681 2.136675 1.080245 5.610766 10 C 4.218752 2.876401 2.470511 3.675520 3.443070 11 C 3.675227 2.470135 2.874973 4.217119 2.131609 12 H 4.657858 3.498750 2.188101 2.638612 5.012664 13 H 5.304976 3.963523 3.471292 4.572998 4.307616 14 H 4.573433 3.471593 3.962459 5.303707 2.495636 15 H 1.080590 2.141002 2.770943 2.700927 3.716900 16 H 2.701154 2.770354 2.141159 1.080288 4.920691 17 S 3.920517 3.284029 3.568656 4.327590 3.564170 18 O 4.574473 3.719223 3.413158 4.012329 4.482075 19 O 3.588272 3.457035 4.074377 4.639965 3.653095 6 7 8 9 10 6 H 0.000000 7 C 2.703388 0.000000 8 C 4.663757 2.831607 0.000000 9 H 5.102275 4.661525 2.702104 0.000000 10 C 4.879200 2.438654 1.346972 4.043765 0.000000 11 C 4.045559 1.347413 2.437074 4.875880 1.457932 12 H 5.613809 3.922269 1.090757 2.437871 2.130085 13 H 5.937763 3.394467 2.133585 4.763775 1.088553 14 H 4.766503 2.134634 3.392601 5.934500 2.183422 15 H 1.800767 3.452533 4.219080 3.723729 4.919252 16 H 3.723042 4.218016 3.452882 1.801012 4.601071 17 S 4.276578 3.165291 3.766802 4.948505 3.692695 18 O 5.181810 3.790825 3.268147 4.342768 3.397011 19 O 3.715295 3.561960 4.693856 5.405893 4.759316 11 12 13 14 15 11 C 0.000000 12 H 3.441258 0.000000 13 H 2.184563 2.492550 0.000000 14 H 1.088954 4.304994 2.458579 0.000000 15 H 4.600700 4.923044 6.002115 5.560873 0.000000 16 H 4.917769 3.718878 5.560473 6.001155 2.084983 17 S 3.383460 4.475328 4.360921 3.914245 4.518027 18 O 3.660196 3.674106 3.888445 4.271412 5.019568 19 O 4.218380 5.461635 5.565106 4.772539 4.080105 16 17 18 19 16 H 0.000000 17 S 4.711103 0.000000 18 O 4.602186 1.407232 0.000000 19 O 4.703761 1.407552 2.626521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085033 0.8368738 0.7572173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1305524600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000568 -0.000140 0.000424 Rot= 1.000000 0.000030 0.000030 0.000020 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) = -0.117718515756E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166190 -0.000040674 0.000104863 2 6 -0.000232844 -0.000050711 0.000170044 3 6 -0.000199163 -0.000050997 0.000143862 4 6 -0.000119084 -0.000048625 0.000089930 5 1 -0.000031557 -0.000005431 0.000023916 6 1 -0.000016287 -0.000003239 0.000010116 7 6 -0.000339405 -0.000062575 0.000256103 8 6 -0.000255397 -0.000058865 0.000195865 9 1 -0.000008090 -0.000004033 0.000006478 10 6 -0.000327724 -0.000065251 0.000254932 11 6 -0.000366364 -0.000071856 0.000283732 12 1 -0.000020442 -0.000004949 0.000015954 13 1 -0.000031380 -0.000004927 0.000024297 14 1 -0.000036253 -0.000006083 0.000027545 15 1 -0.000005533 -0.000003661 0.000004042 16 1 -0.000006212 -0.000004493 0.000004639 17 16 0.001092456 0.000218187 -0.000893986 18 8 0.000774752 0.000200000 -0.000632238 19 8 0.000294716 0.000068184 -0.000090094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092456 RMS 0.000267817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003183187 at pt 143 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.06813 # 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 -1.205732 2.057373 0.965839 2 6 0 -1.026215 0.731151 0.848207 3 6 0 -1.691640 -0.081428 -0.204551 4 6 0 -2.459771 0.461038 -1.163971 5 1 0 0.357866 0.631829 2.538447 6 1 0 -0.719514 2.658959 1.720128 7 6 0 -0.142108 0.018874 1.787725 8 6 0 -1.465802 -1.537485 -0.172808 9 1 0 -2.941762 -0.119565 -1.936949 10 6 0 -0.659472 -2.119445 0.735718 11 6 0 0.026733 -1.317053 1.741156 12 1 0 -1.978317 -2.123257 -0.936966 13 1 0 -0.489141 -3.194498 0.750543 14 1 0 0.669973 -1.842417 2.445436 15 1 0 -1.843143 2.636464 0.313134 16 1 0 -2.655765 1.520005 -1.248771 17 16 0 1.849707 0.215445 -0.699842 18 8 0 1.368101 -0.710050 -1.643946 19 8 0 2.009475 1.609501 -0.590882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343476 0.000000 3 C 2.486039 1.487069 0.000000 4 C 2.942276 2.485337 1.343421 0.000000 5 H 2.636306 2.186884 3.497607 4.655765 0.000000 6 H 1.080401 2.137933 3.486996 4.022111 2.437140 7 C 2.441775 1.473661 2.525920 3.778832 1.090538 8 C 3.779835 2.526344 1.473809 2.442227 3.922065 9 H 4.022317 3.485703 2.136694 1.080236 5.610821 10 C 4.218668 2.876291 2.470423 3.675430 3.443010 11 C 3.675164 2.470060 2.874952 4.217116 2.131540 12 H 4.657813 3.498712 2.188077 2.638542 5.012659 13 H 5.304904 3.963421 3.471227 4.572930 4.307529 14 H 4.573383 3.471520 3.962415 5.303680 2.495587 15 H 1.080585 2.141003 2.770900 2.700842 3.716857 16 H 2.701084 2.770386 2.141149 1.080285 4.920757 17 S 3.937372 3.306559 3.588118 4.341351 3.589635 18 O 4.592845 3.744414 3.439338 4.031678 4.507065 19 O 3.600212 3.472447 4.087389 4.649898 3.671016 6 7 8 9 10 6 H 0.000000 7 C 2.703334 0.000000 8 C 4.663721 2.831626 0.000000 9 H 5.102234 4.661590 2.702064 0.000000 10 C 4.879120 2.438605 1.346946 4.043700 0.000000 11 C 4.045491 1.347360 2.437110 4.875899 1.457949 12 H 5.613762 3.922286 1.090752 2.437821 2.130079 13 H 5.937687 3.394399 2.133574 4.763736 1.088564 14 H 4.766459 2.134588 3.392598 5.934488 2.183416 15 H 1.800744 3.452494 4.219049 3.723645 4.919180 16 H 3.722988 4.218076 3.452818 1.800992 4.600976 17 S 4.292774 3.192797 3.787232 4.959923 3.715982 18 O 5.198592 3.819480 3.298470 4.359982 3.429322 19 O 3.726863 3.580108 4.707001 5.414454 4.773697 11 12 13 14 15 11 C 0.000000 12 H 3.441297 0.000000 13 H 2.184546 2.492567 0.000000 14 H 1.088934 4.304992 2.458523 0.000000 15 H 4.600650 4.923004 6.002064 5.560831 0.000000 16 H 4.917759 3.718805 5.560401 6.001132 2.084798 17 S 3.410316 4.492162 4.381957 3.939460 4.530408 18 O 3.691428 3.700742 3.918599 4.300312 5.034025 19 O 4.234901 5.473184 5.578613 4.788448 4.088344 16 17 18 19 16 H 0.000000 17 S 4.722549 0.000000 18 O 4.617446 1.407060 0.000000 19 O 4.712249 1.407406 2.626903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068397 0.8284838 0.7510630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6752065063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 0.000035 0.000016 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) = -0.119088639214E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155838 -0.000036460 0.000099514 2 6 -0.000219941 -0.000045830 0.000163770 3 6 -0.000179587 -0.000045472 0.000133265 4 6 -0.000112768 -0.000044645 0.000087402 5 1 -0.000032115 -0.000005219 0.000024148 6 1 -0.000015932 -0.000002936 0.000009869 7 6 -0.000331134 -0.000057413 0.000252063 8 6 -0.000216386 -0.000051561 0.000170921 9 1 -0.000007070 -0.000003631 0.000006049 10 6 -0.000293121 -0.000056679 0.000231444 11 6 -0.000349725 -0.000066186 0.000274223 12 1 -0.000015676 -0.000004176 0.000012848 13 1 -0.000027350 -0.000004374 0.000021515 14 1 -0.000035549 -0.000005510 0.000026792 15 1 -0.000003997 -0.000003624 0.000003710 16 1 -0.000007133 -0.000003939 0.000005354 17 16 0.001021409 0.000195848 -0.000840233 18 8 0.000703690 0.000186098 -0.000587405 19 8 0.000278221 0.000055708 -0.000095250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021409 RMS 0.000249384 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003364585 at pt 143 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.37324 # 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 -1.210570 2.056338 0.968981 2 6 0 -1.033102 0.729671 0.853326 3 6 0 -1.697074 -0.082843 -0.200383 4 6 0 -2.463349 0.459688 -1.161257 5 1 0 0.345829 0.629772 2.547714 6 1 0 -0.725446 2.657882 1.723993 7 6 0 -0.152623 0.016968 1.795886 8 6 0 -1.472237 -1.539003 -0.167725 9 1 0 -2.944385 -0.120897 -1.934831 10 6 0 -0.668351 -2.121163 0.742801 11 6 0 0.015752 -1.318987 1.749864 12 1 0 -1.983655 -2.124710 -0.932664 13 1 0 -0.498868 -3.196349 0.758475 14 1 0 0.656818 -1.844604 2.455906 15 1 0 -1.845119 2.635849 0.313872 16 1 0 -2.658728 1.518717 -1.246665 17 16 0 1.861613 0.217456 -0.709667 18 8 0 1.384240 -0.705907 -1.657768 19 8 0 2.016100 1.611357 -0.593136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343472 0.000000 3 C 2.486000 1.487058 0.000000 4 C 2.942220 2.485365 1.343426 0.000000 5 H 2.636260 2.186866 3.497615 4.655843 0.000000 6 H 1.080390 2.137922 3.486956 4.022068 2.437084 7 C 2.441732 1.473638 2.525942 3.778909 1.090517 8 C 3.779822 2.526315 1.473777 2.442166 3.922061 9 H 4.022262 3.485726 2.136712 1.080227 5.610902 10 C 4.218611 2.876197 2.470347 3.675357 3.442951 11 C 3.675114 2.469995 2.874941 4.217137 2.131473 12 H 4.657797 3.498685 2.188054 2.638461 5.012653 13 H 5.304861 3.963336 3.471170 4.572872 4.307445 14 H 4.573340 3.471453 3.962383 5.303684 2.495532 15 H 1.080580 2.141004 2.770860 2.700721 3.716807 16 H 2.700979 2.770418 2.141140 1.080283 4.920864 17 S 3.954448 3.329367 3.607465 4.355215 3.616371 18 O 4.611166 3.769618 3.465065 4.050811 4.533036 19 O 3.612426 3.488160 4.100272 4.659889 3.690292 6 7 8 9 10 6 H 0.000000 7 C 2.703279 0.000000 8 C 4.663704 2.831643 0.000000 9 H 5.102185 4.661673 2.702019 0.000000 10 C 4.879064 2.438559 1.346923 4.043651 0.000000 11 C 4.045433 1.347310 2.437143 4.875941 1.457964 12 H 5.613742 3.922302 1.090748 2.437747 2.130075 13 H 5.937641 3.394336 2.133562 4.763702 1.088574 14 H 4.766417 2.134543 3.392596 5.934509 2.183411 15 H 1.800720 3.452455 4.219049 3.723533 4.919139 16 H 3.722913 4.218167 3.452756 1.800974 4.600903 17 S 4.309438 3.221046 3.807020 4.971230 3.738920 18 O 5.215569 3.848666 3.327722 4.376757 3.461042 19 O 3.739034 3.599009 4.719559 5.422846 4.787767 11 12 13 14 15 11 C 0.000000 12 H 3.441333 0.000000 13 H 2.184530 2.492579 0.000000 14 H 1.088914 4.304992 2.458474 0.000000 15 H 4.600613 4.923004 6.002049 5.560797 0.000000 16 H 4.917783 3.718721 5.560344 6.001150 2.084519 17 S 3.437608 4.507943 4.402428 3.965410 4.542700 18 O 3.722980 3.725787 3.947990 4.329906 5.048114 19 O 4.251818 5.483750 5.591597 4.804995 4.096494 16 17 18 19 16 H 0.000000 17 S 4.734462 0.000000 18 O 4.632877 1.406904 0.000000 19 O 4.721197 1.407270 2.627242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051650 0.8202010 0.7449733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2240561212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 0.000039 0.000013 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) = -0.120364477247E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145678 -0.000032619 0.000094240 2 6 -0.000207625 -0.000041349 0.000157876 3 6 -0.000161619 -0.000040532 0.000123675 4 6 -0.000106562 -0.000040930 0.000084853 5 1 -0.000032665 -0.000005104 0.000024126 6 1 -0.000015549 -0.000002666 0.000009544 7 6 -0.000323044 -0.000052575 0.000247738 8 6 -0.000181227 -0.000045101 0.000148838 9 1 -0.000006107 -0.000003227 0.000005680 10 6 -0.000261540 -0.000048727 0.000210292 11 6 -0.000334158 -0.000061111 0.000264896 12 1 -0.000011318 -0.000003359 0.000010316 13 1 -0.000023681 -0.000003824 0.000019056 14 1 -0.000034934 -0.000004967 0.000025924 15 1 -0.000002450 -0.000003678 0.000003489 16 1 -0.000007878 -0.000003509 0.000005949 17 16 0.000951450 0.000175151 -0.000789728 18 8 0.000641359 0.000173432 -0.000547784 19 8 0.000263224 0.000044694 -0.000098979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951450 RMS 0.000232372 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003633691 at pt 191 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.67835 # 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 -1.215407 2.055362 0.972174 2 6 0 -1.040083 0.728232 0.858597 3 6 0 -1.702322 -0.084197 -0.196254 4 6 0 -2.466962 0.458360 -1.158423 5 1 0 0.332866 0.627669 2.557776 6 1 0 -0.731591 2.656845 1.728057 7 6 0 -0.163602 0.015072 1.804498 8 6 0 -1.478011 -1.540397 -0.163021 9 1 0 -2.946839 -0.122189 -1.932731 10 6 0 -0.676823 -2.122775 0.749712 11 6 0 0.004514 -1.320885 1.758893 12 1 0 -1.987782 -2.125978 -0.929150 13 1 0 -0.507883 -3.198046 0.766006 14 1 0 0.643113 -1.846775 2.466936 15 1 0 -1.846784 2.635327 0.314413 16 1 0 -2.662137 1.517399 -1.244152 17 16 0 1.873476 0.219358 -0.719569 18 8 0 1.400039 -0.701763 -1.671608 19 8 0 2.022826 1.613053 -0.595633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343470 0.000000 3 C 2.485966 1.487049 0.000000 4 C 2.942150 2.485394 1.343432 0.000000 5 H 2.636208 2.186850 3.497632 4.655946 0.000000 6 H 1.080379 2.137913 3.486919 4.022016 2.437018 7 C 2.441688 1.473616 2.525970 3.779004 1.090497 8 C 3.779830 2.526295 1.473750 2.442105 3.922056 9 H 4.022196 3.485750 2.136731 1.080219 5.611008 10 C 4.218576 2.876118 2.470283 3.675300 3.442892 11 C 3.675075 2.469938 2.874941 4.217183 2.131406 12 H 4.657811 3.498670 2.188034 2.638367 5.012647 13 H 5.304846 3.963265 3.471121 4.572824 4.307365 14 H 4.573301 3.471393 3.962364 5.303719 2.495471 15 H 1.080577 2.141007 2.770823 2.700565 3.716752 16 H 2.700839 2.770450 2.141132 1.080280 4.921008 17 S 3.971662 3.352371 3.626615 4.369109 3.644337 18 O 4.629458 3.794868 3.490373 4.069760 4.560037 19 O 3.624887 3.504156 4.113015 4.669930 3.710921 6 7 8 9 10 6 H 0.000000 7 C 2.703224 0.000000 8 C 4.663706 2.831658 0.000000 9 H 5.102130 4.661773 2.701971 0.000000 10 C 4.879029 2.438515 1.346903 4.043614 0.000000 11 C 4.045384 1.347265 2.437174 4.876007 1.457976 12 H 5.613747 3.922315 1.090745 2.437650 2.130071 13 H 5.937620 3.394278 2.133551 4.763674 1.088584 14 H 4.766376 2.134499 3.392596 5.934562 2.183407 15 H 1.800697 3.452418 4.219076 3.723395 4.919128 16 H 3.722818 4.218285 3.452697 1.800957 4.600851 17 S 4.326499 3.249974 3.826088 4.982354 3.761436 18 O 5.232764 3.878419 3.355937 4.393113 3.492194 19 O 3.751780 3.618651 4.731518 5.431065 4.801507 11 12 13 14 15 11 C 0.000000 12 H 3.441365 0.000000 13 H 2.184516 2.492586 0.000000 14 H 1.088896 4.304993 2.458432 0.000000 15 H 4.600591 4.923043 6.002069 5.560771 0.000000 16 H 4.917841 3.718625 5.560302 6.001210 2.084152 17 S 3.465277 4.522592 4.422268 3.992057 4.554817 18 O 3.754882 3.749262 3.976626 4.360222 5.061848 19 O 4.269118 5.493320 5.604036 4.822173 4.104523 16 17 18 19 16 H 0.000000 17 S 4.746776 0.000000 18 O 4.648513 1.406764 0.000000 19 O 4.730603 1.407143 2.627539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034806 0.8120366 0.7389577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7774543431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000562 -0.000124 0.000446 Rot= 1.000000 0.000022 0.000043 0.000010 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) = -0.121554486118E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135736 -0.000029145 0.000089044 2 6 -0.000195741 -0.000037240 0.000152186 3 6 -0.000145102 -0.000036136 0.000114937 4 6 -0.000100510 -0.000037488 0.000082263 5 1 -0.000033174 -0.000005087 0.000023813 6 1 -0.000015145 -0.000002430 0.000009151 7 6 -0.000314799 -0.000048033 0.000242856 8 6 -0.000149648 -0.000039381 0.000129362 9 1 -0.000005213 -0.000002827 0.000005375 10 6 -0.000232788 -0.000041328 0.000191302 11 6 -0.000319452 -0.000056596 0.000255528 12 1 -0.000007330 -0.000002483 0.000008320 13 1 -0.000020354 -0.000003260 0.000016897 14 1 -0.000034390 -0.000004451 0.000024925 15 1 -0.000000922 -0.000003821 0.000003393 16 1 -0.000008455 -0.000003206 0.000006432 17 16 0.000882346 0.000155844 -0.000741817 18 8 0.000586800 0.000161997 -0.000512502 19 8 0.000249612 0.000035071 -0.000101465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882346 RMS 0.000216555 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004032088 at pt 191 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.98346 # 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 -1.220218 2.054447 0.975408 2 6 0 -1.047143 0.726838 0.864014 3 6 0 -1.707374 -0.085489 -0.192163 4 6 0 -2.470599 0.457055 -1.155471 5 1 0 0.318988 0.625524 2.568617 6 1 0 -0.737922 2.655851 1.732308 7 6 0 -0.175031 0.013188 1.813546 8 6 0 -1.483115 -1.541666 -0.158687 9 1 0 -2.949115 -0.123442 -1.930650 10 6 0 -0.684877 -2.124278 0.756450 11 6 0 -0.006972 -1.322744 1.768236 12 1 0 -1.990697 -2.127062 -0.926408 13 1 0 -0.516176 -3.199590 0.773143 14 1 0 0.628867 -1.848926 2.478516 15 1 0 -1.848112 2.634897 0.314752 16 1 0 -2.665978 1.516051 -1.241240 17 16 0 1.885229 0.221151 -0.729524 18 8 0 1.415546 -0.697620 -1.685499 19 8 0 2.029661 1.614586 -0.598361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343468 0.000000 3 C 2.485934 1.487041 0.000000 4 C 2.942067 2.485423 1.343439 0.000000 5 H 2.636151 2.186836 3.497655 4.656072 0.000000 6 H 1.080368 2.137906 3.486886 4.021957 2.436945 7 C 2.441644 1.473597 2.526001 3.779115 1.090479 8 C 3.779856 2.526282 1.473725 2.442045 3.922051 9 H 4.022121 3.485774 2.136749 1.080211 5.611137 10 C 4.218563 2.876052 2.470229 3.675259 3.442834 11 C 3.675045 2.469891 2.874949 4.217250 2.131340 12 H 4.657849 3.498664 2.188015 2.638264 5.012642 13 H 5.304855 3.963209 3.471080 4.572786 4.307288 14 H 4.573267 3.471339 3.962356 5.303782 2.495406 15 H 1.080574 2.141011 2.770789 2.700379 3.716693 16 H 2.700670 2.770483 2.141124 1.080279 4.921186 17 S 3.988930 3.375483 3.645488 4.382957 3.673467 18 O 4.647747 3.820201 3.515308 4.088560 4.588100 19 O 3.637573 3.520420 4.125613 4.680021 3.732880 6 7 8 9 10 6 H 0.000000 7 C 2.703168 0.000000 8 C 4.663725 2.831671 0.000000 9 H 5.102069 4.661889 2.701919 0.000000 10 C 4.879011 2.438474 1.346885 4.043591 0.000000 11 C 4.045343 1.347223 2.437203 4.876094 1.457986 12 H 5.613776 3.922329 1.090744 2.437532 2.130067 13 H 5.937623 3.394225 2.133540 4.763652 1.088593 14 H 4.766336 2.134457 3.392598 5.934644 2.183404 15 H 1.800673 3.452382 4.219129 3.723234 4.919143 16 H 3.722705 4.218427 3.452639 1.800941 4.600818 17 S 4.343880 3.279500 3.844362 4.993228 3.783464 18 O 5.250200 3.908772 3.383165 4.409087 3.522818 19 O 3.765072 3.639016 4.742872 5.439113 4.814908 11 12 13 14 15 11 C 0.000000 12 H 3.441395 0.000000 13 H 2.184503 2.492589 0.000000 14 H 1.088879 4.304995 2.458397 0.000000 15 H 4.600580 4.923116 6.002118 5.560753 0.000000 16 H 4.917928 3.718521 5.560275 6.001305 2.083707 17 S 3.493256 4.536041 4.441421 4.019351 4.566674 18 O 3.787165 3.771209 4.004538 4.391286 5.075248 19 O 4.286789 5.501893 5.615923 4.839970 4.112412 16 17 18 19 16 H 0.000000 17 S 4.759422 0.000000 18 O 4.664391 1.406639 0.000000 19 O 4.740467 1.407027 2.627794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017901 0.8040007 0.7330239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3357096174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000557 -0.000119 0.000452 Rot= 1.000000 0.000020 0.000047 0.000007 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) = -0.122665770959E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126028 -0.000026025 0.000083925 2 6 -0.000184174 -0.000033481 0.000146601 3 6 -0.000129911 -0.000032249 0.000106897 4 6 -0.000094623 -0.000034309 0.000079624 5 1 -0.000033610 -0.000005164 0.000023196 6 1 -0.000014715 -0.000002227 0.000008689 7 6 -0.000306193 -0.000043760 0.000237234 8 6 -0.000121399 -0.000034316 0.000112264 9 1 -0.000004388 -0.000002428 0.000005126 10 6 -0.000206650 -0.000034442 0.000174252 11 6 -0.000305391 -0.000052590 0.000245944 12 1 -0.000003692 -0.000001545 0.000006827 13 1 -0.000017352 -0.000002672 0.000015020 14 1 -0.000033884 -0.000003955 0.000023774 15 1 0.000000573 -0.000004044 0.000003415 16 1 -0.000008883 -0.000003039 0.000006812 17 16 0.000814011 0.000137724 -0.000695953 18 8 0.000539051 0.000151735 -0.000480778 19 8 0.000237258 0.000026788 -0.000102871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814011 RMS 0.000201746 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004660901 at pt 25 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.28857 # 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 -1.224982 2.053593 0.978675 2 6 0 -1.054264 0.725490 0.869565 3 6 0 -1.712221 -0.086719 -0.188112 4 6 0 -2.474251 0.455771 -1.152405 5 1 0 0.304215 0.623341 2.580209 6 1 0 -0.744411 2.654904 1.736729 7 6 0 -0.186894 0.011318 1.823012 8 6 0 -1.487550 -1.542812 -0.154714 9 1 0 -2.951212 -0.124657 -1.928583 10 6 0 -0.692508 -2.125675 0.763020 11 6 0 -0.018691 -1.324563 1.777879 12 1 0 -1.992409 -2.127966 -0.924411 13 1 0 -0.523746 -3.200983 0.779896 14 1 0 0.614093 -1.851058 2.490627 15 1 0 -1.849082 2.634561 0.314890 16 1 0 -2.670235 1.514673 -1.237941 17 16 0 1.896802 0.222834 -0.739503 18 8 0 1.430811 -0.693478 -1.699476 19 8 0 2.036618 1.615952 -0.601309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343468 0.000000 3 C 2.485905 1.487034 0.000000 4 C 2.941973 2.485452 1.343445 0.000000 5 H 2.636091 2.186825 3.497684 4.656217 0.000000 6 H 1.080356 2.137901 3.486855 4.021893 2.436867 7 C 2.441601 1.473579 2.526035 3.779239 1.090462 8 C 3.779899 2.526277 1.473703 2.441986 3.922046 9 H 4.022038 3.485798 2.136768 1.080204 5.611284 10 C 4.218567 2.875997 2.470184 3.675231 3.442778 11 C 3.675024 2.469851 2.874965 4.217336 2.131275 12 H 4.657909 3.498668 2.187998 2.638153 5.012638 13 H 5.304885 3.963165 3.471045 4.572756 4.307215 14 H 4.573237 3.471291 3.962357 5.303868 2.495336 15 H 1.080572 2.141017 2.770759 2.700169 3.716633 16 H 2.700477 2.770515 2.141118 1.080278 4.921391 17 S 4.006163 3.398610 3.664001 4.396686 3.703677 18 O 4.666061 3.845652 3.539920 4.107259 4.617243 19 O 3.650468 3.536940 4.138069 4.690168 3.756136 6 7 8 9 10 6 H 0.000000 7 C 2.703112 0.000000 8 C 4.663757 2.831683 0.000000 9 H 5.102003 4.662017 2.701866 0.000000 10 C 4.879009 2.438435 1.346869 4.043580 0.000000 11 C 4.045308 1.347185 2.437231 4.876198 1.457995 12 H 5.613823 3.922341 1.090744 2.437399 2.130064 13 H 5.937645 3.394177 2.133529 4.763636 1.088601 14 H 4.766297 2.134417 3.392602 5.934752 2.183403 15 H 1.800650 3.452348 4.219203 3.723055 4.919179 16 H 3.722578 4.218589 3.452584 1.800927 4.600802 17 S 4.361500 3.309533 3.861777 5.003788 3.804944 18 O 5.267898 3.939749 3.409471 4.424723 3.552965 19 O 3.778884 3.660080 4.753630 5.447002 4.827970 11 12 13 14 15 11 C 0.000000 12 H 3.441423 0.000000 13 H 2.184491 2.492588 0.000000 14 H 1.088863 4.304999 2.458369 0.000000 15 H 4.600579 4.923218 6.002192 5.560741 0.000000 16 H 4.918040 3.718410 5.560260 6.001432 2.083201 17 S 3.521472 4.548232 4.459837 4.047235 4.578189 18 O 3.819859 3.791691 4.031769 4.423119 5.088340 19 O 4.304819 5.509481 5.627260 4.858375 4.120152 16 17 18 19 16 H 0.000000 17 S 4.772328 0.000000 18 O 4.680547 1.406529 0.000000 19 O 4.750792 1.406919 2.628010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000987 0.7961012 0.7271781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8990798943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 0.000051 0.000005 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) = -0.123704252796E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-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=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-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 -0.000116547 -0.000023248 0.000078867 2 6 -0.000172865 -0.000030041 0.000141027 3 6 -0.000115943 -0.000028830 0.000099462 4 6 -0.000088903 -0.000031393 0.000076915 5 1 -0.000033948 -0.000005325 0.000022275 6 1 -0.000014262 -0.000002055 0.000008169 7 6 -0.000297096 -0.000039742 0.000230798 8 6 -0.000096244 -0.000029837 0.000097325 9 1 -0.000003633 -0.000002032 0.000004926 10 6 -0.000182916 -0.000028021 0.000158937 11 6 -0.000291778 -0.000049039 0.000236002 12 1 -0.000000384 -0.000000547 0.000005791 13 1 -0.000014648 -0.000002057 0.000013399 14 1 -0.000033399 -0.000003482 0.000022471 15 1 0.000002020 -0.000004339 0.000003549 16 1 -0.000009164 -0.000003001 0.000007094 17 16 0.000746447 0.000120647 -0.000651757 18 8 0.000497213 0.000142576 -0.000451899 19 8 0.000226047 0.000019765 -0.000103349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746447 RMS 0.000187792 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005553771 at pt 34 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.59368 # 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 -1.229679 2.052800 0.981966 2 6 0 -1.061431 0.724188 0.875240 3 6 0 -1.716857 -0.087887 -0.184101 4 6 0 -2.477910 0.454507 -1.149229 5 1 0 0.288573 0.621123 2.592514 6 1 0 -0.751028 2.654004 1.741303 7 6 0 -0.199170 0.009464 1.832873 8 6 0 -1.491321 -1.543835 -0.151086 9 1 0 -2.953128 -0.125838 -1.926527 10 6 0 -0.699718 -2.126964 0.769427 11 6 0 -0.030633 -1.326342 1.787808 12 1 0 -1.992939 -2.128693 -0.923126 13 1 0 -0.530602 -3.202225 0.786283 14 1 0 0.598807 -1.853171 2.503244 15 1 0 -1.849677 2.634315 0.314826 16 1 0 -2.674890 1.513264 -1.234271 17 16 0 1.908126 0.224408 -0.749478 18 8 0 1.445893 -0.689333 -1.713568 19 8 0 2.043714 1.617152 -0.604469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343469 0.000000 3 C 2.485879 1.487028 0.000000 4 C 2.941872 2.485480 1.343452 0.000000 5 H 2.636030 2.186816 3.497718 4.656375 0.000000 6 H 1.080345 2.137897 3.486828 4.021825 2.436788 7 C 2.441560 1.473562 2.526071 3.779371 1.090447 8 C 3.779953 2.526277 1.473683 2.441929 3.922041 9 H 4.021949 3.485823 2.136786 1.080197 5.611445 10 C 4.218585 2.875952 2.470146 3.675214 3.442723 11 C 3.675010 2.469818 2.874987 4.217437 2.131212 12 H 4.657985 3.498679 2.187983 2.638037 5.012634 13 H 5.304931 3.963131 3.471016 4.572735 4.307146 14 H 4.573211 3.471248 3.962367 5.303972 2.495264 15 H 1.080570 2.141023 2.770731 2.699944 3.716573 16 H 2.700267 2.770547 2.141114 1.080277 4.921617 17 S 4.023274 3.421660 3.682076 4.410222 3.734868 18 O 4.684430 3.871258 3.564267 4.125903 4.647475 19 O 3.663559 3.553709 4.150393 4.700382 3.780647 6 7 8 9 10 6 H 0.000000 7 C 2.703058 0.000000 8 C 4.663799 2.831693 0.000000 9 H 5.101936 4.662154 2.701812 0.000000 10 C 4.879019 2.438399 1.346855 4.043579 0.000000 11 C 4.045279 1.347150 2.437257 4.876318 1.458002 12 H 5.613885 3.922353 1.090745 2.437254 2.130061 13 H 5.937682 3.394134 2.133518 4.763626 1.088610 14 H 4.766259 2.134379 3.392608 5.934880 2.183404 15 H 1.800626 3.452315 4.219292 3.722864 4.919232 16 H 3.722442 4.218765 3.452532 1.800914 4.600801 17 S 4.379272 3.339975 3.878272 5.013972 3.825816 18 O 5.285878 3.971372 3.434930 4.440075 3.582693 19 O 3.793190 3.681824 4.763807 5.454749 4.840703 11 12 13 14 15 11 C 0.000000 12 H 3.441449 0.000000 13 H 2.184481 2.492585 0.000000 14 H 1.088849 4.305005 2.458347 0.000000 15 H 4.600587 4.923341 6.002285 5.560735 0.000000 16 H 4.918173 3.718295 5.560256 6.001583 2.082651 17 S 3.549849 4.559116 4.477474 4.075640 4.589279 18 O 3.852992 3.810790 4.058376 4.455735 5.101157 19 O 4.323201 5.516109 5.638057 4.877374 4.127738 16 17 18 19 16 H 0.000000 17 S 4.785416 0.000000 18 O 4.697021 1.406433 0.000000 19 O 4.761582 1.406822 2.628187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984132 0.7883449 0.7214253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4677733083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 0.000054 0.000002 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) = -0.124674873492E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-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=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-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 -0.000107295 -0.000020798 0.000073858 2 6 -0.000161770 -0.000026888 0.000135422 3 6 -0.000103119 -0.000025844 0.000092544 4 6 -0.000083335 -0.000028724 0.000074119 5 1 -0.000034181 -0.000005561 0.000021069 6 1 -0.000013780 -0.000001909 0.000007589 7 6 -0.000287454 -0.000035964 0.000223532 8 6 -0.000073954 -0.000025867 0.000084328 9 1 -0.000002944 -0.000001645 0.000004767 10 6 -0.000161361 -0.000022031 0.000145158 11 6 -0.000278481 -0.000045910 0.000225625 12 1 0.000002604 0.000000502 0.000005172 13 1 -0.000012221 -0.000001416 0.000012007 14 1 -0.000032910 -0.000003030 0.000021018 15 1 0.000003409 -0.000004700 0.000003788 16 1 -0.000009313 -0.000003084 0.000007288 17 16 0.000679800 0.000104480 -0.000609029 18 8 0.000460453 0.000134472 -0.000425224 19 8 0.000215851 0.000013917 -0.000103034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679800 RMS 0.000174583 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006749825 at pt 51 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.89879 # 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 -1.234286 2.052068 0.985271 2 6 0 -1.068627 0.722932 0.881027 3 6 0 -1.721280 -0.088996 -0.180130 4 6 0 -2.481568 0.453260 -1.145947 5 1 0 0.272095 0.618870 2.605490 6 1 0 -0.757744 2.653151 1.746013 7 6 0 -0.211838 0.007626 1.843103 8 6 0 -1.494437 -1.544738 -0.147787 9 1 0 -2.954867 -0.126989 -1.924479 10 6 0 -0.706507 -2.128147 0.775678 11 6 0 -0.042782 -1.328082 1.798004 12 1 0 -1.992313 -2.129244 -0.922513 13 1 0 -0.536755 -3.203320 0.792324 14 1 0 0.583029 -1.855265 2.516337 15 1 0 -1.849882 2.634157 0.314565 16 1 0 -2.679924 1.511819 -1.230247 17 16 0 1.919134 0.225872 -0.759420 18 8 0 1.460847 -0.685183 -1.727807 19 8 0 2.050967 1.618187 -0.607834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343470 0.000000 3 C 2.485855 1.487023 0.000000 4 C 2.941766 2.485508 1.343459 0.000000 5 H 2.635972 2.186809 3.497756 4.656540 0.000000 6 H 1.080334 2.137895 3.486804 4.021757 2.436712 7 C 2.441520 1.473547 2.526108 3.779509 1.090433 8 C 3.780015 2.526282 1.473665 2.441874 3.922036 9 H 4.021857 3.485848 2.136805 1.080192 5.611614 10 C 4.218611 2.875914 2.470116 3.675207 3.442670 11 C 3.675001 2.469790 2.875014 4.217547 2.131151 12 H 4.658070 3.498695 2.187969 2.637920 5.012633 13 H 5.304986 3.963106 3.470991 4.572720 4.307081 14 H 4.573188 3.471211 3.962383 5.304089 2.495190 15 H 1.080570 2.141032 2.770708 2.699710 3.716517 16 H 2.700047 2.770577 2.141110 1.080277 4.921854 17 S 4.040173 3.444540 3.699639 4.423492 3.766936 18 O 4.702880 3.897056 3.588408 4.144545 4.678798 19 O 3.676836 3.570722 4.162601 4.710678 3.806372 6 7 8 9 10 6 H 0.000000 7 C 2.703006 0.000000 8 C 4.663847 2.831702 0.000000 9 H 5.101867 4.662297 2.701760 0.000000 10 C 4.879036 2.438364 1.346843 4.043588 0.000000 11 C 4.045255 1.347118 2.437282 4.876448 1.458008 12 H 5.613956 3.922364 1.090748 2.437103 2.130059 13 H 5.937728 3.394095 2.133508 4.763622 1.088618 14 H 4.766223 2.134342 3.392616 5.935023 2.183406 15 H 1.800602 3.452286 4.219392 3.722666 4.919295 16 H 3.722303 4.218948 3.452483 1.800902 4.600811 17 S 4.397108 3.370726 3.893793 5.023720 3.846027 18 O 5.304154 4.003656 3.459625 4.455199 3.612065 19 O 3.807966 3.704225 4.773429 5.462378 4.853122 11 12 13 14 15 11 C 0.000000 12 H 3.441475 0.000000 13 H 2.184473 2.492580 0.000000 14 H 1.088836 4.305014 2.458331 0.000000 15 H 4.600601 4.923478 6.002390 5.560733 0.000000 16 H 4.918319 3.718179 5.560261 6.001750 2.082080 17 S 3.578311 4.568654 4.494292 4.104497 4.599865 18 O 3.886588 3.828594 4.084420 4.489145 5.113729 19 O 4.341928 5.521810 5.648334 4.896953 4.135170 16 17 18 19 16 H 0.000000 17 S 4.798611 0.000000 18 O 4.713849 1.406351 0.000000 19 O 4.772844 1.406733 2.628326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967414 0.7807370 0.7157691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0419647139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 0.000058 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) = -0.125581815552E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-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 -0.000098271 -0.000018657 0.000068892 2 6 -0.000150891 -0.000024004 0.000129781 3 6 -0.000091346 -0.000023246 0.000086069 4 6 -0.000077925 -0.000026296 0.000071243 5 1 -0.000034300 -0.000005864 0.000019601 6 1 -0.000013271 -0.000001789 0.000006963 7 6 -0.000277278 -0.000032407 0.000215471 8 6 -0.000054313 -0.000022358 0.000073085 9 1 -0.000002319 -0.000001268 0.000004644 10 6 -0.000141797 -0.000016451 0.000132741 11 6 -0.000265407 -0.000043154 0.000214804 12 1 0.000005285 0.000001591 0.000004908 13 1 -0.000010049 -0.000000754 0.000010819 14 1 -0.000032405 -0.000002600 0.000019427 15 1 0.000004737 -0.000005115 0.000004118 16 1 -0.000009339 -0.000003276 0.000007398 17 16 0.000614339 0.000089128 -0.000567703 18 8 0.000428016 0.000127364 -0.000400211 19 8 0.000206536 0.000009156 -0.000102051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614339 RMS 0.000162050 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008285134 at pt 34 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.20390 # 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 -1.238783 2.051395 0.988582 2 6 0 -1.075838 0.721722 0.886916 3 6 0 -1.725485 -0.090047 -0.176200 4 6 0 -2.485218 0.452026 -1.142565 5 1 0 0.254813 0.616585 2.619093 6 1 0 -0.764526 2.652346 1.750841 7 6 0 -0.224875 0.005803 1.853675 8 6 0 -1.496912 -1.545523 -0.144797 9 1 0 -2.956431 -0.128115 -1.922435 10 6 0 -0.712882 -2.129227 0.781780 11 6 0 -0.055125 -1.329782 1.808449 12 1 0 -1.990564 -2.129624 -0.922531 13 1 0 -0.542217 -3.204269 0.798037 14 1 0 0.566778 -1.857342 2.529874 15 1 0 -1.849679 2.634082 0.314110 16 1 0 -2.685317 1.510336 -1.225885 17 16 0 1.929760 0.227229 -0.769301 18 8 0 1.475731 -0.681021 -1.742218 19 8 0 2.058400 1.619060 -0.611397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343472 0.000000 3 C 2.485833 1.487019 0.000000 4 C 2.941661 2.485535 1.343465 0.000000 5 H 2.635920 2.186806 3.497795 4.656707 0.000000 6 H 1.080324 2.137894 3.486782 4.021689 2.436645 7 C 2.441483 1.473533 2.526145 3.779645 1.090421 8 C 3.780079 2.526289 1.473650 2.441821 3.922032 9 H 4.021766 3.485873 2.136823 1.080187 5.611786 10 C 4.218641 2.875882 2.470090 3.675207 3.442620 11 C 3.674995 2.469767 2.875044 4.217662 2.131092 12 H 4.658160 3.498714 2.187957 2.637805 5.012632 13 H 5.305046 3.963087 3.470971 4.572711 4.307021 14 H 4.573167 3.471177 3.962403 5.304213 2.495115 15 H 1.080570 2.141041 2.770687 2.699478 3.716467 16 H 2.699828 2.770607 2.141107 1.080278 4.922094 17 S 4.056771 3.467159 3.716618 4.436427 3.799771 18 O 4.721436 3.923078 3.612402 4.163231 4.711205 19 O 3.690293 3.587980 4.174713 4.721077 3.833269 6 7 8 9 10 6 H 0.000000 7 C 2.702959 0.000000 8 C 4.663897 2.831710 0.000000 9 H 5.101800 4.662439 2.701710 0.000000 10 C 4.879055 2.438332 1.346833 4.043604 0.000000 11 C 4.045234 1.347089 2.437306 4.876584 1.458014 12 H 5.614030 3.922376 1.090751 2.436954 2.130058 13 H 5.937777 3.394060 2.133499 4.763624 1.088626 14 H 4.766189 2.134308 3.392626 5.935173 2.183411 15 H 1.800579 3.452260 4.219495 3.722468 4.919363 16 H 3.722166 4.219133 3.452438 1.800890 4.600830 17 S 4.414916 3.401688 3.908290 5.032976 3.865526 18 O 5.322739 4.036612 3.483637 4.470150 3.641139 19 O 3.823187 3.727267 4.782525 5.469915 4.865244 11 12 13 14 15 11 C 0.000000 12 H 3.441500 0.000000 13 H 2.184466 2.492574 0.000000 14 H 1.088824 4.305025 2.458321 0.000000 15 H 4.600619 4.923620 6.002499 5.560735 0.000000 16 H 4.918472 3.718066 5.560273 6.001925 2.081510 17 S 3.606778 4.576809 4.510255 4.133729 4.609867 18 O 3.920669 3.845197 4.109963 4.523351 5.126085 19 O 4.360999 5.526622 5.658111 4.917103 4.142452 16 17 18 19 16 H 0.000000 17 S 4.811836 0.000000 18 O 4.731064 1.406282 0.000000 19 O 4.784586 1.406654 2.628428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950918 0.7732819 0.7102127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6218140271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000532 -0.000098 0.000473 Rot= 1.000000 0.000012 0.000061 -0.000003 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) = -0.126428714661E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-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 -0.000089483 -0.000016812 0.000063967 2 6 -0.000140236 -0.000021361 0.000124103 3 6 -0.000080567 -0.000020997 0.000079996 4 6 -0.000072665 -0.000024087 0.000068286 5 1 -0.000034307 -0.000006225 0.000017898 6 1 -0.000012741 -0.000001690 0.000006300 7 6 -0.000266648 -0.000029076 0.000206722 8 6 -0.000037098 -0.000019259 0.000063396 9 1 -0.000001758 -0.000000902 0.000004550 10 6 -0.000124057 -0.000011252 0.000121523 11 6 -0.000252521 -0.000040748 0.000203568 12 1 0.000007678 0.000002708 0.000004975 13 1 -0.000008106 -0.000000075 0.000009810 14 1 -0.000031874 -0.000002187 0.000017710 15 1 0.000006001 -0.000005583 0.000004528 16 1 -0.000009255 -0.000003565 0.000007435 17 16 0.000550418 0.000074554 -0.000527889 18 8 0.000399240 0.000121196 -0.000376378 19 8 0.000197977 0.000005362 -0.000100500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550418 RMS 0.000150158 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010190461 at pt 51 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.50900 # 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 -1.243147 2.050779 0.991889 2 6 0 -1.083048 0.720557 0.892894 3 6 0 -1.729472 -0.091043 -0.172309 4 6 0 -2.488853 0.450801 -1.139087 5 1 0 0.236759 0.614266 2.633277 6 1 0 -0.771343 2.651588 1.755766 7 6 0 -0.238260 0.003995 1.864562 8 6 0 -1.498759 -1.546193 -0.142099 9 1 0 -2.957824 -0.129223 -1.920390 10 6 0 -0.718847 -2.130204 0.787741 11 6 0 -0.067646 -1.331447 1.819120 12 1 0 -1.987724 -2.129835 -0.923137 13 1 0 -0.547004 -3.205076 0.803443 14 1 0 0.550076 -1.859407 2.543820 15 1 0 -1.849052 2.634088 0.313463 16 1 0 -2.691049 1.508807 -1.221205 17 16 0 1.939940 0.228482 -0.779093 18 8 0 1.490596 -0.676842 -1.756820 19 8 0 2.066036 1.619776 -0.615154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343474 0.000000 3 C 2.485813 1.487016 0.000000 4 C 2.941560 2.485560 1.343471 0.000000 5 H 2.635877 2.186806 3.497833 4.656868 0.000000 6 H 1.080314 2.137893 3.486762 4.021627 2.436591 7 C 2.441450 1.473521 2.526180 3.779777 1.090411 8 C 3.780141 2.526298 1.473636 2.441773 3.922029 9 H 4.021677 3.485897 2.136842 1.080182 5.611953 10 C 4.218671 2.875854 2.470068 3.675211 3.442572 11 C 3.674991 2.469748 2.875075 4.217777 2.131035 12 H 4.658245 3.498735 2.187947 2.637697 5.012633 13 H 5.305104 3.963072 3.470954 4.572706 4.306965 14 H 4.573149 3.471148 3.962425 5.304334 2.495041 15 H 1.080570 2.141052 2.770670 2.699258 3.716426 16 H 2.699618 2.770636 2.141105 1.080279 4.922326 17 S 4.072982 3.489432 3.732944 4.448959 3.833266 18 O 4.740113 3.949349 3.636300 4.182008 4.744683 19 O 3.703922 3.605486 4.186752 4.731599 3.861297 6 7 8 9 10 6 H 0.000000 7 C 2.702917 0.000000 8 C 4.663945 2.831718 0.000000 9 H 5.101738 4.662578 2.701665 0.000000 10 C 4.879074 2.438301 1.346823 4.043627 0.000000 11 C 4.045215 1.347063 2.437330 4.876721 1.458019 12 H 5.614099 3.922387 1.090755 2.436813 2.130059 13 H 5.937824 3.394029 2.133490 4.763632 1.088635 14 H 4.766157 2.134276 3.392638 5.935324 2.183418 15 H 1.800556 3.452238 4.219596 3.722279 4.919429 16 H 3.722039 4.219311 3.452397 1.800880 4.600852 17 S 4.432607 3.432763 3.921719 5.041686 3.884265 18 O 5.341636 4.070244 3.507041 4.484984 3.669971 19 O 3.838830 3.750936 4.791127 5.477390 4.877093 11 12 13 14 15 11 C 0.000000 12 H 3.441525 0.000000 13 H 2.184461 2.492568 0.000000 14 H 1.088813 4.305038 2.458317 0.000000 15 H 4.600638 4.923756 6.002603 5.560738 0.000000 16 H 4.918624 3.717960 5.560290 6.002098 2.080967 17 S 3.635174 4.583552 4.525332 4.163263 4.619208 18 O 3.955247 3.860690 4.135061 4.558349 5.138247 19 O 4.380412 5.530588 5.667415 4.937811 4.149587 16 17 18 19 16 H 0.000000 17 S 4.825013 0.000000 18 O 4.748695 1.406226 0.000000 19 O 4.796818 1.406583 2.628496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934735 0.7659833 0.7047585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2074871705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 0.000063 -0.000005 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) = -0.127218846535E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-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 -0.000080951 -0.000015254 0.000059100 2 6 -0.000129836 -0.000018936 0.000118432 3 6 -0.000070707 -0.000019073 0.000074272 4 6 -0.000067570 -0.000022084 0.000065271 5 1 -0.000034218 -0.000006636 0.000015995 6 1 -0.000012187 -0.000001610 0.000005603 7 6 -0.000255655 -0.000025954 0.000197394 8 6 -0.000022101 -0.000016522 0.000055087 9 1 -0.000001252 -0.000000549 0.000004475 10 6 -0.000107981 -0.000006415 0.000111378 11 6 -0.000239834 -0.000038663 0.000191995 12 1 0.000009795 0.000003841 0.000005319 13 1 -0.000006376 0.000000615 0.000008960 14 1 -0.000031318 -0.000001796 0.000015891 15 1 0.000007203 -0.000006097 0.000005009 16 1 -0.000009076 -0.000003938 0.000007409 17 16 0.000488502 0.000060751 -0.000489795 18 8 0.000373529 0.000115925 -0.000353321 19 8 0.000190033 0.000002394 -0.000098474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489795 RMS 0.000138903 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012503291 at pt 51 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.81411 # 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 -1.247355 2.050217 0.995181 2 6 0 -1.090242 0.719434 0.898950 3 6 0 -1.733240 -0.091987 -0.168458 4 6 0 -2.492469 0.449579 -1.135519 5 1 0 0.217964 0.611911 2.647998 6 1 0 -0.778160 2.650875 1.760769 7 6 0 -0.251974 0.002199 1.875736 8 6 0 -1.499992 -1.546749 -0.139674 9 1 0 -2.959049 -0.130316 -1.918341 10 6 0 -0.724407 -2.131082 0.793565 11 6 0 -0.080333 -1.333077 1.829998 12 1 0 -1.983825 -2.129878 -0.924290 13 1 0 -0.551127 -3.205742 0.808560 14 1 0 0.532945 -1.861463 2.558140 15 1 0 -1.847982 2.634169 0.312626 16 1 0 -2.697100 1.507227 -1.216225 17 16 0 1.949616 0.229633 -0.788772 18 8 0 1.505488 -0.672641 -1.771625 19 8 0 2.073897 1.620341 -0.619100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343475 0.000000 3 C 2.485794 1.487014 0.000000 4 C 2.941467 2.485584 1.343476 0.000000 5 H 2.635847 2.186808 3.497869 4.657015 0.000000 6 H 1.080305 2.137893 3.486744 4.021572 2.436557 7 C 2.441422 1.473510 2.526213 3.779898 1.090403 8 C 3.780196 2.526306 1.473623 2.441730 3.922027 9 H 4.021595 3.485921 2.136860 1.080179 5.612109 10 C 4.218694 2.875827 2.470048 3.675216 3.442527 11 C 3.674988 2.469730 2.875105 4.217884 2.130982 12 H 4.658320 3.498754 2.187939 2.637600 5.012636 13 H 5.305154 3.963057 3.470940 4.572704 4.306913 14 H 4.573134 3.471121 3.962446 5.304447 2.494968 15 H 1.080571 2.141064 2.770656 2.699059 3.716399 16 H 2.699428 2.770663 2.141104 1.080281 4.922540 17 S 4.088721 3.511275 3.748554 4.461023 3.867318 18 O 4.758919 3.975885 3.660145 4.200913 4.779211 19 O 3.717717 3.623243 4.198743 4.742264 3.890418 6 7 8 9 10 6 H 0.000000 7 C 2.702883 0.000000 8 C 4.663986 2.831725 0.000000 9 H 5.101681 4.662708 2.701627 0.000000 10 C 4.879086 2.438272 1.346815 4.043652 0.000000 11 C 4.045198 1.347039 2.437353 4.876852 1.458024 12 H 5.614157 3.922398 1.090760 2.436688 2.130061 13 H 5.937862 3.394000 2.133483 4.763646 1.088644 14 H 4.766130 2.134246 3.392650 5.935468 2.183427 15 H 1.800532 3.452221 4.219686 3.722105 4.919486 16 H 3.721928 4.219476 3.452361 1.800870 4.600876 17 S 4.450094 3.463861 3.934038 5.049801 3.902199 18 O 5.360840 4.104549 3.529906 4.499748 3.698605 19 O 3.854868 3.775218 4.799269 5.484832 4.888691 11 12 13 14 15 11 C 0.000000 12 H 3.441551 0.000000 13 H 2.184457 2.492564 0.000000 14 H 1.088804 4.305055 2.458318 0.000000 15 H 4.600657 4.923876 6.002695 5.560743 0.000000 16 H 4.918767 3.717865 5.560308 6.002258 2.080476 17 S 3.663429 4.588858 4.539491 4.193025 4.627810 18 O 3.990324 3.875155 4.159762 4.594127 5.150229 19 O 4.400167 5.533750 5.676270 4.959068 4.156573 16 17 18 19 16 H 0.000000 17 S 4.838071 0.000000 18 O 4.766764 1.406182 0.000000 19 O 4.809549 1.406522 2.628529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918959 0.7588448 0.6994089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7991793093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 0.000066 -0.000007 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) = -0.127955274771E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-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 -0.000072701 -0.000013969 0.000054302 2 6 -0.000119731 -0.000016703 0.000112799 3 6 -0.000061722 -0.000017433 0.000068877 4 6 -0.000062643 -0.000020266 0.000062220 5 1 -0.000034040 -0.000007094 0.000013925 6 1 -0.000011620 -0.000001546 0.000004888 7 6 -0.000244440 -0.000023046 0.000187636 8 6 -0.000009115 -0.000014115 0.000047993 9 1 -0.000000800 -0.000000211 0.000004420 10 6 -0.000093441 -0.000001922 0.000102209 11 6 -0.000227388 -0.000036874 0.000180178 12 1 0.000011658 0.000004982 0.000005895 13 1 -0.000004840 0.000001312 0.000008249 14 1 -0.000030741 -0.000001426 0.000013990 15 1 0.000008345 -0.000006657 0.000005556 16 1 -0.000008808 -0.000004383 0.000007324 17 16 0.000429073 0.000047773 -0.000453691 18 8 0.000350371 0.000111493 -0.000330717 19 8 0.000182582 0.000000084 -0.000096053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453691 RMS 0.000128300 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015262420 at pt 51 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 13.11922 # 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 -1.251384 2.049706 0.998448 2 6 0 -1.097407 0.718352 0.905073 3 6 0 -1.736787 -0.092881 -0.164646 4 6 0 -2.496057 0.448357 -1.131865 5 1 0 0.198456 0.609517 2.663212 6 1 0 -0.784942 2.650205 1.765829 7 6 0 -0.265997 0.000411 1.887173 8 6 0 -1.500624 -1.547194 -0.137505 9 1 0 -2.960110 -0.131402 -1.916286 10 6 0 -0.729566 -2.131862 0.799258 11 6 0 -0.093172 -1.334677 1.841059 12 1 0 -1.978901 -2.129754 -0.925949 13 1 0 -0.554600 -3.206269 0.813405 14 1 0 0.515404 -1.863515 2.572798 15 1 0 -1.846448 2.634322 0.311599 16 1 0 -2.703450 1.505591 -1.210962 17 16 0 1.958735 0.230686 -0.798316 18 8 0 1.520443 -0.668414 -1.786635 19 8 0 2.082006 1.620759 -0.623232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343477 0.000000 3 C 2.485777 1.487013 0.000000 4 C 2.941388 2.485605 1.343481 0.000000 5 H 2.635834 2.186815 3.497901 4.657143 0.000000 6 H 1.080297 2.137894 3.486727 4.021527 2.436550 7 C 2.441400 1.473501 2.526241 3.780002 1.090395 8 C 3.780238 2.526312 1.473612 2.441692 3.922026 9 H 4.021523 3.485945 2.136877 1.080177 5.612246 10 C 4.218706 2.875800 2.470029 3.675221 3.442485 11 C 3.674983 2.469714 2.875132 4.217979 2.130932 12 H 4.658376 3.498769 2.187933 2.637518 5.012640 13 H 5.305188 3.963041 3.470927 4.572704 4.306867 14 H 4.573120 3.471096 3.962463 5.304543 2.494899 15 H 1.080573 2.141077 2.770645 2.698893 3.716389 16 H 2.699267 2.770689 2.141104 1.080283 4.922725 17 S 4.103908 3.532614 3.763392 4.472561 3.901829 18 O 4.777853 4.002693 3.683970 4.219972 4.814757 19 O 3.731666 3.641253 4.210706 4.753093 3.920597 6 7 8 9 10 6 H 0.000000 7 C 2.702857 0.000000 8 C 4.664015 2.831732 0.000000 9 H 5.101634 4.662824 2.701597 0.000000 10 C 4.879087 2.438246 1.346808 4.043680 0.000000 11 C 4.045181 1.347017 2.437376 4.876972 1.458030 12 H 5.614197 3.922410 1.090765 2.436585 2.130066 13 H 5.937883 3.393975 2.133477 4.763665 1.088653 14 H 4.766107 2.134219 3.392665 5.935596 2.183439 15 H 1.800509 3.452209 4.219758 3.721954 4.919526 16 H 3.721840 4.219619 3.452331 1.800861 4.600897 17 S 4.467290 3.494898 3.945212 5.057272 3.919291 18 O 5.380337 4.139511 3.552285 4.514482 3.727071 19 O 3.871274 3.800102 4.806984 5.492266 4.900059 11 12 13 14 15 11 C 0.000000 12 H 3.441578 0.000000 13 H 2.184456 2.492563 0.000000 14 H 1.088796 4.305075 2.458325 0.000000 15 H 4.600671 4.923970 6.002764 5.560747 0.000000 16 H 4.918892 3.717786 5.560327 6.002394 2.080066 17 S 3.691475 4.592706 4.552709 4.222949 4.635601 18 O 4.025894 3.888663 4.184103 4.630661 5.162034 19 O 4.420264 5.536149 5.684700 4.980865 4.163408 16 17 18 19 16 H 0.000000 17 S 4.850940 0.000000 18 O 4.785286 1.406149 0.000000 19 O 4.822787 1.406468 2.628530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903688 0.7518698 0.6941661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3971246638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 0.000068 -0.000009 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) = -0.128640953648E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-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 -0.000064762 -0.000012952 0.000049603 2 6 -0.000109969 -0.000014649 0.000107261 3 6 -0.000053547 -0.000016055 0.000063794 4 6 -0.000057903 -0.000018617 0.000059153 5 1 -0.000033792 -0.000007592 0.000011714 6 1 -0.000011045 -0.000001496 0.000004163 7 6 -0.000233139 -0.000020339 0.000177587 8 6 0.000002054 -0.000011996 0.000041964 9 1 -0.000000395 0.000000114 0.000004376 10 6 -0.000080328 0.000002243 0.000093920 11 6 -0.000215253 -0.000035365 0.000168245 12 1 0.000013284 0.000006122 0.000006665 13 1 -0.000003479 0.000002013 0.000007662 14 1 -0.000030148 -0.000001079 0.000012030 15 1 0.000009432 -0.000007259 0.000006163 16 1 -0.000008470 -0.000004888 0.000007196 17 16 0.000372651 0.000035710 -0.000419862 18 8 0.000329312 0.000107830 -0.000308320 19 8 0.000175499 -0.000001744 -0.000093313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419862 RMS 0.000118373 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018512762 at pt 51 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 13.42433 # 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 -1.255209 2.049244 1.001678 2 6 0 -1.104529 0.717308 0.911250 3 6 0 -1.740113 -0.093729 -0.160876 4 6 0 -2.499611 0.447129 -1.128133 5 1 0 0.178261 0.607079 2.678876 6 1 0 -0.791656 2.649576 1.770928 7 6 0 -0.280312 -0.001372 1.898846 8 6 0 -1.500669 -1.547529 -0.135578 9 1 0 -2.961009 -0.132485 -1.914224 10 6 0 -0.734330 -2.132546 0.804823 11 6 0 -0.106150 -1.336250 1.852284 12 1 0 -1.972981 -2.129462 -0.928078 13 1 0 -0.557434 -3.206660 0.817991 14 1 0 0.497473 -1.865570 2.587757 15 1 0 -1.844427 2.634541 0.310382 16 1 0 -2.710079 1.503890 -1.205434 17 16 0 1.967250 0.231650 -0.807709 18 8 0 1.535486 -0.664159 -1.801841 19 8 0 2.090378 1.621040 -0.627545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343478 0.000000 3 C 2.485759 1.487012 0.000000 4 C 2.941327 2.485625 1.343484 0.000000 5 H 2.635843 2.186825 3.497926 4.657241 0.000000 6 H 1.080290 2.137894 3.486712 4.021497 2.436575 7 C 2.441384 1.473492 2.526263 3.780084 1.090390 8 C 3.780261 2.526314 1.473603 2.441661 3.922027 9 H 4.021465 3.485968 2.136894 1.080176 5.612356 10 C 4.218701 2.875769 2.470010 3.675222 3.442447 11 C 3.674975 2.469698 2.875154 4.218054 2.130886 12 H 4.658405 3.498777 2.187929 2.637458 5.012646 13 H 5.305200 3.963021 3.470914 4.572704 4.306825 14 H 4.573107 3.471073 3.962474 5.304614 2.494834 15 H 1.080575 2.141091 2.770636 2.698771 3.716400 16 H 2.699148 2.770713 2.141103 1.080285 4.922869 17 S 4.118467 3.553380 3.777407 4.483520 3.936712 18 O 4.796900 4.029764 3.707790 4.239204 4.851281 19 O 3.745755 3.659515 4.222662 4.764101 3.951800 6 7 8 9 10 6 H 0.000000 7 C 2.702843 0.000000 8 C 4.664027 2.831740 0.000000 9 H 5.101598 4.662920 2.701578 0.000000 10 C 4.879071 2.438221 1.346802 4.043707 0.000000 11 C 4.045163 1.346997 2.437400 4.877075 1.458037 12 H 5.614211 3.922422 1.090771 2.436514 2.130073 13 H 5.937882 3.393952 2.133472 4.763688 1.088662 14 H 4.766089 2.134194 3.392680 5.935699 2.183454 15 H 1.800486 3.452204 4.219805 3.721835 4.919543 16 H 3.721784 4.219731 3.452306 1.800853 4.600911 17 S 4.484116 3.525801 3.955212 5.064060 3.935507 18 O 5.400102 4.175104 3.574215 4.529214 3.755386 19 O 3.888017 3.825577 4.814300 5.499719 4.911218 11 12 13 14 15 11 C 0.000000 12 H 3.441607 0.000000 13 H 2.184457 2.492566 0.000000 14 H 1.088789 4.305100 2.458337 0.000000 15 H 4.600680 4.924026 6.002803 5.560750 0.000000 16 H 4.918992 3.717726 5.560342 6.002496 2.079765 17 S 3.719256 4.595080 4.564965 4.252972 4.642510 18 O 4.061934 3.901272 4.208105 4.667915 5.173656 19 O 4.440704 5.537823 5.692730 5.003196 4.170082 16 17 18 19 16 H 0.000000 17 S 4.863557 0.000000 18 O 4.804264 1.406127 0.000000 19 O 4.836535 1.406423 2.628500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1889020 0.7450614 0.6890322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0016051603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 0.000070 -0.000010 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) = -0.129278784626E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-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 -0.000057173 -0.000012193 0.000045031 2 6 -0.000100587 -0.000012754 0.000101864 3 6 -0.000046133 -0.000014910 0.000059002 4 6 -0.000053362 -0.000017118 0.000056103 5 1 -0.000033494 -0.000008127 0.000009392 6 1 -0.000010469 -0.000001459 0.000003435 7 6 -0.000221884 -0.000017831 0.000167387 8 6 0.000011592 -0.000010138 0.000036853 9 1 -0.000000037 0.000000424 0.000004343 10 6 -0.000068537 0.000006103 0.000086459 11 6 -0.000203513 -0.000034125 0.000156304 12 1 0.000014697 0.000007256 0.000007599 13 1 -0.000002283 0.000002715 0.000007186 14 1 -0.000029553 -0.000000756 0.000010030 15 1 0.000010464 -0.000007903 0.000006825 16 1 -0.000008073 -0.000005442 0.000007030 17 16 0.000319727 0.000024704 -0.000388557 18 8 0.000309944 0.000104841 -0.000285971 19 8 0.000168674 -0.000003287 -0.000090317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388557 RMS 0.000109145 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022297902 at pt 50 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 13.72944 # 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 -1.258804 2.048825 1.004862 2 6 0 -1.111594 0.716299 0.917471 3 6 0 -1.743215 -0.094534 -0.157149 4 6 0 -2.503126 0.445890 -1.124327 5 1 0 0.157404 0.604592 2.694949 6 1 0 -0.798264 2.648983 1.776046 7 6 0 -0.294905 -0.003156 1.910730 8 6 0 -1.500139 -1.547756 -0.133878 9 1 0 -2.961749 -0.133570 -1.912153 10 6 0 -0.738703 -2.133138 0.810263 11 6 0 -0.119257 -1.337803 1.863650 12 1 0 -1.966093 -2.129004 -0.930643 13 1 0 -0.559642 -3.206916 0.822334 14 1 0 0.479167 -1.867636 2.602984 15 1 0 -1.841894 2.634822 0.308974 16 1 0 -2.716968 1.502118 -1.199659 17 16 0 1.975124 0.232532 -0.816940 18 8 0 1.550631 -0.659878 -1.817224 19 8 0 2.099029 1.621192 -0.632030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343478 0.000000 3 C 2.485742 1.487012 0.000000 4 C 2.941289 2.485643 1.343486 0.000000 5 H 2.635877 2.186838 3.497941 4.657303 0.000000 6 H 1.080283 2.137895 3.486698 4.021484 2.436641 7 C 2.441378 1.473486 2.526277 3.780139 1.090385 8 C 3.780260 2.526311 1.473595 2.441638 3.922029 9 H 4.021423 3.485989 2.136911 1.080175 5.612431 10 C 4.218672 2.875732 2.469988 3.675216 3.442414 11 C 3.674961 2.469681 2.875167 4.218104 2.130844 12 H 4.658400 3.498777 2.187929 2.637422 5.012653 13 H 5.305182 3.962994 3.470901 4.572703 4.306789 14 H 4.573096 3.471051 3.962475 5.304651 2.494774 15 H 1.080576 2.141106 2.770630 2.698703 3.716437 16 H 2.699082 2.770736 2.141103 1.080288 4.922960 17 S 4.132333 3.573519 3.790560 4.493855 3.971889 18 O 4.816032 4.057075 3.731606 4.258612 4.888728 19 O 3.759964 3.678027 4.234627 4.775303 3.983990 6 7 8 9 10 6 H 0.000000 7 C 2.702841 0.000000 8 C 4.664017 2.831749 0.000000 9 H 5.101576 4.662993 2.701571 0.000000 10 C 4.879034 2.438198 1.346797 4.043731 0.000000 11 C 4.045144 1.346979 2.437424 4.877154 1.458045 12 H 5.614191 3.922435 1.090777 2.436483 2.130084 13 H 5.937850 3.393932 2.133468 4.763716 1.088672 14 H 4.766078 2.134172 3.392697 5.935769 2.183471 15 H 1.800463 3.452205 4.219819 3.721756 4.919529 16 H 3.721766 4.219806 3.452288 1.800845 4.600914 17 S 4.500500 3.556510 3.964020 5.070132 3.950828 18 O 5.420098 4.211286 3.595717 4.543962 3.783547 19 O 3.905061 3.851630 4.821245 5.507212 4.922187 11 12 13 14 15 11 C 0.000000 12 H 3.441638 0.000000 13 H 2.184459 2.492574 0.000000 14 H 1.088783 4.305128 2.458355 0.000000 15 H 4.600679 4.924033 6.002800 5.560749 0.000000 16 H 4.919057 3.717691 5.560352 6.002551 2.079602 17 S 3.746725 4.595973 4.576249 4.283045 4.648474 18 O 4.098407 3.913017 4.231774 4.705842 5.185074 19 O 4.461487 5.538804 5.700380 5.026051 4.176579 16 17 18 19 16 H 0.000000 17 S 4.875864 0.000000 18 O 4.823693 1.406114 0.000000 19 O 4.850795 1.406385 2.628441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875056 0.7384226 0.6840089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6129447070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 0.000072 -0.000012 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) = -0.129871633197E-01 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.30D-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=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-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 -0.000049969 -0.000011688 0.000040617 2 6 -0.000091627 -0.000010991 0.000096663 3 6 -0.000039443 -0.000013972 0.000054489 4 6 -0.000049033 -0.000015755 0.000053097 5 1 -0.000033155 -0.000008696 0.000006984 6 1 -0.000009899 -0.000001432 0.000002715 7 6 -0.000210815 -0.000015513 0.000157165 8 6 0.000019674 -0.000008519 0.000032553 9 1 0.000000282 0.000000722 0.000004315 10 6 -0.000057983 0.000009676 0.000079753 11 6 -0.000192233 -0.000033134 0.000144464 12 1 0.000015916 0.000008379 0.000008667 13 1 -0.000001236 0.000003415 0.000006809 14 1 -0.000028966 -0.000000454 0.000008009 15 1 0.000011447 -0.000008591 0.000007542 16 1 -0.000007623 -0.000006037 0.000006833 17 16 0.000270749 0.000014926 -0.000359959 18 8 0.000291908 0.000102404 -0.000263591 19 8 0.000162004 -0.000004740 -0.000087125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359959 RMS 0.000100632 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026668226 at pt 67 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.03454 # 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 -1.262146 2.048446 1.007989 2 6 0 -1.118589 0.715321 0.923724 3 6 0 -1.746092 -0.095298 -0.153468 4 6 0 -2.506593 0.444637 -1.120455 5 1 0 0.135903 0.602047 2.711392 6 1 0 -0.804735 2.648422 1.781167 7 6 0 -0.309762 -0.004946 1.922803 8 6 0 -1.499045 -1.547877 -0.132394 9 1 0 -2.962331 -0.134661 -1.910074 10 6 0 -0.742690 -2.133641 0.815581 11 6 0 -0.132486 -1.339341 1.875138 12 1 0 -1.958262 -2.128375 -0.933611 13 1 0 -0.561234 -3.207039 0.826444 14 1 0 0.460497 -1.869721 2.618445 15 1 0 -1.838824 2.635159 0.307374 16 1 0 -2.724097 1.500270 -1.193653 17 16 0 1.982333 0.233343 -0.826005 18 8 0 1.565878 -0.655576 -1.832749 19 8 0 2.107967 1.621223 -0.636682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343477 0.000000 3 C 2.485724 1.487013 0.000000 4 C 2.941280 2.485658 1.343487 0.000000 5 H 2.635943 2.186856 3.497945 4.657319 0.000000 6 H 1.080278 2.137894 3.486684 4.021493 2.436754 7 C 2.441380 1.473480 2.526283 3.780160 1.090381 8 C 3.780229 2.526301 1.473588 2.441624 3.922034 9 H 4.021402 3.486010 2.136926 1.080176 5.612463 10 C 4.218614 2.875688 2.469962 3.675202 3.442385 11 C 3.674939 2.469660 2.875171 4.218120 2.130807 12 H 4.658350 3.498765 2.187931 2.637417 5.012662 13 H 5.305126 3.962956 3.470886 4.572699 4.306759 14 H 4.573085 3.471028 3.962463 5.304645 2.494722 15 H 1.080578 2.141121 2.770626 2.698703 3.716502 16 H 2.699079 2.770756 2.141102 1.080290 4.922985 17 S 4.145452 3.592989 3.802824 4.503533 4.007296 18 O 4.835209 4.084589 3.755402 4.278183 4.927034 19 O 3.774271 3.696781 4.246612 4.786707 4.017132 6 7 8 9 10 6 H 0.000000 7 C 2.702854 0.000000 8 C 4.663980 2.831760 0.000000 9 H 5.101571 4.663034 2.701579 0.000000 10 C 4.878968 2.438178 1.346792 4.043751 0.000000 11 C 4.045121 1.346963 2.437449 4.877202 1.458055 12 H 5.614129 3.922449 1.090783 2.436500 2.130098 13 H 5.937779 3.393913 2.133467 4.763749 1.088682 14 H 4.766075 2.134152 3.392714 5.935796 2.183491 15 H 1.800439 3.452215 4.219790 3.721726 4.919475 16 H 3.721795 4.219833 3.452278 1.800837 4.600902 17 S 4.516381 3.586979 3.971629 5.075464 3.965245 18 O 5.440276 4.248001 3.616789 4.558729 3.811537 19 O 3.922367 3.878247 4.827840 5.514760 4.932982 11 12 13 14 15 11 C 0.000000 12 H 3.441672 0.000000 13 H 2.184464 2.492589 0.000000 14 H 1.088778 4.305160 2.458378 0.000000 15 H 4.600665 4.923979 6.002745 5.560744 0.000000 16 H 4.919077 3.717686 5.560354 6.002547 2.079607 17 S 3.773853 4.595388 4.586562 4.313131 4.653440 18 O 4.135263 3.923920 4.255100 4.744380 5.196255 19 O 4.482611 5.539122 5.707669 5.049425 4.182878 16 17 18 19 16 H 0.000000 17 S 4.887817 0.000000 18 O 4.843553 1.406111 0.000000 19 O 4.865562 1.406355 2.628355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861893 0.7319555 0.6790975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2314943295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 0.000074 -0.000013 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) = -0.130422313881E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.41D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-09 Max=7.88D-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 -0.000043181 -0.000011423 0.000036388 2 6 -0.000083125 -0.000009349 0.000091697 3 6 -0.000033423 -0.000013220 0.000050244 4 6 -0.000044916 -0.000014510 0.000050149 5 1 -0.000032795 -0.000009295 0.000004511 6 1 -0.000009343 -0.000001416 0.000002007 7 6 -0.000200027 -0.000013378 0.000147024 8 6 0.000026462 -0.000007114 0.000028954 9 1 0.000000563 0.000001006 0.000004295 10 6 -0.000048586 0.000012985 0.000073750 11 6 -0.000181482 -0.000032378 0.000132824 12 1 0.000016960 0.000009490 0.000009848 13 1 -0.000000328 0.000004112 0.000006521 14 1 -0.000028396 -0.000000174 0.000005981 15 1 0.000012382 -0.000009322 0.000008313 16 1 -0.000007136 -0.000006664 0.000006617 17 16 0.000226106 0.000006558 -0.000334086 18 8 0.000274864 0.000100335 -0.000241241 19 8 0.000155401 -0.000006245 -0.000083796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334086 RMS 0.000092831 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031750589 at pt 287 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.33965 # 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 -1.265210 2.048101 1.011051 2 6 0 -1.125503 0.714371 0.929999 3 6 0 -1.748744 -0.096024 -0.149834 4 6 0 -2.510007 0.443365 -1.116525 5 1 0 0.113778 0.599436 2.728167 6 1 0 -0.811034 2.647888 1.786274 7 6 0 -0.324872 -0.006750 1.935041 8 6 0 -1.497399 -1.547892 -0.131114 9 1 0 -2.962755 -0.135761 -1.907988 10 6 0 -0.746299 -2.134057 0.820777 11 6 0 -0.145831 -1.340870 1.886728 12 1 0 -1.949514 -2.127576 -0.936956 13 1 0 -0.562224 -3.207033 0.830333 14 1 0 0.441473 -1.871837 2.634109 15 1 0 -1.835192 2.635546 0.305584 16 1 0 -2.731448 1.498338 -1.187433 17 16 0 1.988865 0.234098 -0.834906 18 8 0 1.581214 -0.651261 -1.848374 19 8 0 2.117195 1.621143 -0.641489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343475 0.000000 3 C 2.485706 1.487014 0.000000 4 C 2.941305 2.485670 1.343486 0.000000 5 H 2.636044 2.186877 3.497934 4.657280 0.000000 6 H 1.080274 2.137893 3.486670 4.021526 2.436922 7 C 2.441394 1.473476 2.526279 3.780142 1.090378 8 C 3.780162 2.526282 1.473582 2.441621 3.922040 9 H 4.021406 3.486029 2.136939 1.080177 5.612442 10 C 4.218521 2.875633 2.469931 3.675175 3.442361 11 C 3.674908 2.469636 2.875162 4.218098 2.130776 12 H 4.658249 3.498739 2.187937 2.637448 5.012673 13 H 5.305024 3.962905 3.470869 4.572693 4.306734 14 H 4.573074 3.471004 3.962436 5.304587 2.494679 15 H 1.080580 2.141137 2.770623 2.698782 3.716602 16 H 2.699152 2.770773 2.141100 1.080293 4.922931 17 S 4.157784 3.611764 3.814187 4.512532 4.042884 18 O 4.854380 4.112253 3.779146 4.297894 4.966119 19 O 3.788647 3.715764 4.258623 4.798314 4.051191 6 7 8 9 10 6 H 0.000000 7 C 2.702884 0.000000 8 C 4.663909 2.831773 0.000000 9 H 5.101586 4.663040 2.701604 0.000000 10 C 4.878870 2.438159 1.346788 4.043764 0.000000 11 C 4.045093 1.346948 2.437474 4.877214 1.458066 12 H 5.614015 3.922465 1.090789 2.436573 2.130116 13 H 5.937661 3.393896 2.133467 4.763786 1.088693 14 H 4.766079 2.134135 3.392731 5.935771 2.183514 15 H 1.800416 3.452234 4.219711 3.721753 4.919372 16 H 3.721880 4.219803 3.452275 1.800829 4.600871 17 S 4.531710 3.617180 3.978046 5.080044 3.978765 18 O 5.460577 4.285182 3.637415 4.573505 3.839319 19 O 3.939894 3.905410 4.834104 5.522375 4.943617 11 12 13 14 15 11 C 0.000000 12 H 3.441710 0.000000 13 H 2.184471 2.492611 0.000000 14 H 1.088775 4.305197 2.458407 0.000000 15 H 4.600635 4.923850 6.002627 5.560731 0.000000 16 H 4.919043 3.717716 5.560344 6.002473 2.079811 17 S 3.800624 4.593337 4.595918 4.343207 4.657368 18 O 4.172437 3.933983 4.278056 4.783458 5.207155 19 O 4.504075 5.538800 5.714615 5.073312 4.188952 16 17 18 19 16 H 0.000000 17 S 4.899380 0.000000 18 O 4.863812 1.406115 0.000000 19 O 4.880827 1.406332 2.628244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849628 0.7256614 0.6742984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8576118344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000006 0.000076 -0.000014 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) = -0.130933556089E-01 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-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 -0.000036855 -0.000011394 0.000032383 2 6 -0.000075087 -0.000007809 0.000086995 3 6 -0.000028026 -0.000012635 0.000046253 4 6 -0.000041018 -0.000013368 0.000047282 5 1 -0.000032421 -0.000009918 0.000001991 6 1 -0.000008806 -0.000001407 0.000001321 7 6 -0.000189606 -0.000011402 0.000137044 8 6 0.000032098 -0.000005900 0.000025967 9 1 0.000000811 0.000001279 0.000004277 10 6 -0.000040271 0.000016047 0.000068406 11 6 -0.000171306 -0.000031848 0.000121457 12 1 0.000017851 0.000010586 0.000011123 13 1 0.000000453 0.000004805 0.000006313 14 1 -0.000027853 0.000000087 0.000003954 15 1 0.000013270 -0.000010097 0.000009137 16 1 -0.000006617 -0.000007315 0.000006385 17 16 0.000186072 -0.000000226 -0.000310874 18 8 0.000258519 0.000098451 -0.000219027 19 8 0.000148792 -0.000007938 -0.000080388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310874 RMS 0.000085722 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037579206 at pt 382 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.64476 # 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 -1.267977 2.047784 1.014041 2 6 0 -1.132326 0.713442 0.936288 3 6 0 -1.751169 -0.096716 -0.146252 4 6 0 -2.513360 0.442071 -1.112543 5 1 0 0.091042 0.596749 2.745237 6 1 0 -0.817133 2.647372 1.791357 7 6 0 -0.340227 -0.008575 1.947423 8 6 0 -1.495214 -1.547804 -0.130029 9 1 0 -2.963022 -0.136874 -1.905900 10 6 0 -0.749540 -2.134391 0.825855 11 6 0 -0.159290 -1.342401 1.898401 12 1 0 -1.939870 -2.126602 -0.940650 13 1 0 -0.562629 -3.206899 0.834014 14 1 0 0.422098 -1.873996 2.649946 15 1 0 -1.830975 2.635975 0.303604 16 1 0 -2.738999 1.496317 -1.181014 17 16 0 1.994722 0.234814 -0.843655 18 8 0 1.596611 -0.646946 -1.864046 19 8 0 2.126711 1.620963 -0.646443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343471 0.000000 3 C 2.485686 1.487016 0.000000 4 C 2.941369 2.485680 1.343482 0.000000 5 H 2.636185 2.186903 3.497905 4.657177 0.000000 6 H 1.080270 2.137890 3.486656 4.021588 2.437155 7 C 2.441420 1.473473 2.526262 3.780077 1.090375 8 C 3.780051 2.526253 1.473578 2.441630 3.922049 9 H 4.021438 3.486046 2.136951 1.080180 5.612360 10 C 4.218386 2.875565 2.469893 3.675133 3.442343 11 C 3.674865 2.469606 2.875137 4.218029 2.130750 12 H 4.658085 3.498696 2.187947 2.637521 5.012685 13 H 5.304867 3.962838 3.470847 4.572681 4.306715 14 H 4.573061 3.470978 3.962390 5.304470 2.494645 15 H 1.080582 2.141152 2.770621 2.698951 3.716741 16 H 2.699314 2.770787 2.141097 1.080295 4.922784 17 S 4.169304 3.629836 3.824654 4.520847 4.078620 18 O 4.873481 4.140003 3.802788 4.317705 5.005897 19 O 3.803063 3.734963 4.270663 4.810123 4.086130 6 7 8 9 10 6 H 0.000000 7 C 2.702934 0.000000 8 C 4.663799 2.831789 0.000000 9 H 5.101624 4.663004 2.701647 0.000000 10 C 4.878731 2.438144 1.346785 4.043768 0.000000 11 C 4.045059 1.346934 2.437502 4.877183 1.458080 12 H 5.613842 3.922482 1.090794 2.436711 2.130138 13 H 5.937488 3.393879 2.133469 4.763828 1.088703 14 H 4.766092 2.134121 3.392749 5.935685 2.183540 15 H 1.800392 3.452262 4.219571 3.721845 4.919212 16 H 3.722027 4.219707 3.452281 1.800822 4.600817 17 S 4.546455 3.647100 3.983295 5.083870 3.991411 18 O 5.480936 4.322749 3.657560 4.588265 3.866844 19 O 3.957600 3.933106 4.840052 5.530063 4.954106 11 12 13 14 15 11 C 0.000000 12 H 3.441751 0.000000 13 H 2.184481 2.492643 0.000000 14 H 1.088772 4.305239 2.458440 0.000000 15 H 4.600585 4.923634 6.002434 5.560710 0.000000 16 H 4.918945 3.717785 5.560321 6.002316 2.080246 17 S 3.827041 4.589848 4.604346 4.373267 4.660229 18 O 4.209852 3.943189 4.300605 4.822992 5.217722 19 O 4.525877 5.537859 5.721237 5.097707 4.194772 16 17 18 19 16 H 0.000000 17 S 4.910532 0.000000 18 O 4.884427 1.406126 0.000000 19 O 4.896574 1.406316 2.628112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838354 0.7195403 0.6696107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4916308837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 0.000077 -0.000015 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) = -0.131407962555E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-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 -0.000031007 -0.000011579 0.000028620 2 6 -0.000067535 -0.000006370 0.000082577 3 6 -0.000023217 -0.000012191 0.000042505 4 6 -0.000037325 -0.000012310 0.000044496 5 1 -0.000032037 -0.000010553 -0.000000540 6 1 -0.000008303 -0.000001407 0.000000666 7 6 -0.000179606 -0.000009582 0.000127274 8 6 0.000036700 -0.000004877 0.000023533 9 1 0.000001029 0.000001543 0.000004269 10 6 -0.000032971 0.000018890 0.000063667 11 6 -0.000161710 -0.000031523 0.000110414 12 1 0.000018608 0.000011671 0.000012479 13 1 0.000001119 0.000005493 0.000006174 14 1 -0.000027342 0.000000335 0.000001935 15 1 0.000014114 -0.000010912 0.000010009 16 1 -0.000006070 -0.000007986 0.000006138 17 16 0.000150815 -0.000005289 -0.000290091 18 8 0.000242613 0.000096514 -0.000197171 19 8 0.000142124 -0.000009866 -0.000076956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290091 RMS 0.000079262 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044147303 at pt 382 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.94987 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 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 -1.164325 2.071288 0.975351 2 6 0 -0.823105 0.804112 0.698580 3 6 0 -1.466624 0.000724 -0.374392 4 6 0 -2.454400 0.447937 -1.160942 5 1 0 0.778915 0.700588 2.190005 6 1 0 -0.692867 2.655870 1.751443 7 6 0 0.235170 0.102551 1.458082 8 6 0 -0.928190 -1.379118 -0.532252 9 1 0 -2.907895 -0.142233 -1.944408 10 6 0 -0.439135 -2.052190 0.597605 11 6 0 0.167794 -1.283990 1.599744 12 1 0 -1.228187 -1.934250 -1.423891 13 1 0 -0.394226 -3.135157 0.621152 14 1 0 0.687399 -1.778124 2.421401 15 1 0 -1.929150 2.615779 0.442667 16 1 0 -2.878998 1.439437 -1.076928 17 16 0 1.568367 0.123930 -0.414289 18 8 0 0.727324 -0.820010 -1.190940 19 8 0 1.833606 1.512526 -0.615910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341182 0.000000 3 C 2.490066 1.486882 0.000000 4 C 2.977131 2.499160 1.339538 0.000000 5 H 2.670278 2.191241 3.479711 4.663368 0.000000 6 H 1.079966 2.134125 3.488219 4.057086 2.486283 7 C 2.463237 1.479520 2.502885 3.769929 1.090421 8 C 3.772788 2.508482 1.489562 2.462255 3.827541 9 H 4.057673 3.496756 2.136036 1.080638 5.603239 10 C 4.203767 2.883763 2.492983 3.661204 3.405462 11 C 3.663645 2.480756 2.866885 4.182925 2.158802 12 H 4.669558 3.488208 2.214142 2.692128 4.902150 13 H 5.274996 3.963304 3.460477 4.500971 4.307030 14 H 4.509758 3.452200 3.952287 5.259223 2.491172 15 H 1.079435 2.137981 2.778494 2.747178 3.748968 16 H 2.747943 2.789760 2.135007 1.081857 4.959746 17 S 3.631930 2.724017 3.037753 4.104281 2.781748 18 O 4.078082 2.934602 2.480677 3.425194 3.707516 19 O 3.439755 3.047597 3.638048 4.451674 3.105604 6 7 8 9 10 6 H 0.000000 7 C 2.732535 0.000000 8 C 4.642388 2.740471 0.000000 9 H 5.137611 4.638504 2.728242 0.000000 10 C 4.854023 2.416199 1.403131 4.025486 0.000000 11 C 4.035622 1.395387 2.399091 4.829543 1.400991 12 H 5.607005 3.820437 1.092332 2.510713 2.173237 13 H 5.907854 3.402844 2.167748 4.675278 1.084154 14 H 4.691938 2.160888 3.390191 5.887492 2.161116 15 H 1.800805 3.468669 4.232209 3.776600 4.902457 16 H 3.776051 4.232208 3.470818 1.804172 4.576948 17 S 4.026698 2.298619 2.916482 4.738041 3.128816 18 O 4.770356 2.847921 1.867404 3.773845 2.465316 19 O 3.646184 2.973966 3.999515 5.194705 4.398314 11 12 13 14 15 11 C 0.000000 12 H 3.393224 0.000000 13 H 2.168025 2.513936 0.000000 14 H 1.090540 4.298850 2.500469 0.000000 15 H 4.576483 4.967711 5.954924 5.483439 0.000000 16 H 4.885138 3.771912 5.475809 5.942238 2.143633 17 S 2.828458 3.616091 3.942786 3.526337 4.379077 18 O 2.883794 2.262701 3.146658 3.737457 4.640062 19 O 3.937582 4.680563 5.300426 4.622491 4.061537 16 17 18 19 16 H 0.000000 17 S 4.684945 0.000000 18 O 4.257189 1.483767 0.000000 19 O 4.735664 1.428006 2.644852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978934 1.1073692 0.9394437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8884999345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= 0.018474 0.004397 -0.014415 Rot= 0.999996 -0.000925 -0.002613 -0.000952 Ang= -0.34 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) = 0.907862980694E-02 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116297 0.000009987 0.000182061 2 6 0.000019076 0.000191285 0.000054710 3 6 0.000019020 0.000351191 -0.000213642 4 6 -0.000149457 -0.000215623 0.000117046 5 1 0.000059378 -0.000025659 -0.000092385 6 1 0.000011073 0.000006215 -0.000000225 7 6 0.002869656 0.001045675 -0.003507721 8 6 0.005356626 0.002575009 -0.003267566 9 1 0.000028229 -0.000002024 -0.000019916 10 6 0.001054301 0.000014158 0.001272386 11 6 -0.000258751 -0.001368784 -0.000540092 12 1 0.000168293 0.000031134 -0.000099530 13 1 -0.000318595 0.000080796 0.000072915 14 1 -0.000279978 0.000108226 0.000123769 15 1 -0.000038547 -0.000006898 0.000047711 16 1 -0.000085832 -0.000064945 0.000067353 17 16 -0.001625723 -0.000037730 0.004316412 18 8 -0.006071622 -0.002665561 0.001566560 19 8 -0.000640848 -0.000026453 -0.000079845 ------------------------------------------------------------------- Cartesian Forces: Max 0.006071622 RMS 0.001574716 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 = 0.000006562 at pt 43 Maximum DWI gradient std dev = 0.037661584 at pt 37 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.30508 # 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 -1.164921 2.071519 0.976065 2 6 0 -0.823247 0.804820 0.698847 3 6 0 -1.466403 0.002384 -0.375015 4 6 0 -2.455247 0.447148 -1.160631 5 1 0 0.782315 0.699485 2.184907 6 1 0 -0.692203 2.656278 1.751172 7 6 0 0.247636 0.105775 1.442803 8 6 0 -0.904414 -1.368649 -0.545480 9 1 0 -2.906520 -0.142280 -1.945957 10 6 0 -0.435036 -2.051521 0.602054 11 6 0 0.166721 -1.288579 1.597377 12 1 0 -1.216886 -1.931418 -1.429124 13 1 0 -0.410575 -3.134731 0.625270 14 1 0 0.674866 -1.774395 2.430892 15 1 0 -1.931048 2.615539 0.445094 16 1 0 -2.883730 1.436977 -1.073325 17 16 0 1.565510 0.123490 -0.407442 18 8 0 0.707810 -0.828224 -1.185484 19 8 0 1.831576 1.512705 -0.616199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340939 0.000000 3 C 2.489504 1.486853 0.000000 4 C 2.978085 2.499802 1.338962 0.000000 5 H 2.671236 2.190274 3.477914 4.662414 0.000000 6 H 1.079905 2.133649 3.487579 4.057976 2.488246 7 C 2.465220 1.479502 2.500617 3.768287 1.090455 8 C 3.770639 2.505774 1.491516 2.465890 3.818017 9 H 4.058606 3.497429 2.136053 1.080652 5.601795 10 C 4.203816 2.884226 2.497380 3.664922 3.399324 11 C 3.667363 2.483890 2.867753 4.182592 2.162532 12 H 4.670240 3.488583 2.216528 2.695033 4.896906 13 H 5.272298 3.961789 3.457865 4.494439 4.307746 14 H 4.504707 3.449156 3.951594 5.256606 2.488401 15 H 1.079277 2.137830 2.777958 2.748646 3.749740 16 H 2.748991 2.790305 2.134129 1.082119 4.959824 17 S 3.628245 2.719236 3.034504 4.103478 2.768653 18 O 4.072828 2.926033 2.464542 3.410589 3.701215 19 O 3.438979 3.046068 3.635368 4.450693 3.099754 6 7 8 9 10 6 H 0.000000 7 C 2.735591 0.000000 8 C 4.638931 2.730278 0.000000 9 H 5.138471 4.636155 2.733814 0.000000 10 C 4.852832 2.413882 1.415438 4.030606 0.000000 11 C 4.040210 1.405227 2.396994 4.828460 1.390993 12 H 5.606829 3.813522 1.093241 2.514556 2.179770 13 H 5.906162 3.406242 2.175679 4.668587 1.083735 14 H 4.686338 2.166537 3.393752 5.886164 2.157158 15 H 1.800621 3.470015 4.231899 3.778126 4.903482 16 H 3.777204 4.231838 3.473881 1.804455 4.579586 17 S 4.021430 2.271676 2.888955 4.736741 3.122810 18 O 4.767152 2.827015 1.816846 3.756622 2.449049 19 O 3.644402 2.954287 3.974021 5.191992 4.396063 11 12 13 14 15 11 C 0.000000 12 H 3.389296 0.000000 13 H 2.164843 2.513689 0.000000 14 H 1.090402 4.301524 2.507782 0.000000 15 H 4.579359 4.969662 5.950622 5.477746 0.000000 16 H 4.885341 3.775056 5.468293 5.937681 2.145276 17 S 2.823092 3.606691 3.948090 3.528648 4.377562 18 O 2.872111 2.231782 3.138406 3.738249 4.634853 19 O 3.939397 4.670755 5.307273 4.629014 4.062011 16 17 18 19 16 H 0.000000 17 S 4.686618 0.000000 18 O 4.247690 1.498920 0.000000 19 O 4.738017 1.429786 2.658362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2996229 1.1124474 0.9419703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1662306943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000200 0.000030 0.000090 Rot= 1.000000 0.000020 0.000043 0.000032 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) = 0.754786133837E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276957 0.000077866 0.000378746 2 6 -0.000119483 0.000389636 0.000136632 3 6 0.000029957 0.000798750 -0.000347395 4 6 -0.000397641 -0.000409844 0.000201011 5 1 0.000146976 -0.000057453 -0.000227084 6 1 0.000031329 0.000022496 -0.000008835 7 6 0.006399997 0.001869144 -0.007840509 8 6 0.012119518 0.005476554 -0.006911429 9 1 0.000064958 0.000000537 -0.000057898 10 6 0.002052535 0.000091338 0.002280147 11 6 -0.000408183 -0.002485391 -0.000960888 12 1 0.000438119 0.000117869 -0.000187581 13 1 -0.000725883 0.000102069 0.000169731 14 1 -0.000599134 0.000213571 0.000353256 15 1 -0.000087906 -0.000009505 0.000098350 16 1 -0.000197001 -0.000120136 0.000147321 17 16 -0.003608750 -0.000312269 0.009629408 18 8 -0.013464660 -0.005884274 0.003341189 19 8 -0.001397791 0.000119042 -0.000194173 ------------------------------------------------------------------- Cartesian Forces: Max 0.013464660 RMS 0.003467257 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 = 0.000004252 at pt 70 Maximum DWI gradient std dev = 0.011255432 at pt 67 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 0.61013 # 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 -1.165487 2.071740 0.976775 2 6 0 -0.823596 0.805500 0.699157 3 6 0 -1.466397 0.003936 -0.375536 4 6 0 -2.456075 0.446405 -1.160300 5 1 0 0.785608 0.698422 2.179876 6 1 0 -0.691480 2.656761 1.750844 7 6 0 0.260048 0.109176 1.427532 8 6 0 -0.880801 -1.358095 -0.558722 9 1 0 -2.905123 -0.142300 -1.947451 10 6 0 -0.431053 -2.051091 0.606501 11 6 0 0.165831 -1.293254 1.595360 12 1 0 -1.207116 -1.928836 -1.433548 13 1 0 -0.427598 -3.134147 0.629339 14 1 0 0.661789 -1.770296 2.440788 15 1 0 -1.932890 2.615322 0.447387 16 1 0 -2.888269 1.434596 -1.069997 17 16 0 1.562950 0.123228 -0.400374 18 8 0 0.688229 -0.836872 -1.180892 19 8 0 1.829573 1.513052 -0.616499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340644 0.000000 3 C 2.488997 1.486830 0.000000 4 C 2.978997 2.500304 1.338318 0.000000 5 H 2.672120 2.189414 3.476201 4.661416 0.000000 6 H 1.079868 2.133229 3.487043 4.058846 2.490170 7 C 2.467183 1.479757 2.498548 3.766686 1.090618 8 C 3.768630 2.503333 1.493857 2.469738 3.808688 9 H 4.059484 3.497945 2.135939 1.080659 5.600281 10 C 4.204074 2.884924 2.501894 3.668758 3.393464 11 C 3.671272 2.487350 2.869024 4.182638 2.166231 12 H 4.670760 3.488856 2.218608 2.697467 4.891858 13 H 5.269388 3.960115 3.454916 4.487524 4.308668 14 H 4.499279 3.445921 3.950792 5.253825 2.485553 15 H 1.079186 2.137611 2.777437 2.750015 3.750501 16 H 2.750128 2.790796 2.133256 1.082344 4.959939 17 S 3.624584 2.714786 3.031797 4.102985 2.755503 18 O 4.068392 2.918490 2.449075 3.396155 3.696129 19 O 3.438174 3.044813 3.633031 4.449745 3.094059 6 7 8 9 10 6 H 0.000000 7 C 2.738636 0.000000 8 C 4.635624 2.720225 0.000000 9 H 5.139295 4.633796 2.739454 0.000000 10 C 4.851929 2.412149 1.428377 4.035738 0.000000 11 C 4.044969 1.415575 2.395769 4.827729 1.381459 12 H 5.606598 3.806815 1.094325 2.517744 2.186097 13 H 5.904407 3.410148 2.184317 4.661451 1.083302 14 H 4.680405 2.172671 3.398022 5.884716 2.153545 15 H 1.800505 3.471374 4.231689 3.779546 4.904717 16 H 3.778454 4.231582 3.477133 1.804663 4.582419 17 S 4.016090 2.244769 2.862047 4.735782 3.117292 18 O 4.764887 2.807529 1.766529 3.739281 2.433494 19 O 3.642540 2.934678 3.948791 5.189313 4.394232 11 12 13 14 15 11 C 0.000000 12 H 3.385740 0.000000 13 H 2.162000 2.513151 0.000000 14 H 1.090088 4.304466 2.515592 0.000000 15 H 4.582515 4.971322 5.946041 5.471714 0.000000 16 H 4.885981 3.777713 5.460408 5.932946 2.146932 17 S 2.818034 3.598845 3.953869 3.531250 4.376086 18 O 2.861600 2.201943 3.130412 3.740126 4.630249 19 O 3.941536 4.662150 5.314451 4.635849 4.062386 16 17 18 19 16 H 0.000000 17 S 4.688436 0.000000 18 O 4.238302 1.515301 0.000000 19 O 4.740237 1.431575 2.672704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011212 1.1172190 0.9442844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4237464058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000226 0.000034 0.000099 Rot= 1.000000 0.000026 0.000044 0.000038 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) = 0.484000695610E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-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=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000429050 0.000142612 0.000595979 2 6 -0.000356670 0.000574301 0.000215916 3 6 -0.000052218 0.001201240 -0.000428899 4 6 -0.000660117 -0.000590870 0.000298876 5 1 0.000238639 -0.000079938 -0.000360140 6 1 0.000055037 0.000041450 -0.000020520 7 6 0.009978898 0.002682973 -0.012254005 8 6 0.018848932 0.008379943 -0.010462960 9 1 0.000103078 0.000003328 -0.000094408 10 6 0.002946818 0.000104168 0.003178123 11 6 -0.000443735 -0.003513657 -0.001213842 12 1 0.000614250 0.000180578 -0.000244561 13 1 -0.001178876 0.000127372 0.000264924 14 1 -0.000946945 0.000337703 0.000618113 15 1 -0.000137489 -0.000014077 0.000150652 16 1 -0.000303696 -0.000178525 0.000218235 17 16 -0.005239171 -0.000406988 0.015455274 18 8 -0.020860664 -0.009384951 0.004426371 19 8 -0.002177021 0.000393336 -0.000343128 ------------------------------------------------------------------- Cartesian Forces: Max 0.020860664 RMS 0.005374394 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 = 0.000004330 at pt 26 Maximum DWI gradient std dev = 0.006971751 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91521 # 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 -1.166031 2.071939 0.977543 2 6 0 -0.824094 0.806188 0.699416 3 6 0 -1.466493 0.005422 -0.376015 4 6 0 -2.456925 0.445662 -1.159926 5 1 0 0.789299 0.697452 2.174425 6 1 0 -0.690628 2.657358 1.750440 7 6 0 0.272596 0.112535 1.412104 8 6 0 -0.857258 -1.347603 -0.571773 9 1 0 -2.903605 -0.142309 -1.948959 10 6 0 -0.427344 -2.050808 0.610587 11 6 0 0.165210 -1.297654 1.593738 12 1 0 -1.198518 -1.926326 -1.437256 13 1 0 -0.445506 -3.133282 0.633361 14 1 0 0.647988 -1.765680 2.451154 15 1 0 -1.934881 2.615031 0.449765 16 1 0 -2.892881 1.432114 -1.066754 17 16 0 1.560552 0.123041 -0.392969 18 8 0 0.668684 -0.845769 -1.177081 19 8 0 1.827500 1.513494 -0.616849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340299 0.000000 3 C 2.488552 1.486760 0.000000 4 C 2.979925 2.500654 1.337641 0.000000 5 H 2.673024 2.188723 3.474514 4.660392 0.000000 6 H 1.079858 2.132907 3.486623 4.059757 2.492223 7 C 2.469364 1.480475 2.496652 3.765182 1.090983 8 C 3.766827 2.501167 1.496717 2.473995 3.799342 9 H 4.060354 3.498272 2.135713 1.080651 5.598664 10 C 4.204445 2.885780 2.506251 3.672366 3.388029 11 C 3.675060 2.490921 2.870608 4.182990 2.169593 12 H 4.671021 3.488867 2.220291 2.699412 4.886703 13 H 5.266113 3.958171 3.451480 4.480013 4.309773 14 H 4.493275 3.442400 3.949775 5.250754 2.482654 15 H 1.079179 2.137309 2.776934 2.751327 3.751362 16 H 2.751461 2.791240 2.132406 1.082510 4.960183 17 S 3.620879 2.710448 3.029376 4.102734 2.741585 18 O 4.064678 2.911802 2.434176 3.381940 3.691703 19 O 3.437321 3.043646 3.630794 4.448763 3.087878 6 7 8 9 10 6 H 0.000000 7 C 2.741969 0.000000 8 C 4.632510 2.710044 0.000000 9 H 5.140132 4.631408 2.745343 0.000000 10 C 4.851330 2.410891 1.441284 4.040484 0.000000 11 C 4.049584 1.425888 2.395282 4.827334 1.372934 12 H 5.606203 3.799997 1.095646 2.520293 2.191773 13 H 5.902496 3.414299 2.193294 4.653659 1.082866 14 H 4.673987 2.179045 3.402741 5.883039 2.150657 15 H 1.800475 3.472973 4.231699 3.780904 4.905975 16 H 3.779910 4.231580 3.480746 1.804774 4.585094 17 S 4.010583 2.217482 2.835589 4.734999 3.111989 18 O 4.763403 2.789106 1.716605 3.721814 2.418503 19 O 3.640528 2.914972 3.923752 5.186478 4.392626 11 12 13 14 15 11 C 0.000000 12 H 3.382589 0.000000 13 H 2.159821 2.512216 0.000000 14 H 1.089626 4.307567 2.523972 0.000000 15 H 4.585648 4.972626 5.940964 5.465108 0.000000 16 H 4.886899 3.779849 5.451869 5.927843 2.148694 17 S 2.812891 3.592061 3.959957 3.533989 4.374730 18 O 2.852215 2.172956 3.122793 3.743095 4.626264 19 O 3.943660 4.654268 5.321851 4.642938 4.062826 16 17 18 19 16 H 0.000000 17 S 4.690493 0.000000 18 O 4.229145 1.532597 0.000000 19 O 4.742471 1.433437 2.687533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3025186 1.1217687 0.9464576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6703376400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 0.000043 0.000043 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) = 0.106887110786E-02 A.U. after 16 cycles NFock= 15 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=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000544681 0.000172967 0.000851335 2 6 -0.000572482 0.000742303 0.000191080 3 6 -0.000098802 0.001496048 -0.000509975 4 6 -0.000908593 -0.000776470 0.000423303 5 1 0.000358127 -0.000087803 -0.000516392 6 1 0.000083805 0.000062304 -0.000035664 7 6 0.013070617 0.003276405 -0.016024761 8 6 0.024143286 0.010620870 -0.013142038 9 1 0.000144678 0.000003099 -0.000128158 10 6 0.003469513 0.000080981 0.003602804 11 6 -0.000297372 -0.004066767 -0.001209395 12 1 0.000707139 0.000232482 -0.000264636 13 1 -0.001598193 0.000174624 0.000336504 14 1 -0.001271529 0.000472435 0.000858742 15 1 -0.000194305 -0.000028918 0.000212866 16 1 -0.000409109 -0.000239657 0.000282477 17 16 -0.006467685 -0.000459541 0.020972544 18 8 -0.026658553 -0.012280066 0.004637114 19 8 -0.002955861 0.000604704 -0.000537749 ------------------------------------------------------------------- Cartesian Forces: Max 0.026658553 RMS 0.006929447 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 = 0.000008482 at pt 27 Maximum DWI gradient std dev = 0.005790388 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.22030 # 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 -1.166564 2.072099 0.978433 2 6 0 -0.824656 0.806911 0.699541 3 6 0 -1.466579 0.006864 -0.376507 4 6 0 -2.457836 0.444865 -1.159481 5 1 0 0.793858 0.696648 2.168065 6 1 0 -0.689577 2.658086 1.749937 7 6 0 0.285487 0.115735 1.396311 8 6 0 -0.833875 -1.337296 -0.584485 9 1 0 -2.901875 -0.142342 -1.950543 10 6 0 -0.423997 -2.050575 0.614115 11 6 0 0.164898 -1.301548 1.592490 12 1 0 -1.190814 -1.923757 -1.440373 13 1 0 -0.464489 -3.131977 0.637322 14 1 0 0.633290 -1.760367 2.462033 15 1 0 -1.937218 2.614559 0.452479 16 1 0 -2.897833 1.429358 -1.063397 17 16 0 1.558207 0.122859 -0.385070 18 8 0 0.649334 -0.854755 -1.174072 19 8 0 1.825248 1.513943 -0.617287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339919 0.000000 3 C 2.488185 1.486613 0.000000 4 C 2.980930 2.500863 1.336968 0.000000 5 H 2.674013 2.188220 3.472784 4.659342 0.000000 6 H 1.079868 2.132704 3.486326 4.060763 2.494524 7 C 2.471929 1.481765 2.494889 3.763803 1.091561 8 C 3.765284 2.499286 1.500112 2.478703 3.789852 9 H 4.061275 3.498410 2.135399 1.080631 5.596900 10 C 4.204827 2.886702 2.510253 3.675509 3.383071 11 C 3.678498 2.494428 2.872387 4.183543 2.172479 12 H 4.670982 3.488532 2.221521 2.700855 4.881217 13 H 5.262287 3.955809 3.447370 4.471659 4.311030 14 H 4.486462 3.438444 3.948401 5.247235 2.479742 15 H 1.079258 2.136920 2.776471 2.752640 3.752385 16 H 2.753085 2.791676 2.131618 1.082615 4.960625 17 S 3.617050 2.705983 3.027021 4.102682 2.726163 18 O 4.061679 2.905892 2.419832 3.368046 3.687495 19 O 3.436393 3.042355 3.628414 4.447663 3.080572 6 7 8 9 10 6 H 0.000000 7 C 2.745787 0.000000 8 C 4.629624 2.699597 0.000000 9 H 5.141032 4.628965 2.751482 0.000000 10 C 4.850991 2.410000 1.453757 4.044590 0.000000 11 C 4.053840 1.435869 2.395421 4.827208 1.365670 12 H 5.605587 3.792858 1.097218 2.522190 2.196591 13 H 5.900288 3.418503 2.202303 4.644978 1.082408 14 H 4.666882 2.185518 3.407761 5.881006 2.148692 15 H 1.800527 3.474961 4.231999 3.782272 4.907080 16 H 3.781668 4.231937 3.484775 1.804795 4.587358 17 S 4.004767 2.189335 2.809604 4.734276 3.106657 18 O 4.762621 2.771480 1.667444 3.704258 2.404088 19 O 3.638290 2.894897 3.898920 5.183295 4.391042 11 12 13 14 15 11 C 0.000000 12 H 3.379846 0.000000 13 H 2.158458 2.510809 0.000000 14 H 1.089042 4.310781 2.532983 0.000000 15 H 4.588508 4.973562 5.935130 5.457636 0.000000 16 H 4.887935 3.781456 5.442370 5.922148 2.150666 17 S 2.807310 3.586003 3.966174 3.536666 4.373563 18 O 2.843970 2.144721 3.115685 3.747219 4.622992 19 O 3.945487 4.646707 5.329307 4.650171 4.063485 16 17 18 19 16 H 0.000000 17 S 4.692905 0.000000 18 O 4.220405 1.550581 0.000000 19 O 4.744857 1.435392 2.702501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3039359 1.1261633 0.9485473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9131304090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 0.000041 0.000047 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) = -0.345639949938E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614689 0.000149362 0.001143526 2 6 -0.000661414 0.000881214 0.000025057 3 6 -0.000037445 0.001658002 -0.000608039 4 6 -0.001129557 -0.000974287 0.000568221 5 1 0.000509394 -0.000076715 -0.000694415 6 1 0.000117067 0.000081967 -0.000052957 7 6 0.015327929 0.003492093 -0.018726224 8 6 0.026968450 0.011730172 -0.014403249 9 1 0.000186959 -0.000001495 -0.000157254 10 6 0.003515585 0.000121314 0.003438100 11 6 -0.000004918 -0.003952314 -0.001029226 12 1 0.000720298 0.000269783 -0.000253752 13 1 -0.001923376 0.000244563 0.000376426 14 1 -0.001530300 0.000607177 0.001032195 15 1 -0.000260168 -0.000057169 0.000289749 16 1 -0.000510055 -0.000302776 0.000341458 17 16 -0.007306107 -0.000609342 0.025563317 18 8 -0.029652335 -0.013893750 0.003925947 19 8 -0.003715317 0.000632202 -0.000778879 ------------------------------------------------------------------- Cartesian Forces: Max 0.029652335 RMS 0.007879760 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 = 0.000010609 at pt 28 Maximum DWI gradient std dev = 0.004919459 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52539 # 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 -1.167096 2.072193 0.979520 2 6 0 -0.825179 0.807691 0.699458 3 6 0 -1.466564 0.008286 -0.377059 4 6 0 -2.458852 0.443952 -1.158937 5 1 0 0.799744 0.696091 2.160308 6 1 0 -0.688239 2.658951 1.749310 7 6 0 0.298979 0.118730 1.379849 8 6 0 -0.810939 -1.327313 -0.596716 9 1 0 -2.899855 -0.142440 -1.952264 10 6 0 -0.421053 -2.050278 0.617020 11 6 0 0.164898 -1.304787 1.591522 12 1 0 -1.183901 -1.921090 -1.443001 13 1 0 -0.484802 -3.130046 0.641271 14 1 0 0.617456 -1.754116 2.473472 15 1 0 -1.940116 2.613781 0.455835 16 1 0 -2.903396 1.426150 -1.059721 17 16 0 1.555824 0.122619 -0.376459 18 8 0 0.630462 -0.863651 -1.171995 19 8 0 1.822682 1.514305 -0.617860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339518 0.000000 3 C 2.487911 1.486375 0.000000 4 C 2.982080 2.500964 1.336328 0.000000 5 H 2.675140 2.187901 3.470945 4.658262 0.000000 6 H 1.079891 2.132629 3.486153 4.061919 2.497165 7 C 2.475006 1.483688 2.493204 3.762557 1.092349 8 C 3.764041 2.497701 1.503967 2.483765 3.780164 9 H 4.062316 3.498379 2.135021 1.080606 5.594945 10 C 4.205087 2.887577 2.513756 3.678020 3.378554 11 C 3.681406 2.497718 2.874220 4.184158 2.174870 12 H 4.670675 3.487844 2.222301 2.701781 4.875277 13 H 5.257683 3.952849 3.442380 4.462184 4.312407 14 H 4.478522 3.433828 3.946483 5.243049 2.476856 15 H 1.079409 2.136445 2.776071 2.754039 3.753610 16 H 2.755106 2.792165 2.130927 1.082670 4.961332 17 S 3.613006 2.701129 3.024550 4.102822 2.708452 18 O 4.059484 2.900795 2.406182 3.354677 3.683164 19 O 3.435350 3.040690 3.625633 4.446341 3.071497 6 7 8 9 10 6 H 0.000000 7 C 2.750240 0.000000 8 C 4.627007 2.688822 0.000000 9 H 5.142051 4.626416 2.757717 0.000000 10 C 4.850805 2.409347 1.465552 4.047904 0.000000 11 C 4.057581 1.445402 2.396070 4.827234 1.359688 12 H 5.604758 3.785272 1.099032 2.523379 2.200526 13 H 5.897595 3.422624 2.211069 4.635159 1.081920 14 H 4.658799 2.192029 3.412994 5.878445 2.147703 15 H 1.800642 3.477445 4.232626 3.783755 4.907849 16 H 3.783830 4.232735 3.489170 1.804750 4.589012 17 S 3.998462 2.159697 2.784310 4.733550 3.101052 18 O 4.762533 2.754426 1.619742 3.686747 2.390468 19 O 3.635716 2.874046 3.874428 5.179555 4.389251 11 12 13 14 15 11 C 0.000000 12 H 3.377488 0.000000 13 H 2.157929 2.508886 0.000000 14 H 1.088365 4.314108 2.542659 0.000000 15 H 4.590866 4.974183 5.928227 5.448904 0.000000 16 H 4.888920 3.782537 5.431564 5.915567 2.152971 17 S 2.800913 3.580553 3.972375 3.539036 4.372665 18 O 2.836966 2.117436 3.109388 3.752669 4.620631 19 O 3.946758 4.639218 5.336655 4.657411 4.064519 16 17 18 19 16 H 0.000000 17 S 4.695815 0.000000 18 O 4.212356 1.569045 0.000000 19 O 4.747507 1.437455 2.717191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054964 1.1304528 0.9505973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1572112730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 0.000037 0.000051 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) = -0.831838679045E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-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 -0.000640804 0.000060349 0.001460928 2 6 -0.000551991 0.000978951 -0.000267275 3 6 0.000133090 0.001689170 -0.000714712 4 6 -0.001317223 -0.001182953 0.000719916 5 1 0.000677197 -0.000047163 -0.000876037 6 1 0.000153025 0.000096081 -0.000069669 7 6 0.016597936 0.003341304 -0.020211297 8 6 0.026759363 0.011524205 -0.014095356 9 1 0.000223540 -0.000011144 -0.000178409 10 6 0.003132531 0.000289193 0.002838381 11 6 0.000339489 -0.003233548 -0.000827591 12 1 0.000655743 0.000282737 -0.000219508 13 1 -0.002117707 0.000331189 0.000389346 14 1 -0.001696075 0.000732470 0.001112632 15 1 -0.000332268 -0.000097822 0.000381738 16 1 -0.000598510 -0.000363924 0.000393098 17 16 -0.007715489 -0.000901050 0.028894502 18 8 -0.029256552 -0.013915673 0.002324207 19 8 -0.004445294 0.000427628 -0.001054893 ------------------------------------------------------------------- Cartesian Forces: Max 0.029256552 RMS 0.008128707 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 = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004633227 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.83043 # 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 -1.167642 2.072177 0.980909 2 6 0 -0.825526 0.808557 0.699074 3 6 0 -1.466373 0.009710 -0.377714 4 6 0 -2.460037 0.442841 -1.158251 5 1 0 0.807459 0.695886 2.150609 6 1 0 -0.686491 2.659946 1.748533 7 6 0 0.313404 0.121526 1.362299 8 6 0 -0.789012 -1.317854 -0.608298 9 1 0 -2.897480 -0.142665 -1.954173 10 6 0 -0.418554 -2.049774 0.619321 11 6 0 0.165199 -1.307243 1.590690 12 1 0 -1.177880 -1.918385 -1.445204 13 1 0 -0.506783 -3.127265 0.645356 14 1 0 0.600174 -1.746575 2.485514 15 1 0 -1.943851 2.612535 0.460248 16 1 0 -2.909868 1.422283 -1.055508 17 16 0 1.553340 0.122257 -0.366821 18 8 0 0.612540 -0.872229 -1.171155 19 8 0 1.819602 1.514470 -0.618630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339107 0.000000 3 C 2.487743 1.486040 0.000000 4 C 2.983458 2.501006 1.335742 0.000000 5 H 2.676452 2.187759 3.468944 4.657158 0.000000 6 H 1.079919 2.132682 3.486100 4.063300 2.500216 7 C 2.478708 1.486284 2.491537 3.761434 1.093349 8 C 3.763143 2.496433 1.508116 2.488940 3.770337 9 H 4.063566 3.498218 2.134597 1.080585 5.592761 10 C 4.205039 2.888259 2.516640 3.679748 3.374404 11 C 3.683581 2.500625 2.875936 4.184655 2.176817 12 H 4.670194 3.486874 2.222681 2.702158 4.868866 13 H 5.252002 3.949073 3.436291 4.451276 4.313873 14 H 4.468990 3.428219 3.943758 5.237886 2.474014 15 H 1.079618 2.135890 2.775764 2.755641 3.755072 16 H 2.757663 2.792794 2.130363 1.082687 4.962394 17 S 3.608643 2.695579 3.021830 4.103210 2.687535 18 O 4.058318 2.896693 2.393583 3.342200 3.678463 19 O 3.434121 3.038315 3.622151 4.444647 3.059934 6 7 8 9 10 6 H 0.000000 7 C 2.755456 0.000000 8 C 4.624722 2.677758 0.000000 9 H 5.143260 4.623695 2.763708 0.000000 10 C 4.850605 2.408801 1.476480 4.050309 0.000000 11 C 4.060649 1.454479 2.397119 4.827244 1.354872 12 H 5.603796 3.777200 1.101030 2.523737 2.203657 13 H 5.894158 3.426566 2.219295 4.623939 1.081411 14 H 4.649308 2.198556 3.418378 5.875110 2.147653 15 H 1.800799 3.480520 4.233604 3.785494 4.908051 16 H 3.786536 4.234057 3.493763 1.804665 4.589867 17 S 3.991420 2.127745 2.760225 4.732829 3.094924 18 O 4.763225 2.737776 1.574718 3.669552 2.378144 19 O 3.632640 2.851842 3.850588 5.175000 4.386992 11 12 13 14 15 11 C 0.000000 12 H 3.375501 0.000000 13 H 2.158170 2.506433 0.000000 14 H 1.087624 4.317585 2.553006 0.000000 15 H 4.592455 4.974605 5.919859 5.438345 0.000000 16 H 4.889654 3.783082 5.419054 5.907697 2.155784 17 S 2.793251 3.575848 3.978442 3.540744 4.372170 18 O 2.831455 2.091685 3.104478 3.759768 4.619544 19 O 3.947177 4.631696 5.343728 4.664453 4.066116 16 17 18 19 16 H 0.000000 17 S 4.699424 0.000000 18 O 4.205415 1.587785 0.000000 19 O 4.750499 1.439639 2.731046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3073350 1.1346613 0.9526380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4049314555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000337 0.000077 0.000117 Rot= 1.000000 0.000048 0.000031 0.000055 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) = -0.130830047624E-01 A.U. after 15 cycles NFock= 14 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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000627419 -0.000101051 0.001789181 2 6 -0.000213907 0.001031438 -0.000652187 3 6 0.000360715 0.001608256 -0.000809095 4 6 -0.001471512 -0.001389485 0.000864422 5 1 0.000834277 -0.000002974 -0.001031485 6 1 0.000189001 0.000100222 -0.000082518 7 6 0.016826852 0.002936471 -0.020458805 8 6 0.023468555 0.010056302 -0.012379804 9 1 0.000245717 -0.000026275 -0.000186601 10 6 0.002419868 0.000590437 0.002057285 11 6 0.000642062 -0.002092051 -0.000738090 12 1 0.000518407 0.000261542 -0.000170013 13 1 -0.002160485 0.000422854 0.000388156 14 1 -0.001750269 0.000838643 0.001086865 15 1 -0.000404462 -0.000147936 0.000485877 16 1 -0.000662831 -0.000416151 0.000430825 17 16 -0.007582321 -0.001321600 0.030786812 18 8 -0.025494118 -0.012352800 -0.000031507 19 8 -0.005138131 0.000004159 -0.001349317 ------------------------------------------------------------------- Cartesian Forces: Max 0.030786812 RMS 0.007718609 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= -0.0008682290 Current lowest Hessian eigenvalue = 0.0001212096 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005029895 at pt 36 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 = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13538 # 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 -1.168216 2.071964 0.982762 2 6 0 -0.825488 0.809552 0.698247 3 6 0 -1.465947 0.011160 -0.378519 4 6 0 -2.461485 0.441425 -1.157362 5 1 0 0.817574 0.696189 2.138376 6 1 0 -0.684146 2.661033 1.747587 7 6 0 0.329119 0.124168 1.343194 8 6 0 -0.769072 -1.309268 -0.618975 9 1 0 -2.894726 -0.143124 -1.956277 10 6 0 -0.416607 -2.048878 0.621083 11 6 0 0.165786 -1.308717 1.589785 12 1 0 -1.173092 -1.915819 -1.447000 13 1 0 -0.530752 -3.123359 0.649874 14 1 0 0.581165 -1.737254 2.498104 15 1 0 -1.948812 2.610574 0.466337 16 1 0 -2.917580 1.417515 -1.050539 17 16 0 1.550752 0.121681 -0.355734 18 8 0 0.596371 -0.880130 -1.172078 19 8 0 1.815707 1.514291 -0.619698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338692 0.000000 3 C 2.487699 1.485611 0.000000 4 C 2.985186 2.501057 1.335223 0.000000 5 H 2.677977 2.187802 3.466769 4.656073 0.000000 6 H 1.079946 2.132856 3.486168 4.065012 2.503696 7 C 2.483109 1.489572 2.489844 3.760439 1.094583 8 C 3.762660 2.495527 1.512277 2.493801 3.760623 9 H 4.065145 3.497976 2.134135 1.080583 5.590331 10 C 4.204411 2.888557 2.518744 3.680489 3.370575 11 C 3.684704 2.502903 2.877298 4.184778 2.178400 12 H 4.669709 3.485765 2.222760 2.701933 4.862124 13 H 5.244860 3.944235 3.428904 4.438638 4.315387 14 H 4.457212 3.421166 3.939870 5.231328 2.471221 15 H 1.079873 2.135257 2.775589 2.757615 3.756791 16 H 2.760959 2.793693 2.129949 1.082675 4.963956 17 S 3.603882 2.688971 3.018809 4.104009 2.662367 18 O 4.058567 2.893929 2.382706 3.331247 3.673258 19 O 3.432590 3.034724 3.617572 4.442352 3.045084 6 7 8 9 10 6 H 0.000000 7 C 2.761508 0.000000 8 C 4.622891 2.666621 0.000000 9 H 5.144761 4.620728 2.768875 0.000000 10 C 4.850140 2.408253 1.486271 4.051636 0.000000 11 C 4.062783 1.463094 2.398454 4.826996 1.351075 12 H 5.602859 3.768735 1.103069 2.523060 2.206114 13 H 5.889626 3.430233 2.226589 4.611094 1.080910 14 H 4.637803 2.205048 3.423814 5.870654 2.148457 15 H 1.800980 3.484259 4.234956 3.787699 4.907351 16 H 3.789996 4.236007 3.498239 1.804572 4.589669 17 S 3.983346 2.092547 2.738338 4.732244 3.088042 18 O 4.764873 2.721513 1.534443 3.653204 2.368021 19 O 3.628819 2.827602 3.827998 5.169299 4.383941 11 12 13 14 15 11 C 0.000000 12 H 3.373904 0.000000 13 H 2.159056 2.503524 0.000000 14 H 1.086843 4.321244 2.563904 0.000000 15 H 4.592875 4.975021 5.909532 5.425170 0.000000 16 H 4.889866 3.783058 5.404432 5.898021 2.159355 17 S 2.783741 3.572337 3.984242 3.541205 4.372339 18 O 2.827893 2.068630 3.101933 3.768970 4.620323 19 O 3.946318 4.624176 5.350278 4.670902 4.068528 16 17 18 19 16 H 0.000000 17 S 4.704034 0.000000 18 O 4.200214 1.606514 0.000000 19 O 4.753840 1.441958 2.743202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3096090 1.1387635 0.9546849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6547193630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 0.000022 0.000059 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) = -0.173838603368E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000578264 -0.000334996 0.002111688 2 6 0.000336184 0.001043846 -0.001093480 3 6 0.000567920 0.001435150 -0.000871078 4 6 -0.001597108 -0.001566743 0.000989402 5 1 0.000943190 0.000049891 -0.001120785 6 1 0.000221013 0.000090321 -0.000087382 7 6 0.015974083 0.002424818 -0.019440749 8 6 0.017747486 0.007629831 -0.009695733 9 1 0.000242780 -0.000047207 -0.000174915 10 6 0.001475323 0.000984003 0.001320398 11 6 0.000834829 -0.000733782 -0.000829007 12 1 0.000327952 0.000204555 -0.000113895 13 1 -0.002041209 0.000503231 0.000387558 14 1 -0.001676412 0.000912652 0.000950904 15 1 -0.000467269 -0.000203243 0.000595405 16 1 -0.000688628 -0.000449565 0.000444021 17 16 -0.006733209 -0.001846596 0.031056724 18 8 -0.019113202 -0.009517949 -0.002783132 19 8 -0.005775458 -0.000578217 -0.001645943 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056724 RMS 0.006825929 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 = 0.000008961 at pt 33 Maximum DWI gradient std dev = 0.005888260 at pt 36 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 = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44008 # 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 -1.168822 2.071410 0.985319 2 6 0 -0.824744 0.810733 0.696748 3 6 0 -1.465247 0.012636 -0.379525 4 6 0 -2.463337 0.439574 -1.156180 5 1 0 0.830473 0.697225 2.123261 6 1 0 -0.680965 2.662097 1.746515 7 6 0 0.346232 0.126739 1.322361 8 6 0 -0.752554 -1.302090 -0.628384 9 1 0 -2.891732 -0.144003 -1.958452 10 6 0 -0.415467 -2.047345 0.622388 11 6 0 0.166631 -1.308871 1.588521 12 1 0 -1.170079 -1.913705 -1.448374 13 1 0 -0.556621 -3.118047 0.655299 14 1 0 0.560581 -1.725638 2.510815 15 1 0 -1.955492 2.607550 0.474972 16 1 0 -2.926779 1.411632 -1.044682 17 16 0 1.548215 0.120746 -0.342819 18 8 0 0.583154 -0.886782 -1.175454 19 8 0 1.810572 1.513557 -0.621219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338270 0.000000 3 C 2.487813 1.485115 0.000000 4 C 2.987420 2.501218 1.334786 0.000000 5 H 2.679641 2.188051 3.464525 4.655138 0.000000 6 H 1.079970 2.133127 3.486372 4.067198 2.507410 7 C 2.488117 1.493460 2.488150 3.759616 1.096077 8 C 3.762687 2.495036 1.516036 2.497747 3.751637 9 H 4.067217 3.497720 2.133636 1.080612 5.587741 10 C 4.202785 2.888192 2.519800 3.679925 3.367143 11 C 3.684234 2.504157 2.877952 4.184157 2.179692 12 H 4.669475 3.484734 2.222690 2.701076 4.855486 13 H 5.235854 3.938137 3.420181 4.424217 4.316856 14 H 4.442470 3.412205 3.934418 5.222938 2.468462 15 H 1.080162 2.134555 2.775623 2.760197 3.758696 16 H 2.765253 2.795033 2.129718 1.082638 4.966204 17 S 3.598795 2.680992 3.015624 4.105576 2.632306 18 O 4.060697 2.892901 2.374532 3.322755 3.667665 19 O 3.430591 3.029173 3.611395 4.439135 3.026411 6 7 8 9 10 6 H 0.000000 7 C 2.768227 0.000000 8 C 4.621693 2.655991 0.000000 9 H 5.146695 4.617514 2.772423 0.000000 10 C 4.849021 2.407652 1.494478 4.051584 0.000000 11 C 4.063492 1.471079 2.399919 4.826128 1.348182 12 H 5.602188 3.760263 1.104891 2.521133 2.208021 13 H 5.883560 3.433475 2.232472 4.596670 1.080468 14 H 4.623614 2.211260 3.429036 5.864672 2.149959 15 H 1.801170 3.488613 4.236713 3.790665 4.905248 16 H 3.794486 4.238684 3.502120 1.804495 4.588064 17 S 3.974044 2.053686 2.720210 4.732175 3.080307 18 O 4.767646 2.706000 1.501959 3.638631 2.361438 19 O 3.623958 2.800903 3.807562 5.162108 4.379707 11 12 13 14 15 11 C 0.000000 12 H 3.372735 0.000000 13 H 2.160350 2.500442 0.000000 14 H 1.086057 4.325013 2.574857 0.000000 15 H 4.591486 4.975729 5.896763 5.408493 0.000000 16 H 4.889179 3.782436 5.387539 5.886060 2.164017 17 S 2.771760 3.570765 3.989531 3.539461 4.373664 18 O 2.826872 2.050093 3.103110 3.780578 4.623742 19 O 3.943550 4.616772 5.355825 4.675949 4.072063 16 17 18 19 16 H 0.000000 17 S 4.710049 0.000000 18 O 4.197551 1.624726 0.000000 19 O 4.757332 1.444388 2.752336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124825 1.1426355 0.9567354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8995055189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 0.000006 0.000060 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) = -0.210073803046E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000500485 -0.000620440 0.002401861 2 6 0.001001645 0.001028824 -0.001544077 3 6 0.000684915 0.001185612 -0.000898175 4 6 -0.001698232 -0.001677408 0.001085582 5 1 0.000957219 0.000103443 -0.001096023 6 1 0.000242154 0.000063493 -0.000078784 7 6 0.014018365 0.001960825 -0.017106822 8 6 0.011222975 0.004891353 -0.006800563 9 1 0.000203648 -0.000073685 -0.000136327 10 6 0.000420044 0.001403423 0.000766514 11 6 0.000875112 0.000611507 -0.001078287 12 1 0.000134629 0.000126929 -0.000064009 13 1 -0.001769984 0.000551729 0.000394257 14 1 -0.001465728 0.000933455 0.000719463 15 1 -0.000505782 -0.000256290 0.000696492 16 1 -0.000662238 -0.000452485 0.000422221 17 16 -0.005008862 -0.002464125 0.029456443 18 8 -0.011841720 -0.006101123 -0.005207389 19 8 -0.006307674 -0.001215038 -0.001932374 ------------------------------------------------------------------- Cartesian Forces: Max 0.029456443 RMS 0.005733926 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 = 0.000006611 at pt 33 Maximum DWI gradient std dev = 0.006678807 at pt 36 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 = 0.30432 NET REACTION COORDINATE UP TO THIS POINT = 2.74440 # 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 -1.169453 2.070317 0.988860 2 6 0 -0.822928 0.812164 0.694290 3 6 0 -1.464282 0.014080 -0.380803 4 6 0 -2.465764 0.437181 -1.154602 5 1 0 0.845600 0.699255 2.105979 6 1 0 -0.676787 2.662851 1.745544 7 6 0 0.364069 0.129396 1.300625 8 6 0 -0.740592 -1.296777 -0.636311 9 1 0 -2.889016 -0.145585 -1.960275 10 6 0 -0.415520 -2.044884 0.623324 11 6 0 0.167633 -1.307296 1.586583 12 1 0 -1.169100 -1.912352 -1.449427 13 1 0 -0.583368 -3.111189 0.662116 14 1 0 0.539614 -1.711633 2.522552 15 1 0 -1.964249 2.603129 0.487057 16 1 0 -2.937345 1.404650 -1.038063 17 16 0 1.546197 0.119232 -0.328136 18 8 0 0.573948 -0.891515 -1.181661 19 8 0 1.803726 1.512012 -0.623409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337834 0.000000 3 C 2.488174 1.484621 0.000000 4 C 2.990315 2.501584 1.334446 0.000000 5 H 2.681083 2.188515 3.462529 4.654590 0.000000 6 H 1.079994 2.133433 3.486759 4.069999 2.510635 7 C 2.493204 1.497590 2.486638 3.759099 1.097819 8 C 3.763300 2.494977 1.518999 2.500291 3.744370 9 H 4.069953 3.497530 2.133094 1.080679 5.585296 10 C 4.199632 2.886821 2.519426 3.677658 3.364370 11 C 3.681487 2.503898 2.877462 4.182353 2.180748 12 H 4.669785 3.484013 2.222663 2.699735 4.849785 13 H 5.224774 3.930792 3.410425 4.408493 4.318122 14 H 4.424508 3.401266 3.927233 5.212597 2.465672 15 H 1.080461 2.133803 2.776026 2.763673 3.760439 16 H 2.770734 2.796935 2.129692 1.082573 4.969231 17 S 3.593880 2.671753 3.012776 4.108524 2.598496 18 O 4.064857 2.893610 2.369781 3.317532 3.662366 19 O 3.427960 3.020832 3.603128 4.434633 3.004686 6 7 8 9 10 6 H 0.000000 7 C 2.774839 0.000000 8 C 4.621251 2.646879 0.000000 9 H 5.149210 4.614287 2.773779 0.000000 10 C 4.846691 2.407070 1.500671 4.049753 0.000000 11 C 4.062067 1.477986 2.401300 4.824197 1.346095 12 H 5.602026 3.752616 1.106214 2.518044 2.209467 13 H 5.875550 3.436091 2.236677 4.581240 1.080132 14 H 4.606461 2.216598 3.433577 5.856941 2.151838 15 H 1.801365 3.493181 4.238934 3.794740 4.901138 16 H 3.800218 4.242060 3.504973 1.804450 4.584658 17 S 3.963813 2.012559 2.707297 4.733405 3.071971 18 O 4.771414 2.692221 1.479750 3.626951 2.359508 19 O 3.617916 2.772390 3.789856 5.153315 4.373888 11 12 13 14 15 11 C 0.000000 12 H 3.371988 0.000000 13 H 2.161636 2.497780 0.000000 14 H 1.085309 4.328581 2.584777 0.000000 15 H 4.587516 4.977128 5.881404 5.387926 0.000000 16 H 4.887157 3.781324 5.368856 5.871835 2.170082 17 S 2.757095 3.571759 3.993904 3.534360 4.376930 18 O 2.828630 2.037651 3.108995 3.794071 4.630292 19 O 3.938193 4.609367 5.359550 4.678347 4.076923 16 17 18 19 16 H 0.000000 17 S 4.717886 0.000000 18 O 4.197877 1.641762 0.000000 19 O 4.760380 1.446839 2.756980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160395 1.1460309 0.9587834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1293851460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000472 0.000112 0.000173 Rot= 1.000000 0.000074 -0.000017 0.000055 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) = -0.239258482709E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417663 -0.000892688 0.002613665 2 6 0.001566952 0.001001161 -0.001920371 3 6 0.000696632 0.000895968 -0.000920149 4 6 -0.001769443 -0.001696277 0.001150437 5 1 0.000839455 0.000147690 -0.000926908 6 1 0.000241789 0.000020645 -0.000050545 7 6 0.011115729 0.001665571 -0.013568229 8 6 0.006041829 0.002692154 -0.004550234 9 1 0.000124663 -0.000103622 -0.000070443 10 6 -0.000541380 0.001778883 0.000411613 11 6 0.000744809 0.001672020 -0.001345595 12 1 0.000010392 0.000059093 -0.000039909 13 1 -0.001403279 0.000551720 0.000393274 14 1 -0.001143669 0.000874188 0.000447666 15 1 -0.000500481 -0.000293343 0.000764790 16 1 -0.000582785 -0.000418361 0.000366827 17 16 -0.002457236 -0.003146629 0.025872877 18 8 -0.005928436 -0.003032143 -0.006420413 19 8 -0.006637881 -0.001776031 -0.002208353 ------------------------------------------------------------------- Cartesian Forces: Max 0.025872877 RMS 0.004662361 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 = 0.000004266 at pt 33 Maximum DWI gradient std dev = 0.006757342 at pt 36 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 = 0.30411 NET REACTION COORDINATE UP TO THIS POINT = 3.04850 # 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 -1.170135 2.068525 0.993668 2 6 0 -0.819874 0.813911 0.690632 3 6 0 -1.463065 0.015435 -0.382504 4 6 0 -2.468968 0.434162 -1.152498 5 1 0 0.860979 0.702493 2.088715 6 1 0 -0.671734 2.662808 1.745243 7 6 0 0.381164 0.132426 1.279921 8 6 0 -0.732616 -1.293097 -0.643215 9 1 0 -2.887556 -0.148241 -1.960992 10 6 0 -0.417063 -2.041180 0.623934 11 6 0 0.168562 -1.303776 1.583827 12 1 0 -1.169365 -1.911723 -1.450644 13 1 0 -0.609578 -3.102784 0.670390 14 1 0 0.520136 -1.695961 2.532014 15 1 0 -1.975027 2.597246 0.503169 16 1 0 -2.948823 1.396829 -1.030957 17 16 0 1.545506 0.116829 -0.312347 18 8 0 0.568607 -0.894003 -1.190230 19 8 0 1.794730 1.509402 -0.626596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337374 0.000000 3 C 2.488943 1.484210 0.000000 4 C 2.994017 2.502169 1.334190 0.000000 5 H 2.681529 2.189137 3.461237 4.654677 0.000000 6 H 1.080019 2.133675 3.487420 4.073551 2.511975 7 C 2.497388 1.501391 2.485665 3.759117 1.099703 8 C 3.764480 2.495244 1.521112 2.501542 3.739701 9 H 4.073524 3.497450 2.132507 1.080774 5.583493 10 C 4.194461 2.884138 2.517281 3.673329 3.362546 11 C 3.675978 2.501880 2.875584 4.179051 2.181620 12 H 4.670871 3.483717 2.222863 2.698339 4.845976 13 H 5.211638 3.922389 3.400046 4.392065 4.319064 14 H 4.403962 3.389066 3.918721 5.200749 2.462776 15 H 1.080734 2.133027 2.777098 2.768419 3.761247 16 H 2.777411 2.799300 2.129839 1.082479 4.972831 17 S 3.590194 2.662126 3.011097 4.113703 2.564504 18 O 4.070529 2.895254 2.367951 3.315465 3.658656 19 O 3.424660 3.009144 3.592318 4.428525 2.982601 6 7 8 9 10 6 H 0.000000 7 C 2.779919 0.000000 8 C 4.621430 2.640279 0.000000 9 H 5.152479 4.611597 2.773265 0.000000 10 C 4.842488 2.406668 1.504948 4.045788 0.000000 11 C 4.057824 1.483319 2.402488 4.820878 1.344662 12 H 5.602469 3.746822 1.106974 2.514459 2.210564 13 H 5.865255 3.437977 2.239567 4.565378 1.079918 14 H 4.586766 2.220371 3.437115 5.847641 2.153668 15 H 1.801560 3.497187 4.241763 3.800329 4.894572 16 H 3.807246 4.245902 3.506796 1.804428 4.579124 17 S 3.953711 1.972626 2.699482 4.737123 3.063544 18 O 4.775600 2.681481 1.466862 3.618743 2.361939 19 O 3.611012 2.743909 3.773824 5.143170 4.366061 11 12 13 14 15 11 C 0.000000 12 H 3.371596 0.000000 13 H 2.162475 2.496151 0.000000 14 H 1.084653 4.331574 2.592499 0.000000 15 H 4.580477 4.979687 5.863681 5.364110 0.000000 16 H 4.883487 3.780095 5.349127 5.856089 2.177802 17 S 2.740359 3.575090 3.997007 3.525334 4.383114 18 O 2.832551 2.030793 3.119093 3.807964 4.639666 19 O 3.929931 4.600979 5.360516 4.677153 4.082994 16 17 18 19 16 H 0.000000 17 S 4.727980 0.000000 18 O 4.200666 1.657345 0.000000 19 O 4.762087 1.449180 2.756341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3202200 1.1486746 0.9608693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3414167151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000498 0.000110 0.000226 Rot= 1.000000 0.000071 -0.000042 0.000041 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) = -0.262056630413E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377355 -0.001055791 0.002689978 2 6 0.001782718 0.000967208 -0.002098937 3 6 0.000657019 0.000652432 -0.000976161 4 6 -0.001799372 -0.001631237 0.001186316 5 1 0.000604754 0.000173231 -0.000645900 6 1 0.000209023 -0.000031593 0.000001163 7 6 0.007734721 0.001533780 -0.009325535 8 6 0.003162284 0.001472044 -0.003236443 9 1 0.000019408 -0.000132260 0.000010098 10 6 -0.001173053 0.002046313 0.000158258 11 6 0.000454394 0.002223845 -0.001412679 12 1 -0.000011672 0.000024705 -0.000052557 13 1 -0.001028636 0.000509463 0.000351973 14 1 -0.000787260 0.000723911 0.000214431 15 1 -0.000437727 -0.000296721 0.000771133 16 1 -0.000472645 -0.000355751 0.000297973 17 16 0.000484098 -0.003773014 0.020680588 18 8 -0.002381005 -0.000871857 -0.006123448 19 8 -0.006639694 -0.002178709 -0.002490252 ------------------------------------------------------------------- Cartesian Forces: Max 0.020680588 RMS 0.003643282 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 = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007040119 at pt 36 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 = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35266 # 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 -1.171041 2.065992 1.000061 2 6 0 -0.815813 0.816078 0.685711 3 6 0 -1.461515 0.016817 -0.384934 4 6 0 -2.473275 0.430386 -1.149663 5 1 0 0.873885 0.707091 2.074278 6 1 0 -0.666436 2.661279 1.746726 7 6 0 0.395891 0.136176 1.262545 8 6 0 -0.726720 -1.290093 -0.650025 9 1 0 -2.888640 -0.152445 -1.959639 10 6 0 -0.420108 -2.035869 0.624093 11 6 0 0.168990 -1.298433 1.580498 12 1 0 -1.169145 -1.911250 -1.452935 13 1 0 -0.634442 -3.092745 0.679337 14 1 0 0.503376 -1.680110 2.538553 15 1 0 -1.987269 2.590336 0.523352 16 1 0 -2.960979 1.388355 -1.023354 17 16 0 1.547126 0.113156 -0.296392 18 8 0 0.566208 -0.894273 -1.200072 19 8 0 1.783150 1.505406 -0.631383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336895 0.000000 3 C 2.490323 1.483924 0.000000 4 C 2.998722 2.502906 1.333982 0.000000 5 H 2.679977 2.189766 3.460967 4.655517 0.000000 6 H 1.080047 2.133737 3.488453 4.078066 2.509727 7 C 2.499673 1.504404 2.485637 3.759976 1.101513 8 C 3.766101 2.495614 1.522568 2.502028 3.737982 9 H 4.078166 3.497503 2.131908 1.080871 5.582821 10 C 4.186947 2.879928 2.513202 3.666622 3.361738 11 C 3.667690 2.498327 2.872517 4.174225 2.182390 12 H 4.672863 3.483816 2.223409 2.697404 4.844679 13 H 5.196477 3.913034 3.389114 4.374814 4.319684 14 H 4.382227 3.377016 3.909876 5.188215 2.459991 15 H 1.080933 2.132290 2.779280 2.774989 3.760078 16 H 2.785189 2.801810 2.130044 1.082365 4.976507 17 S 3.589261 2.653697 3.011485 4.122176 2.534973 18 O 4.076983 2.896802 2.367741 3.315980 3.657923 19 O 3.420982 2.994081 3.578336 4.420570 2.963895 6 7 8 9 10 6 H 0.000000 7 C 2.781927 0.000000 8 C 4.621839 2.636745 0.000000 9 H 5.156780 4.610198 2.771865 0.000000 10 C 4.835720 2.406503 1.507836 4.039383 0.000000 11 C 4.050295 1.486837 2.403663 4.816115 1.343710 12 H 5.603443 3.743678 1.107357 2.511336 2.211478 13 H 5.852276 3.439135 2.241712 4.548733 1.079805 14 H 4.565426 2.222306 3.439808 5.837231 2.155120 15 H 1.801743 3.499823 4.245413 3.807960 4.885480 16 H 3.815574 4.249925 3.507902 1.804419 4.571151 17 S 3.945519 1.938080 2.695281 4.744782 3.055423 18 O 4.779642 2.674942 1.459756 3.614309 2.367201 19 O 3.604431 2.717764 3.756942 5.132091 4.355594 11 12 13 14 15 11 C 0.000000 12 H 3.371626 0.000000 13 H 2.162672 2.495681 0.000000 14 H 1.084140 4.333905 2.597470 0.000000 15 H 4.570507 4.983905 5.843961 5.338638 0.000000 16 H 4.878071 3.779233 5.328432 5.839898 2.187502 17 S 2.722969 3.579657 3.998636 3.513136 4.393216 18 O 2.837728 2.027224 3.131617 3.820838 4.651122 19 O 3.919113 4.589611 5.357773 4.672668 4.089810 16 17 18 19 16 H 0.000000 17 S 4.741057 0.000000 18 O 4.205077 1.671452 0.000000 19 O 4.761733 1.451305 2.750057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248629 1.1502667 0.9630501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5371907591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000523 0.000097 0.000305 Rot= 1.000000 0.000051 -0.000065 0.000019 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) = -0.279198005658E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427468 -0.001044686 0.002584853 2 6 0.001558673 0.000923558 -0.001962094 3 6 0.000614147 0.000555218 -0.001056962 4 6 -0.001782996 -0.001496912 0.001192053 5 1 0.000331939 0.000172319 -0.000347920 6 1 0.000138997 -0.000081496 0.000073460 7 6 0.004547345 0.001417565 -0.005243698 8 6 0.001937855 0.001049821 -0.002500608 9 1 -0.000082884 -0.000152172 0.000084324 10 6 -0.001359121 0.002133948 -0.000092474 11 6 0.000034272 0.002206887 -0.001147508 12 1 0.000032648 0.000026520 -0.000086352 13 1 -0.000701224 0.000441940 0.000253947 14 1 -0.000489068 0.000508996 0.000069203 15 1 -0.000323643 -0.000255970 0.000694029 16 1 -0.000365528 -0.000285016 0.000238683 17 16 0.003029804 -0.004097649 0.014805657 18 8 -0.000504732 0.000394858 -0.004777546 19 8 -0.006189015 -0.002417729 -0.002781045 ------------------------------------------------------------------- Cartesian Forces: Max 0.014805657 RMS 0.002715898 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.008022617 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65650 # 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 -1.172602 2.062925 1.008195 2 6 0 -0.811466 0.818756 0.679993 3 6 0 -1.459480 0.018674 -0.388419 4 6 0 -2.479079 0.425791 -1.145849 5 1 0 0.881988 0.712807 2.064956 6 1 0 -0.662534 2.657559 1.751705 7 6 0 0.406787 0.140645 1.250528 8 6 0 -0.721242 -1.286587 -0.657306 9 1 0 -2.893435 -0.158573 -1.955338 10 6 0 -0.424239 -2.028808 0.623420 11 6 0 0.168160 -1.291912 1.577381 12 1 0 -1.166686 -1.909859 -1.457205 13 1 0 -0.656943 -3.081270 0.686932 14 1 0 0.489214 -1.666302 2.542459 15 1 0 -1.999623 2.583589 0.546138 16 1 0 -2.974044 1.379276 -1.014877 17 16 0 1.551774 0.108020 -0.281520 18 8 0 0.566475 -0.892511 -1.209683 19 8 0 1.769071 1.499661 -0.638657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336447 0.000000 3 C 2.492347 1.483765 0.000000 4 C 3.004496 2.503808 1.333802 0.000000 5 H 2.675986 2.190236 3.461696 4.657082 0.000000 6 H 1.080078 2.133529 3.489839 4.083681 2.503145 7 C 2.499671 1.506481 2.486760 3.761935 1.102940 8 C 3.767870 2.495792 1.523483 2.502180 3.738801 9 H 4.083975 3.497819 2.131403 1.080946 5.583537 10 C 4.177365 2.874329 2.507533 3.657559 3.361652 11 C 3.657396 2.493971 2.869009 4.168256 2.183158 12 H 4.675601 3.484127 2.224246 2.697143 4.845726 13 H 5.179947 3.903092 3.377883 4.356460 4.319986 14 H 4.361506 3.366907 3.902128 5.176025 2.458138 15 H 1.080995 2.131729 2.782794 2.783665 3.756369 16 H 2.793813 2.804195 2.130162 1.082255 4.979812 17 S 3.592665 2.648501 3.014475 4.134709 2.514027 18 O 4.083868 2.897936 2.368380 3.319247 3.660581 19 O 3.418015 2.976851 3.560826 4.411034 2.952215 6 7 8 9 10 6 H 0.000000 7 C 2.780195 0.000000 8 C 4.622021 2.636147 0.000000 9 H 5.162334 4.610702 2.770510 0.000000 10 C 4.826163 2.406324 1.509755 4.030472 0.000000 11 C 4.039649 1.488622 2.405179 4.810189 1.343128 12 H 5.604694 3.743288 1.107577 2.509343 2.212324 13 H 5.836774 3.439462 2.243211 4.530523 1.079750 14 H 4.543963 2.222823 3.442076 5.826298 2.156042 15 H 1.801852 3.500707 4.249800 3.817819 4.874629 16 H 3.825058 4.253973 3.508532 1.804424 4.560763 17 S 3.941741 1.912911 2.693092 4.757375 3.047880 18 O 4.783648 2.673116 1.455552 3.614643 2.373384 19 O 3.601009 2.696620 3.737002 5.120777 4.342066 11 12 13 14 15 11 C 0.000000 12 H 3.372296 0.000000 13 H 2.162289 2.495869 0.000000 14 H 1.083799 4.335740 2.599767 0.000000 15 H 4.558755 4.989814 5.823507 5.314243 0.000000 16 H 4.871190 3.778969 5.306748 5.824461 2.199235 17 S 2.707344 3.583866 3.998487 3.500302 4.407480 18 O 2.843572 2.024873 3.143973 3.831879 4.663801 19 O 3.907252 4.573130 5.350482 4.666996 4.096546 16 17 18 19 16 H 0.000000 17 S 4.757828 0.000000 18 O 4.211204 1.683259 0.000000 19 O 4.759535 1.453076 2.737663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296653 1.1504188 0.9652435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7076083063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 -0.000078 -0.000007 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) = -0.291733583190E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000558669 -0.000881583 0.002301390 2 6 0.001062881 0.000865516 -0.001506797 3 6 0.000558400 0.000628903 -0.001084742 4 6 -0.001702310 -0.001296401 0.001174135 5 1 0.000123986 0.000140108 -0.000136031 6 1 0.000044557 -0.000112413 0.000148669 7 6 0.002224875 0.001173354 -0.002298506 8 6 0.001456940 0.001040972 -0.001957917 9 1 -0.000145955 -0.000154213 0.000132352 10 6 -0.001175808 0.001972827 -0.000343680 11 6 -0.000433978 0.001769810 -0.000666204 12 1 0.000082728 0.000052183 -0.000113134 13 1 -0.000441265 0.000348909 0.000124254 14 1 -0.000309485 0.000296147 0.000016555 15 1 -0.000200700 -0.000181195 0.000538788 16 1 -0.000287819 -0.000225987 0.000200412 17 16 0.004314587 -0.003852837 0.009582473 18 8 0.000626788 0.000913371 -0.003090778 19 8 -0.005239752 -0.002497471 -0.003021238 ------------------------------------------------------------------- Cartesian Forces: Max 0.009582473 RMS 0.001992509 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 = 0.000000998 at pt 33 Maximum DWI gradient std dev = 0.008719886 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95986 # 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 -1.175354 2.059802 1.017679 2 6 0 -0.807740 0.821934 0.674624 3 6 0 -1.456905 0.021621 -0.392860 4 6 0 -2.486428 0.420655 -1.140882 5 1 0 0.885232 0.718523 2.060820 6 1 0 -0.662352 2.651682 1.761418 7 6 0 0.413486 0.145193 1.244051 8 6 0 -0.715357 -1.281700 -0.664911 9 1 0 -2.901755 -0.166319 -1.948048 10 6 0 -0.428642 -2.020674 0.621491 11 6 0 0.165249 -1.285375 1.575322 12 1 0 -1.161377 -1.906331 -1.463671 13 1 0 -0.675527 -3.069512 0.690667 14 1 0 0.475799 -1.656188 2.544990 15 1 0 -2.010476 2.578357 0.568174 16 1 0 -2.988545 1.369601 -1.004962 17 16 0 1.558914 0.101965 -0.268827 18 8 0 0.569826 -0.889530 -1.217387 19 8 0 1.753931 1.492136 -0.649063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336093 0.000000 3 C 2.494609 1.483724 0.000000 4 C 3.010832 2.505011 1.333673 0.000000 5 H 2.670802 2.190522 3.462921 4.659154 0.000000 6 H 1.080112 2.133129 3.491340 4.089998 2.494346 7 C 2.498276 1.507853 2.488596 3.764743 1.103795 8 C 3.769395 2.495629 1.523991 2.502250 3.740639 9 H 4.090429 3.498564 2.131085 1.080995 5.585269 10 C 4.167113 2.868268 2.501440 3.646989 3.361716 11 C 3.646696 2.489722 2.865896 4.161693 2.183962 12 H 4.678408 3.484364 2.225077 2.697186 4.847732 13 H 5.163973 3.893724 3.367444 4.337649 4.320011 14 H 4.343681 3.359588 3.896325 5.164661 2.457907 15 H 1.080918 2.131414 2.786921 2.793400 3.751279 16 H 2.802698 2.806574 2.130174 1.082171 4.982877 17 S 3.600617 2.647548 3.019438 4.150523 2.502248 18 O 4.091422 2.899397 2.370164 3.326128 3.664964 19 O 3.417745 2.960317 3.540836 4.401205 2.948996 6 7 8 9 10 6 H 0.000000 7 C 2.776254 0.000000 8 C 4.621837 2.637128 0.000000 9 H 5.168771 4.612739 2.769630 0.000000 10 C 4.815077 2.405772 1.511000 4.019633 0.000000 11 C 4.027403 1.489257 2.407098 4.803429 1.342820 12 H 5.605864 3.744423 1.107753 2.508222 2.213115 13 H 5.820545 3.438969 2.243981 4.510813 1.079721 14 H 4.524060 2.222903 3.444206 5.815064 2.156551 15 H 1.801845 3.500385 4.254159 3.828707 4.863757 16 H 3.835071 4.258057 3.508905 1.804437 4.548892 17 S 3.944233 1.898071 2.691416 4.773817 3.041159 18 O 4.788709 2.674654 1.452832 3.620604 2.378634 19 O 3.604634 2.682336 3.713731 5.110112 4.326404 11 12 13 14 15 11 C 0.000000 12 H 3.373574 0.000000 13 H 2.161634 2.496039 0.000000 14 H 1.083605 4.337313 2.600298 0.000000 15 H 4.547148 4.996177 5.804784 5.293462 0.000000 16 H 4.863453 3.778979 5.284972 5.810270 2.211892 17 S 2.695904 3.586208 3.996451 3.490245 4.424210 18 O 2.849491 2.022771 3.153394 3.840844 4.676797 19 O 3.896968 4.551064 5.339080 4.663425 4.102719 16 17 18 19 16 H 0.000000 17 S 4.777885 0.000000 18 O 4.220285 1.691486 0.000000 19 O 4.757390 1.454368 2.719822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342573 1.1490198 0.9671902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8379413398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000610 0.000035 0.000463 Rot= 1.000000 -0.000042 -0.000076 -0.000034 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) = -0.301028827665E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000684236 -0.000666640 0.001928136 2 6 0.000603325 0.000788646 -0.000939932 3 6 0.000477882 0.000750676 -0.000989923 4 6 -0.001517220 -0.001052690 0.001155556 5 1 0.000025112 0.000090359 -0.000036311 6 1 -0.000040055 -0.000115922 0.000192616 7 6 0.000962822 0.000835416 -0.000817205 8 6 0.001217606 0.001098474 -0.001507129 9 1 -0.000152816 -0.000134817 0.000147868 10 6 -0.000864518 0.001597347 -0.000530534 11 6 -0.000796617 0.001225835 -0.000272788 12 1 0.000103719 0.000080640 -0.000119676 13 1 -0.000263142 0.000241001 0.000015461 14 1 -0.000239188 0.000154155 0.000011718 15 1 -0.000124291 -0.000105831 0.000362857 16 1 -0.000238648 -0.000187762 0.000182520 17 16 0.004169247 -0.003036095 0.005986498 18 8 0.001327861 0.000830104 -0.001665021 19 8 -0.003966843 -0.002392895 -0.003104712 ------------------------------------------------------------------- Cartesian Forces: Max 0.005986498 RMS 0.001483692 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008813237 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30356 NET REACTION COORDINATE UP TO THIS POINT = 4.26342 # 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 -1.179576 2.056989 1.027898 2 6 0 -0.804977 0.825550 0.670533 3 6 0 -1.453817 0.025839 -0.397668 4 6 0 -2.494805 0.415427 -1.134599 5 1 0 0.885658 0.722988 2.059978 6 1 0 -0.666943 2.644645 1.775274 7 6 0 0.417081 0.149194 1.241167 8 6 0 -0.708894 -1.275386 -0.672581 9 1 0 -2.911913 -0.174658 -1.938613 10 6 0 -0.432840 -2.012611 0.618174 11 6 0 0.160009 -1.279652 1.574246 12 1 0 -1.154059 -1.900188 -1.471917 13 1 0 -0.690024 -3.058797 0.689733 14 1 0 0.460826 -1.649304 2.547293 15 1 0 -2.019744 2.574737 0.587208 16 1 0 -3.004748 1.359274 -0.992873 17 16 0 1.567002 0.096100 -0.258272 18 8 0 0.576301 -0.886809 -1.222385 19 8 0 1.739791 1.483282 -0.662594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335843 0.000000 3 C 2.496601 1.483773 0.000000 4 C 3.016778 2.506436 1.333605 0.000000 5 H 2.666447 2.190736 3.463984 4.661271 0.000000 6 H 1.080140 2.132747 3.492705 4.096078 2.486844 7 C 2.496894 1.508810 2.490232 3.767523 1.104199 8 C 3.770662 2.495420 1.524360 2.502356 3.742055 9 H 4.096514 3.499606 2.130905 1.081026 5.587132 10 C 4.157780 2.862933 2.495919 3.635833 3.361657 11 C 3.636779 2.485914 2.863073 4.154416 2.184735 12 H 4.680702 3.484480 2.225634 2.696934 4.849307 13 H 5.150271 3.886095 3.358691 4.319219 4.319983 14 H 4.328521 3.354011 3.891627 5.153174 2.458807 15 H 1.080811 2.131257 2.790544 2.802307 3.746917 16 H 2.810974 2.809053 2.130190 1.082117 4.985983 17 S 3.611511 2.649729 3.024849 4.167517 2.496299 18 O 4.100345 2.902282 2.373703 3.336947 3.668932 19 O 3.421930 2.947148 3.520434 4.392597 2.952963 6 7 8 9 10 6 H 0.000000 7 C 2.772662 0.000000 8 C 4.621731 2.638121 0.000000 9 H 5.175066 4.614985 2.769066 0.000000 10 C 4.804552 2.404971 1.511872 4.007622 0.000000 11 C 4.015515 1.489506 2.408993 4.795612 1.342674 12 H 5.606874 3.745567 1.107920 2.507052 2.213883 13 H 5.805875 3.438164 2.244285 4.490351 1.079708 14 H 4.506204 2.223168 3.446107 5.802870 2.156880 15 H 1.801792 3.499862 4.257798 3.838608 4.854172 16 H 3.844496 4.261942 3.509269 1.804437 4.536497 17 S 3.952329 1.890359 2.689299 4.791402 3.035488 18 O 4.796122 2.677264 1.450863 3.631498 2.381901 19 O 3.617227 2.674633 3.688687 5.100523 4.310680 11 12 13 14 15 11 C 0.000000 12 H 3.375049 0.000000 13 H 2.161083 2.496084 0.000000 14 H 1.083492 4.338761 2.600319 0.000000 15 H 4.536726 5.001436 5.789247 5.276143 0.000000 16 H 4.854866 3.778707 5.263884 5.796079 2.223565 17 S 2.688949 3.586401 3.993277 3.484431 4.441084 18 O 2.854605 2.020729 3.158688 3.847754 4.690030 19 O 3.890112 4.525178 5.325719 4.663929 4.109425 16 17 18 19 16 H 0.000000 17 S 4.799599 0.000000 18 O 4.233377 1.696205 0.000000 19 O 4.757637 1.455200 2.698964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384798 1.1464702 0.9686576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9254078345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000662 0.000002 0.000486 Rot= 1.000000 -0.000090 -0.000065 -0.000054 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) = -0.308131932711E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737738 -0.000483243 0.001560542 2 6 0.000313513 0.000693818 -0.000490712 3 6 0.000392515 0.000773036 -0.000804360 4 6 -0.001229412 -0.000808506 0.001133365 5 1 -0.000005408 0.000047540 0.000000741 6 1 -0.000090013 -0.000102916 0.000188012 7 6 0.000386250 0.000547344 -0.000256695 8 6 0.001018562 0.001031124 -0.001165264 9 1 -0.000125965 -0.000102766 0.000139851 10 6 -0.000631043 0.001165695 -0.000610056 11 6 -0.000955542 0.000794241 -0.000117562 12 1 0.000098063 0.000094442 -0.000111658 13 1 -0.000160569 0.000153276 -0.000043499 14 1 -0.000213018 0.000084591 0.000007429 15 1 -0.000093088 -0.000059122 0.000232021 16 1 -0.000194038 -0.000164261 0.000174653 17 16 0.003304286 -0.001986573 0.003860687 18 8 0.001607521 0.000434492 -0.000731167 19 8 -0.002684876 -0.002112213 -0.002966330 ------------------------------------------------------------------- Cartesian Forces: Max 0.003860687 RMS 0.001112027 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009954343 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56748 # 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 -1.185247 2.054496 1.038488 2 6 0 -0.803045 0.829507 0.667858 3 6 0 -1.450239 0.030914 -0.402305 4 6 0 -2.503504 0.410416 -1.126886 5 1 0 0.884834 0.725792 2.060903 6 1 0 -0.675590 2.637410 1.791595 7 6 0 0.418780 0.152606 1.240003 8 6 0 -0.702070 -1.268269 -0.680319 9 1 0 -2.922449 -0.182547 -1.927848 10 6 0 -0.437051 -2.005302 0.613654 11 6 0 0.152840 -1.274857 1.573385 12 1 0 -1.145909 -1.891922 -1.481501 13 1 0 -0.701913 -3.049559 0.685219 14 1 0 0.443652 -1.644395 2.549418 15 1 0 -2.028587 2.571846 0.603590 16 1 0 -3.022072 1.348415 -0.978037 17 16 0 1.574879 0.091312 -0.249204 18 8 0 0.585283 -0.885586 -1.224863 19 8 0 1.728081 1.473732 -0.678752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335680 0.000000 3 C 2.498197 1.483867 0.000000 4 C 3.021531 2.507650 1.333570 0.000000 5 H 2.663836 2.190951 3.464508 4.662864 0.000000 6 H 1.080143 2.132497 3.493866 4.101013 2.482284 7 C 2.496137 1.509437 2.491027 3.769400 1.104367 8 C 3.772071 2.495685 1.524770 2.502513 3.742839 9 H 4.101388 3.500546 2.130786 1.081045 5.588436 10 C 4.149969 2.858852 2.490963 3.624280 3.361665 11 C 3.627834 2.482346 2.859763 4.145814 2.185426 12 H 4.682532 3.484750 2.225888 2.696215 4.850255 13 H 5.139046 3.880424 3.351420 4.301266 4.320133 14 H 4.314860 3.348838 3.886663 5.140350 2.459894 15 H 1.080745 2.131156 2.793322 2.809248 3.744288 16 H 2.817597 2.811106 2.130243 1.082086 4.988660 17 S 3.623608 2.653386 3.029592 4.183941 2.493054 18 O 4.111158 2.907128 2.379060 3.351094 3.671856 19 O 3.431279 2.938534 3.501409 4.386089 2.962463 6 7 8 9 10 6 H 0.000000 7 C 2.770587 0.000000 8 C 4.622271 2.638716 0.000000 9 H 5.180231 4.616429 2.768611 0.000000 10 C 4.795751 2.404439 1.512554 3.994856 0.000000 11 C 4.004965 1.489805 2.410414 4.786353 1.342611 12 H 5.607959 3.746322 1.108075 2.505450 2.214726 13 H 5.793650 3.437673 2.244480 4.469749 1.079697 14 H 4.490084 2.223600 3.447514 5.789089 2.157099 15 H 1.801737 3.499621 4.260816 3.846277 4.845965 16 H 3.852058 4.264871 3.509712 1.804414 4.523630 17 S 3.963847 1.886281 2.686785 4.808202 3.031201 18 O 4.806280 2.679763 1.449224 3.645908 2.383081 19 O 3.637911 2.672314 3.663905 5.092242 4.296719 11 12 13 14 15 11 C 0.000000 12 H 3.376366 0.000000 13 H 2.160789 2.496384 0.000000 14 H 1.083407 4.340079 2.600393 0.000000 15 H 4.527278 5.005192 5.776411 5.260694 0.000000 16 H 4.844726 3.777995 5.243256 5.780233 2.232788 17 S 2.685227 3.585312 3.990238 3.482045 4.457047 18 O 2.858099 2.018812 3.160390 3.852408 4.704189 19 O 3.886933 4.497983 5.312763 4.668357 4.118592 16 17 18 19 16 H 0.000000 17 S 4.821148 0.000000 18 O 4.250259 1.698688 0.000000 19 O 4.761221 1.455702 2.677799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423611 1.1432483 0.9695340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9748258701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000715 -0.000019 0.000493 Rot= 1.000000 -0.000126 -0.000054 -0.000066 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) = -0.313610978492E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000713611 -0.000363586 0.001228396 2 6 0.000147166 0.000582596 -0.000217370 3 6 0.000303052 0.000680395 -0.000609005 4 6 -0.000906445 -0.000590350 0.001063078 5 1 -0.000012775 0.000020450 0.000012981 6 1 -0.000105338 -0.000086228 0.000153664 7 6 0.000131181 0.000361132 -0.000075139 8 6 0.000806121 0.000845592 -0.000901265 9 1 -0.000094041 -0.000069861 0.000120182 10 6 -0.000507799 0.000803213 -0.000583921 11 6 -0.000922000 0.000506718 -0.000113478 12 1 0.000081303 0.000090849 -0.000095852 13 1 -0.000107688 0.000098368 -0.000060481 14 1 -0.000183935 0.000052449 -0.000004809 15 1 -0.000078412 -0.000039700 0.000154738 16 1 -0.000142254 -0.000144680 0.000162685 17 16 0.002372976 -0.001051642 0.002572531 18 8 0.001550623 0.000037657 -0.000201118 19 8 -0.001618124 -0.001733372 -0.002605818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605818 RMS 0.000826630 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012714356 at pt 36 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 = 0.30439 NET REACTION COORDINATE UP TO THIS POINT = 4.87187 # 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 -1.192245 2.052058 1.049337 2 6 0 -0.801771 0.833629 0.666271 3 6 0 -1.446299 0.036299 -0.406589 4 6 0 -2.512062 0.405774 -1.117894 5 1 0 0.883377 0.727225 2.062762 6 1 0 -0.687104 2.630253 1.809060 7 6 0 0.419370 0.155670 1.239485 8 6 0 -0.695223 -1.261003 -0.688135 9 1 0 -2.932892 -0.189386 -1.916245 10 6 0 -0.441757 -1.998826 0.608347 11 6 0 0.144449 -1.270766 1.572108 12 1 0 -1.137633 -1.882391 -1.492042 13 1 0 -0.712988 -3.041495 0.678774 14 1 0 0.425158 -1.640583 2.550911 15 1 0 -2.038062 2.568800 0.618620 16 1 0 -3.039522 1.337392 -0.960552 17 16 0 1.582153 0.087951 -0.241158 18 8 0 0.595940 -0.886307 -1.225266 19 8 0 1.719402 1.464003 -0.696742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335582 0.000000 3 C 2.499509 1.483974 0.000000 4 C 3.024741 2.508266 1.333535 0.000000 5 H 2.662784 2.191171 3.464457 4.663572 0.000000 6 H 1.080119 2.132364 3.494864 4.104369 2.480380 7 C 2.495946 1.509764 2.490890 3.770024 1.104429 8 C 3.773885 2.496647 1.525246 2.502746 3.743323 9 H 4.104704 3.501089 2.130717 1.081054 5.588970 10 C 4.143352 2.855830 2.486148 3.612225 3.361943 11 C 3.619557 2.478779 2.855545 4.135691 2.186029 12 H 4.684173 3.485381 2.225951 2.695318 4.850898 13 H 5.129453 3.876161 3.344933 4.283496 4.320539 14 H 4.301897 3.343493 3.880862 5.125911 2.460644 15 H 1.080716 2.131081 2.795496 2.814043 3.743227 16 H 2.821849 2.812092 2.130276 1.082073 4.990177 17 S 3.635984 2.657547 3.033407 4.199080 2.490985 18 O 4.123762 2.913707 2.385828 3.367592 3.673858 19 O 3.445618 2.934534 3.484851 4.382066 2.976011 6 7 8 9 10 6 H 0.000000 7 C 2.769885 0.000000 8 C 4.623626 2.639128 0.000000 9 H 5.183804 4.616856 2.768353 0.000000 10 C 4.788557 2.404522 1.513107 3.981631 0.000000 11 C 3.995694 1.490281 2.411191 4.775773 1.342589 12 H 5.609297 3.746891 1.108204 2.503831 2.215724 13 H 5.783333 3.437804 2.244752 4.449339 1.079669 14 H 4.475210 2.224049 3.448297 5.773902 2.157182 15 H 1.801670 3.499663 4.263591 3.851474 4.838543 16 H 3.856957 4.266212 3.510214 1.804375 4.510008 17 S 3.976961 1.883867 2.684382 4.823740 3.028614 18 O 4.818665 2.681770 1.447760 3.662760 2.382572 19 O 3.664758 2.674097 3.640899 5.085737 4.285446 11 12 13 14 15 11 C 0.000000 12 H 3.377400 0.000000 13 H 2.160724 2.497256 0.000000 14 H 1.083336 4.341227 2.600544 0.000000 15 H 4.518269 5.007871 5.764967 5.245961 0.000000 16 H 4.832652 3.777124 5.222528 5.762179 2.238989 17 S 2.683475 3.583880 3.988406 3.481683 4.472112 18 O 2.859537 2.017085 3.159668 3.854557 4.719708 19 O 3.886787 4.471410 5.301705 4.675550 4.131500 16 17 18 19 16 H 0.000000 17 S 4.841334 0.000000 18 O 4.269836 1.700077 0.000000 19 O 4.767912 1.455992 2.658093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3460237 1.1396142 0.9697925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9920237843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000764 -0.000033 0.000501 Rot= 1.000000 -0.000152 -0.000050 -0.000071 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) = -0.317758829902E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-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 -0.000627537 -0.000303079 0.000928414 2 6 0.000048242 0.000460839 -0.000077772 3 6 0.000197566 0.000534633 -0.000449091 4 6 -0.000611107 -0.000407529 0.000910725 5 1 -0.000013065 0.000006670 0.000013178 6 1 -0.000098095 -0.000071650 0.000112253 7 6 0.000026997 0.000244431 -0.000032995 8 6 0.000589178 0.000621812 -0.000667086 9 1 -0.000067008 -0.000042891 0.000095691 10 6 -0.000433238 0.000539163 -0.000479656 11 6 -0.000757068 0.000325640 -0.000136233 12 1 0.000063265 0.000076191 -0.000074510 13 1 -0.000079315 0.000066539 -0.000053884 14 1 -0.000143150 0.000035956 -0.000016104 15 1 -0.000065907 -0.000033562 0.000108310 16 1 -0.000089400 -0.000123291 0.000138195 17 16 0.001617086 -0.000396406 0.001677728 18 8 0.001283752 -0.000199682 0.000070865 19 8 -0.000841198 -0.001333786 -0.002068028 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068028 RMS 0.000596882 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017047579 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30462 NET REACTION COORDINATE UP TO THIS POINT = 5.17649 # 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 -1.200566 2.049249 1.060558 2 6 0 -0.801045 0.837716 0.665333 3 6 0 -1.442250 0.041683 -0.410628 4 6 0 -2.520357 0.401527 -1.108058 5 1 0 0.881625 0.727884 2.064872 6 1 0 -0.700786 2.622844 1.827224 7 6 0 0.419402 0.158636 1.238971 8 6 0 -0.688644 -1.253922 -0.695906 9 1 0 -2.943301 -0.195116 -1.904177 10 6 0 -0.447298 -1.992899 0.602763 11 6 0 0.135534 -1.267037 1.570225 12 1 0 -1.129481 -1.872324 -1.503107 13 1 0 -0.724595 -3.034013 0.671815 14 1 0 0.406507 -1.637232 2.551555 15 1 0 -2.048896 2.564895 0.633506 16 1 0 -3.056440 1.326545 -0.941187 17 16 0 1.588921 0.085897 -0.233990 18 8 0 0.607507 -0.888771 -1.223995 19 8 0 1.713846 1.454377 -0.715686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335526 0.000000 3 C 2.500623 1.484084 0.000000 4 C 3.026504 2.508229 1.333496 0.000000 5 H 2.662737 2.191381 3.464010 4.663419 0.000000 6 H 1.080079 2.132305 3.495732 4.106211 2.480196 7 C 2.496106 1.509868 2.490101 3.769579 1.104448 8 C 3.775998 2.498110 1.525745 2.503109 3.743687 9 H 4.106574 3.501197 2.130708 1.081050 5.588858 10 C 4.137143 2.853320 2.481213 3.599689 3.362508 11 C 3.611464 2.475075 2.850602 4.124447 2.186559 12 H 4.685740 3.486304 2.225928 2.694624 4.851402 13 H 5.120275 3.872490 3.338655 4.265635 4.321160 14 H 4.289043 3.337871 3.874427 5.110365 2.460970 15 H 1.080707 2.131031 2.797291 2.816999 3.743176 16 H 2.823748 2.811879 2.130251 1.082076 4.990304 17 S 3.648539 2.661945 3.036635 4.213049 2.489414 18 O 4.137664 2.921358 2.393493 3.385534 3.674963 19 O 3.464493 2.934649 3.471269 4.380746 2.991971 6 7 8 9 10 6 H 0.000000 7 C 2.770051 0.000000 8 C 4.625543 2.639476 0.000000 9 H 5.185858 4.616524 2.768477 0.000000 10 C 4.782118 2.405210 1.513564 3.968224 0.000000 11 C 3.987061 1.490924 2.411388 4.764421 1.342591 12 H 5.610831 3.747376 1.108301 2.502764 2.216889 13 H 5.773696 3.438518 2.245146 4.429190 1.079620 14 H 4.460829 2.224452 3.448519 5.757990 2.157144 15 H 1.801589 3.499881 4.266261 3.854537 4.831103 16 H 3.859223 4.265979 3.510758 1.804328 4.495566 17 S 3.990922 1.882201 2.682496 4.838339 3.027827 18 O 4.832495 2.683029 1.446450 3.681310 2.380914 19 O 3.696235 2.678659 3.620391 5.081571 4.276981 11 12 13 14 15 11 C 0.000000 12 H 3.378165 0.000000 13 H 2.160825 2.498747 0.000000 14 H 1.083272 4.342212 2.600733 0.000000 15 H 4.509200 5.009925 5.753522 5.231232 0.000000 16 H 4.818979 3.776464 5.201321 5.742405 2.242391 17 S 2.682901 3.582596 3.988318 3.482318 4.486835 18 O 2.858934 2.015541 3.157634 3.854266 4.736517 19 O 3.888773 4.446514 5.293090 4.684234 4.148710 16 17 18 19 16 H 0.000000 17 S 4.859908 0.000000 18 O 4.290933 1.700959 0.000000 19 O 4.777324 1.456151 2.640589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496606 1.1355916 0.9694577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9825445779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000807 -0.000042 0.000514 Rot= 1.000000 -0.000170 -0.000049 -0.000074 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) = -0.320726429331E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-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 -0.000495058 -0.000276221 0.000652344 2 6 -0.000012253 0.000344911 -0.000014875 3 6 0.000079889 0.000383334 -0.000324521 4 6 -0.000356953 -0.000261232 0.000681830 5 1 -0.000009742 0.000001920 0.000007072 6 1 -0.000079254 -0.000060150 0.000072114 7 6 -0.000001664 0.000164071 -0.000038130 8 6 0.000384020 0.000408704 -0.000441256 9 1 -0.000043231 -0.000023686 0.000068863 10 6 -0.000347490 0.000351738 -0.000332726 11 6 -0.000526630 0.000212501 -0.000127126 12 1 0.000046033 0.000056212 -0.000049201 13 1 -0.000058166 0.000047092 -0.000037595 14 1 -0.000097035 0.000026748 -0.000020960 15 1 -0.000051111 -0.000031854 0.000075621 16 1 -0.000042097 -0.000099733 0.000101034 17 16 0.001039066 -0.000031412 0.000976502 18 8 0.000901545 -0.000261452 0.000172008 19 8 -0.000329869 -0.000951492 -0.001420996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420996 RMS 0.000398994 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024209009 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48127 # 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 -1.210631 2.045483 1.072656 2 6 0 -0.800860 0.841654 0.664686 3 6 0 -1.438380 0.046997 -0.414629 4 6 0 -2.528373 0.397632 -1.098064 5 1 0 0.880002 0.728615 2.066424 6 1 0 -0.716791 2.614477 1.846505 7 6 0 0.419340 0.161835 1.237948 8 6 0 -0.682568 -1.247111 -0.703383 9 1 0 -2.953638 -0.200038 -1.892155 10 6 0 -0.453750 -1.987050 0.597468 11 6 0 0.126674 -1.263159 1.567879 12 1 0 -1.121623 -1.862299 -1.514093 13 1 0 -0.737423 -3.026442 0.665519 14 1 0 0.388606 -1.633553 2.551517 15 1 0 -2.062095 2.559287 0.649633 16 1 0 -3.072517 1.316084 -0.921253 17 16 0 1.595453 0.084720 -0.227825 18 8 0 0.619239 -0.892488 -1.221497 19 8 0 1.711603 1.444911 -0.734738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335499 0.000000 3 C 2.501566 1.484194 0.000000 4 C 3.027191 2.507737 1.333459 0.000000 5 H 2.663168 2.191562 3.463397 4.662677 0.000000 6 H 1.080034 2.132291 3.496479 4.106911 2.480844 7 C 2.496449 1.509857 2.489040 3.768496 1.104455 8 C 3.778140 2.499709 1.526219 2.503587 3.743922 9 H 4.107377 3.501001 2.130754 1.081036 5.588339 10 C 4.130375 2.850714 2.476123 3.586865 3.363266 11 C 3.602880 2.471096 2.845389 4.112755 2.187056 12 H 4.687212 3.487309 2.225885 2.694311 4.851746 13 H 5.110197 3.868615 3.332279 4.247588 4.321926 14 H 4.275500 3.331908 3.867836 5.094499 2.461021 15 H 1.080710 2.131010 2.798799 2.818619 3.743607 16 H 2.823883 2.810821 2.130177 1.082086 4.989363 17 S 3.661960 2.666803 3.039812 4.226248 2.487981 18 O 4.152498 2.929439 2.401554 3.403983 3.675105 19 O 3.488096 2.938499 3.461073 4.382487 3.008513 6 7 8 9 10 6 H 0.000000 7 C 2.770665 0.000000 8 C 4.627630 2.639715 0.000000 9 H 5.186767 4.615785 2.768988 0.000000 10 C 4.775283 2.406285 1.513962 3.954880 0.000000 11 C 3.978081 1.491682 2.411174 4.752934 1.342612 12 H 5.612399 3.747721 1.108366 2.502462 2.218177 13 H 5.763256 3.439605 2.245644 4.409292 1.079554 14 H 4.445752 2.224821 3.448352 5.742106 2.157042 15 H 1.801497 3.500201 4.268772 3.856087 4.822725 16 H 3.859501 4.264681 3.511309 1.804275 4.480530 17 S 4.006119 1.880872 2.681289 4.852351 3.028625 18 O 4.847310 2.683361 1.445303 3.700637 2.378656 19 O 3.731997 2.684720 3.602780 5.080349 4.271052 11 12 13 14 15 11 C 0.000000 12 H 3.378722 0.000000 13 H 2.161037 2.500709 0.000000 14 H 1.083211 4.343075 2.600975 0.000000 15 H 4.499442 5.011648 5.740677 5.215650 0.000000 16 H 4.804487 3.776184 5.179579 5.721876 2.243699 17 S 2.683028 3.581602 3.989949 3.483344 4.502341 18 O 2.856682 2.014137 3.155173 3.852013 4.754517 19 O 3.892003 4.424048 5.286912 4.693266 4.171225 16 17 18 19 16 H 0.000000 17 S 4.877197 0.000000 18 O 4.312424 1.701562 0.000000 19 O 4.789488 1.456219 2.625572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534927 1.1309899 0.9685728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9490983878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000854 -0.000050 0.000539 Rot= 1.000000 -0.000181 -0.000050 -0.000081 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) = -0.322591333584E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-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 -0.000324128 -0.000258310 0.000387522 2 6 -0.000053758 0.000254794 0.000019539 3 6 -0.000031892 0.000241873 -0.000214809 4 6 -0.000130471 -0.000142559 0.000404184 5 1 -0.000004440 0.000002464 -0.000000496 6 1 -0.000054597 -0.000050594 0.000033161 7 6 0.000000844 0.000104008 -0.000046841 8 6 0.000200655 0.000217070 -0.000224180 9 1 -0.000019709 -0.000010580 0.000040488 10 6 -0.000218997 0.000207013 -0.000174375 11 6 -0.000278346 0.000136731 -0.000079703 12 1 0.000028651 0.000033794 -0.000022384 13 1 -0.000034612 0.000033149 -0.000019566 14 1 -0.000051959 0.000021101 -0.000019642 15 1 -0.000031677 -0.000031207 0.000048255 16 1 -0.000002181 -0.000074211 0.000055678 17 16 0.000564965 0.000105265 0.000407853 18 8 0.000468738 -0.000193758 0.000147340 19 8 -0.000027087 -0.000596042 -0.000742023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742023 RMS 0.000220982 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039997151 at pt 73 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 = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78595 # 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 -1.224554 2.039420 1.087403 2 6 0 -0.801764 0.845314 0.664357 3 6 0 -1.435167 0.052210 -0.418665 4 6 0 -2.535251 0.394572 -1.089924 5 1 0 0.879421 0.731381 2.065806 6 1 0 -0.737417 2.603667 1.868881 7 6 0 0.419697 0.166199 1.235698 8 6 0 -0.677595 -1.240827 -0.709676 9 1 0 -2.962383 -0.203984 -1.882324 10 6 0 -0.460381 -1.980588 0.593690 11 6 0 0.119034 -1.257951 1.565679 12 1 0 -1.115031 -1.853562 -1.523167 13 1 0 -0.750600 -3.018084 0.661912 14 1 0 0.373324 -1.627722 2.551476 15 1 0 -2.081000 2.549708 0.670173 16 1 0 -3.086318 1.307157 -0.904414 17 16 0 1.601805 0.083510 -0.223455 18 8 0 0.629468 -0.896629 -1.218784 19 8 0 1.714585 1.435388 -0.752730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335518 0.000000 3 C 2.502320 1.484302 0.000000 4 C 3.027244 2.507120 1.333411 0.000000 5 H 2.663635 2.191671 3.462830 4.661766 0.000000 6 H 1.079993 2.132328 3.497093 4.106926 2.481612 7 C 2.496900 1.509833 2.488058 3.767279 1.104471 8 C 3.780037 2.501073 1.526613 2.503997 3.743955 9 H 4.107577 3.500698 2.130803 1.081022 5.587674 10 C 4.121672 2.847325 2.471303 3.575056 3.364070 11 C 3.592581 2.466571 2.840720 4.102230 2.187638 12 H 4.688537 3.488170 2.225843 2.694222 4.851855 13 H 5.097452 3.863737 3.326106 4.230854 4.322774 14 H 4.259655 3.325351 3.861937 5.080283 2.461175 15 H 1.080728 2.131065 2.800029 2.819379 3.744088 16 H 2.823068 2.809543 2.130057 1.082081 4.988067 17 S 3.678619 2.673144 3.043401 4.238250 2.486421 18 O 4.168486 2.937518 2.408984 3.420417 3.674428 19 O 3.519870 2.947598 3.456258 4.388406 3.022791 6 7 8 9 10 6 H 0.000000 7 C 2.771477 0.000000 8 C 4.629543 2.639745 0.000000 9 H 5.186995 4.614928 2.769549 0.000000 10 C 4.766367 2.407365 1.514329 3.942966 0.000000 11 C 3.967056 1.492478 2.410841 4.742858 1.342642 12 H 5.613865 3.747821 1.108405 2.502561 2.219412 13 H 5.749872 3.440710 2.246158 4.391387 1.079481 14 H 4.427678 2.225214 3.448077 5.728225 2.156966 15 H 1.801396 3.500631 4.271028 3.856799 4.812051 16 H 3.858684 4.263099 3.511708 1.804221 4.466445 17 S 4.025049 1.879720 2.680661 4.864803 3.029990 18 O 4.863550 2.682926 1.444326 3.717718 2.376510 19 O 3.774922 2.690989 3.589778 5.083065 4.267577 11 12 13 14 15 11 C 0.000000 12 H 3.379148 0.000000 13 H 2.161279 2.502697 0.000000 14 H 1.083139 4.343838 2.601300 0.000000 15 H 4.487800 5.013245 5.724538 5.197492 0.000000 16 H 4.791182 3.776105 5.159134 5.703141 2.243641 17 S 2.683120 3.580880 3.992189 3.483925 4.521477 18 O 2.853828 2.012870 3.153122 3.849023 4.774100 19 O 3.895495 4.406528 5.283158 4.701001 4.203907 16 17 18 19 16 H 0.000000 17 S 4.892803 0.000000 18 O 4.331578 1.701997 0.000000 19 O 4.805010 1.456168 2.613998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576521 1.1251616 0.9672068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8824224819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze_IRC.chk" B after Tr= -0.000900 -0.000047 0.000589 Rot= 1.000000 -0.000182 -0.000045 -0.000106 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) = -0.323430061914E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-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 -0.000103149 -0.000252211 0.000108020 2 6 -0.000095703 0.000227922 0.000067354 3 6 -0.000091353 0.000109237 -0.000090170 4 6 0.000051947 -0.000031548 0.000109907 5 1 0.000000433 0.000004404 -0.000004249 6 1 -0.000026056 -0.000043824 -0.000007641 7 6 0.000001036 0.000053568 -0.000031198 8 6 0.000048846 0.000050516 -0.000033017 9 1 0.000001694 -0.000000256 0.000010836 10 6 -0.000051473 0.000073113 -0.000034505 11 6 -0.000048974 0.000064912 -0.000012657 12 1 0.000009831 0.000010439 0.000000127 13 1 -0.000006568 0.000019027 -0.000004781 14 1 -0.000012026 0.000014228 -0.000013238 15 1 0.000000091 -0.000034450 0.000021608 16 1 0.000023577 -0.000040303 0.000010080 17 16 0.000145099 0.000099165 0.000004543 18 8 0.000065290 -0.000058591 0.000045409 19 8 0.000087458 -0.000265347 -0.000146428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265347 RMS 0.000080530 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104115136 at pt 149 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 = 0.30107 NET REACTION COORDINATE UP TO THIS POINT = 6.08702 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001279 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04188 -6.08702 2 -0.04179 -5.78595 3 -0.04161 -5.48127 4 -0.04131 -5.17649 5 -0.04090 -4.87187 6 -0.04035 -4.56748 7 -0.03964 -4.26342 8 -0.03871 -3.95986 9 -0.03745 -3.65650 10 -0.03574 -3.35266 11 -0.03346 -3.04850 12 -0.03054 -2.74440 13 -0.02692 -2.44008 14 -0.02262 -2.13538 15 -0.01785 -1.83043 16 -0.01299 -1.52539 17 -0.00847 -1.22030 18 -0.00470 -0.91521 19 -0.00199 -0.61013 20 -0.00046 -0.30508 21 0.00000 0.00000 22 -0.00036 0.30501 23 -0.00126 0.61001 24 -0.00246 0.91504 25 -0.00380 1.22008 26 -0.00518 1.52515 27 -0.00653 1.83023 28 -0.00783 2.13533 29 -0.00906 2.44044 30 -0.01020 2.74555 31 -0.01126 3.05067 32 -0.01224 3.35580 33 -0.01314 3.66092 34 -0.01396 3.96603 35 -0.01471 4.27115 36 -0.01540 4.57625 37 -0.01602 4.88135 38 -0.01659 5.18644 39 -0.01712 5.49153 40 -0.01759 5.79662 41 -0.01803 6.10170 42 -0.01843 6.40680 43 -0.01880 6.71189 44 -0.01913 7.01700 45 -0.01944 7.32211 46 -0.01972 7.62722 47 -0.01998 7.93234 48 -0.02022 8.23746 49 -0.02044 8.54257 50 -0.02064 8.84769 51 -0.02083 9.15280 52 -0.02100 9.45792 53 -0.02116 9.76303 54 -0.02131 10.06813 55 -0.02144 10.37324 56 -0.02157 10.67835 57 -0.02169 10.98346 58 -0.02180 11.28857 59 -0.02191 11.59368 60 -0.02200 11.89879 61 -0.02209 12.20390 62 -0.02218 12.50900 63 -0.02226 12.81411 64 -0.02233 13.11922 65 -0.02240 13.42433 66 -0.02246 13.72944 67 -0.02252 14.03454 68 -0.02258 14.33965 69 -0.02263 14.64476 70 -0.02268 14.94987 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224554 2.039420 1.087403 2 6 0 -0.801764 0.845314 0.664357 3 6 0 -1.435167 0.052210 -0.418665 4 6 0 -2.535251 0.394572 -1.089924 5 1 0 0.879421 0.731381 2.065806 6 1 0 -0.737417 2.603667 1.868881 7 6 0 0.419697 0.166199 1.235698 8 6 0 -0.677595 -1.240827 -0.709676 9 1 0 -2.962383 -0.203984 -1.882324 10 6 0 -0.460381 -1.980588 0.593690 11 6 0 0.119034 -1.257951 1.565679 12 1 0 -1.115031 -1.853562 -1.523167 13 1 0 -0.750600 -3.018084 0.661912 14 1 0 0.373324 -1.627722 2.551476 15 1 0 -2.081000 2.549708 0.670173 16 1 0 -3.086318 1.307157 -0.904414 17 16 0 1.601805 0.083510 -0.223455 18 8 0 0.629468 -0.896629 -1.218784 19 8 0 1.714585 1.435388 -0.752730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335518 0.000000 3 C 2.502320 1.484302 0.000000 4 C 3.027244 2.507120 1.333411 0.000000 5 H 2.663635 2.191671 3.462830 4.661766 0.000000 6 H 1.079993 2.132328 3.497093 4.106926 2.481612 7 C 2.496900 1.509833 2.488058 3.767279 1.104471 8 C 3.780037 2.501073 1.526613 2.503997 3.743955 9 H 4.107577 3.500698 2.130803 1.081022 5.587674 10 C 4.121672 2.847325 2.471303 3.575056 3.364070 11 C 3.592581 2.466571 2.840720 4.102230 2.187638 12 H 4.688537 3.488170 2.225843 2.694222 4.851855 13 H 5.097452 3.863737 3.326106 4.230854 4.322774 14 H 4.259655 3.325351 3.861937 5.080283 2.461175 15 H 1.080728 2.131065 2.800029 2.819379 3.744088 16 H 2.823068 2.809543 2.130057 1.082081 4.988067 17 S 3.678619 2.673144 3.043401 4.238250 2.486421 18 O 4.168486 2.937518 2.408984 3.420417 3.674428 19 O 3.519870 2.947598 3.456258 4.388406 3.022791 6 7 8 9 10 6 H 0.000000 7 C 2.771477 0.000000 8 C 4.629543 2.639745 0.000000 9 H 5.186995 4.614928 2.769549 0.000000 10 C 4.766367 2.407365 1.514329 3.942966 0.000000 11 C 3.967056 1.492478 2.410841 4.742858 1.342642 12 H 5.613865 3.747821 1.108405 2.502561 2.219412 13 H 5.749872 3.440710 2.246158 4.391387 1.079481 14 H 4.427678 2.225214 3.448077 5.728225 2.156966 15 H 1.801396 3.500631 4.271028 3.856799 4.812051 16 H 3.858684 4.263099 3.511708 1.804221 4.466445 17 S 4.025049 1.879720 2.680661 4.864803 3.029990 18 O 4.863550 2.682926 1.444326 3.717718 2.376510 19 O 3.774922 2.690989 3.589778 5.083065 4.267577 11 12 13 14 15 11 C 0.000000 12 H 3.379148 0.000000 13 H 2.161279 2.502697 0.000000 14 H 1.083139 4.343838 2.601300 0.000000 15 H 4.487800 5.013245 5.724538 5.197492 0.000000 16 H 4.791182 3.776105 5.159134 5.703141 2.243641 17 S 2.683120 3.580880 3.992189 3.483925 4.521477 18 O 2.853828 2.012870 3.153122 3.849023 4.774100 19 O 3.895495 4.406528 5.283158 4.701001 4.203907 16 17 18 19 16 H 0.000000 17 S 4.892803 0.000000 18 O 4.331578 1.701997 0.000000 19 O 4.805010 1.456168 2.613998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576521 1.1251616 0.9672068 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98366 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13610 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98366 1 1 C 1S 0.06570 -0.06144 -0.30824 -0.13084 0.34952 2 1PX 0.02370 -0.00668 -0.03336 0.02049 0.05711 3 1PY -0.04431 0.04103 0.11314 0.03330 -0.08805 4 1PZ -0.01493 0.01468 0.04230 0.04567 -0.01291 5 2 C 1S 0.20811 -0.17408 -0.39796 -0.10847 0.30672 6 1PX 0.05706 0.00961 0.03558 0.12673 0.03871 7 1PY -0.05954 0.06299 -0.04833 -0.05785 0.13875 8 1PZ -0.01904 0.02160 -0.01529 0.09777 0.10469 9 3 C 1S 0.17639 -0.24559 -0.24825 -0.37128 -0.21098 10 1PX 0.07221 -0.04679 0.05382 0.10253 0.08250 11 1PY -0.02128 0.04852 -0.10305 -0.04751 0.11921 12 1PZ 0.03064 -0.01586 -0.06193 0.08777 0.11282 13 4 C 1S 0.04764 -0.10522 -0.19958 -0.38179 -0.23703 14 1PX 0.03543 -0.05378 -0.05806 -0.10349 -0.05517 15 1PY -0.01054 0.02411 -0.00549 0.02694 0.06228 16 1PZ 0.01877 -0.03004 -0.06084 -0.05849 -0.01253 17 5 H 1S 0.08824 -0.03145 -0.09491 0.10493 0.10553 18 6 H 1S 0.02311 -0.01704 -0.10988 -0.03152 0.14801 19 7 C 1S 0.28140 -0.14103 -0.20693 0.26596 0.20109 20 1PX -0.00672 0.08517 0.08486 0.00794 -0.03490 21 1PY -0.02495 0.07439 -0.04824 -0.12073 0.10120 22 1PZ -0.09774 -0.00042 -0.00625 0.03994 -0.01329 23 8 C 1S 0.22306 -0.33491 0.13693 -0.14069 -0.26819 24 1PX 0.07199 -0.05149 0.18665 0.01749 0.13718 25 1PY 0.06149 -0.03601 -0.01640 -0.10769 0.03669 26 1PZ 0.04765 -0.05247 -0.07966 0.12197 -0.06966 27 9 H 1S 0.01486 -0.03807 -0.05942 -0.14490 -0.11210 28 10 C 1S 0.17454 -0.27817 0.00421 0.27863 -0.29859 29 1PX 0.02941 -0.02535 0.01370 0.07387 0.02046 30 1PY 0.08734 -0.09990 -0.01642 0.05699 -0.02776 31 1PZ -0.01294 0.02252 -0.06272 0.13592 0.02169 32 11 C 1S 0.19181 -0.24153 -0.09589 0.42687 -0.11565 33 1PX -0.00755 0.03722 0.01193 -0.01250 0.05851 34 1PY 0.04697 -0.00675 -0.05353 0.00245 0.11345 35 1PZ -0.08152 0.09094 -0.00663 -0.06168 0.06227 36 12 H 1S 0.05763 -0.11253 0.05399 -0.08255 -0.13249 37 13 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12674 38 14 H 1S 0.04954 -0.06917 -0.03800 0.16714 -0.03782 39 15 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 40 16 H 1S 0.01416 -0.03205 -0.08987 -0.14786 -0.06663 41 17 S 1S 0.52365 0.27503 0.07017 0.03552 0.07389 42 1PX -0.14591 0.07313 -0.05913 -0.00698 -0.10342 43 1PY 0.14700 0.26459 -0.11379 -0.00932 -0.13391 44 1PZ -0.05746 -0.10071 -0.10509 0.10327 0.01279 45 1D 0 -0.01491 -0.01652 -0.00268 0.00807 0.01246 46 1D+1 -0.00672 -0.00137 0.01886 -0.01451 0.00629 47 1D-1 -0.02276 -0.03451 0.01376 -0.00207 0.03077 48 1D+2 -0.03471 -0.05253 0.00172 0.00510 0.02155 49 1D-2 0.02230 0.00614 0.01639 -0.00256 0.00419 50 18 O 1S 0.30020 -0.21735 0.60764 -0.26350 0.34154 51 1PX -0.02975 0.13638 -0.06788 0.07483 0.08353 52 1PY 0.07599 0.05540 0.00759 -0.01339 0.05794 53 1PZ 0.12993 -0.07162 0.09981 -0.00236 0.04072 54 19 O 1S 0.39600 0.50358 -0.05789 -0.05224 -0.24435 55 1PX -0.04687 -0.01216 -0.00383 0.00165 -0.01695 56 1PY -0.21415 -0.20609 -0.00223 0.01266 0.04236 57 1PZ 0.08674 0.08150 -0.02623 0.01241 -0.01898 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 1 1 C 1S 0.35691 0.25823 -0.04412 0.22980 -0.22849 2 1PX 0.01480 -0.05393 -0.02754 0.00435 0.12365 3 1PY -0.03122 0.03607 -0.03864 0.14157 -0.20394 4 1PZ -0.00479 -0.01187 -0.06234 0.08151 -0.03246 5 2 C 1S 0.13953 -0.08591 0.09968 -0.23476 0.21488 6 1PX -0.07724 -0.15228 -0.08660 0.08629 0.15146 7 1PY 0.17374 0.18301 -0.04877 0.18631 -0.04742 8 1PZ 0.05916 0.02532 -0.15204 0.14707 0.08738 9 3 C 1S -0.13216 -0.09613 0.13743 -0.23198 -0.18931 10 1PX 0.14950 -0.19929 0.08673 -0.12408 -0.06405 11 1PY -0.07407 0.14206 0.03917 -0.11991 0.14889 12 1PZ 0.08705 -0.04980 0.13367 -0.17891 0.08560 13 4 C 1S -0.34432 0.26683 -0.15440 0.18247 0.19667 14 1PX -0.02462 -0.04861 0.06278 -0.11466 -0.18064 15 1PY 0.00828 0.05493 0.01108 -0.02236 0.10046 16 1PZ -0.01125 0.00303 0.07171 -0.10788 -0.06534 17 5 H 1S -0.10405 -0.11230 -0.21292 0.12256 0.08040 18 6 H 1S 0.15722 0.11117 -0.06634 0.18523 -0.15601 19 7 C 1S -0.25259 -0.25438 -0.25930 0.11553 0.14289 20 1PX -0.08586 0.01098 -0.00359 0.21810 -0.12412 21 1PY 0.08724 -0.10478 0.02869 0.07061 0.23463 22 1PZ -0.00021 0.06159 -0.23451 -0.01217 -0.05288 23 8 C 1S 0.29189 -0.27859 -0.07671 0.18796 -0.12187 24 1PX 0.03990 0.07785 -0.09428 -0.04824 0.12507 25 1PY -0.11832 -0.06822 0.01732 -0.18910 -0.20846 26 1PZ 0.01651 0.03654 0.23012 -0.01686 0.08417 27 9 H 1S -0.15035 0.11527 -0.12062 0.16474 0.13536 28 10 C 1S 0.24430 0.25830 0.20502 0.09707 0.25348 29 1PX -0.04884 0.08505 -0.04252 -0.04656 -0.06385 30 1PY -0.02929 -0.05343 -0.03453 -0.07019 -0.16354 31 1PZ -0.11688 0.22119 -0.02379 -0.17787 -0.08642 32 11 C 1S -0.12274 0.29726 -0.19206 -0.15757 -0.23565 33 1PX -0.08468 -0.05218 -0.09294 0.05512 -0.09958 34 1PY -0.13001 -0.21701 -0.15016 0.02838 -0.02032 35 1PZ -0.05903 -0.00131 -0.15578 -0.04992 -0.15700 36 12 H 1S 0.14462 -0.12889 -0.11377 0.16720 -0.05045 37 13 H 1S 0.13020 0.14227 0.11794 0.08611 0.22393 38 14 H 1S -0.07065 0.16940 -0.15580 -0.09618 -0.21028 39 15 H 1S 0.14635 0.15922 -0.00999 0.13137 -0.21014 40 16 H 1S -0.14335 0.16642 -0.07917 0.10403 0.18410 41 17 S 1S -0.21734 -0.00731 0.33795 0.32132 -0.14077 42 1PX 0.09801 0.03790 -0.07826 -0.03390 -0.01793 43 1PY 0.12315 -0.05643 -0.13384 -0.03896 0.03156 44 1PZ -0.06542 -0.14833 -0.07661 0.14291 0.01893 45 1D 0 -0.01979 -0.00396 0.00232 0.01194 -0.00226 46 1D+1 0.00133 0.02277 0.01972 -0.01373 -0.00832 47 1D-1 -0.02455 0.00553 0.02791 0.00942 0.00908 48 1D+2 -0.02000 -0.01599 0.01249 0.00900 -0.00123 49 1D-2 -0.00582 0.01436 0.01090 -0.00326 -0.00774 50 18 O 1S -0.03297 0.24655 -0.16074 -0.17593 0.11018 51 1PX -0.18140 0.17120 0.27499 0.00606 0.03986 52 1PY -0.12196 0.03554 0.18552 -0.02292 -0.10578 53 1PZ -0.03170 -0.01271 0.13987 0.08208 -0.03406 54 19 O 1S 0.26462 0.07049 -0.32554 -0.28458 0.10182 55 1PX 0.01837 0.01456 -0.03384 -0.01688 -0.00607 56 1PY 0.00584 -0.01735 -0.10575 -0.08463 0.07541 57 1PZ -0.00460 -0.03636 0.00233 0.07509 -0.00583 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 1 1 C 1S 0.06501 0.07402 0.03143 0.03945 0.00610 2 1PX -0.11505 0.06369 -0.19437 0.12086 -0.17356 3 1PY 0.13289 0.14344 0.21192 0.19789 0.22896 4 1PZ -0.00897 0.19927 -0.02803 0.13747 -0.05590 5 2 C 1S -0.06084 -0.09495 -0.17937 -0.07955 -0.00305 6 1PX -0.01745 0.13483 -0.11972 0.22252 0.05438 7 1PY -0.07634 -0.08515 -0.08144 -0.02470 -0.18646 8 1PZ -0.05731 0.17527 -0.15277 -0.02349 -0.18156 9 3 C 1S -0.13295 0.04533 0.16885 0.09428 -0.01327 10 1PX 0.08947 -0.02585 -0.15061 0.05412 0.31132 11 1PY 0.03758 -0.26682 0.16645 -0.05263 -0.02578 12 1PZ 0.09699 -0.07268 0.03887 -0.18259 0.14092 13 4 C 1S 0.10178 0.00688 -0.07303 0.00691 0.00781 14 1PX -0.21899 0.00976 0.23716 0.13460 -0.27345 15 1PY 0.15144 -0.19220 0.08884 -0.11978 0.20901 16 1PZ -0.07770 -0.06636 0.28250 -0.06617 -0.13170 17 5 H 1S -0.19357 0.05856 0.21348 0.02081 0.03604 18 6 H 1S 0.03660 0.19339 0.02676 0.18968 0.00922 19 7 C 1S -0.03930 0.09300 0.18188 0.02273 0.02711 20 1PX -0.06247 -0.18004 0.26703 0.05883 0.00924 21 1PY -0.22526 0.01336 -0.04426 0.23449 0.07104 22 1PZ -0.17718 0.11304 0.13352 -0.18782 -0.01232 23 8 C 1S -0.00311 -0.00701 -0.10556 -0.15526 0.04805 24 1PX 0.23279 -0.25238 0.08748 0.12646 -0.04896 25 1PY 0.05702 0.07973 -0.08433 0.33815 0.12659 26 1PZ 0.18522 0.22093 0.13646 -0.06098 0.01081 27 9 H 1S 0.08719 0.09501 -0.26887 0.03718 0.07061 28 10 C 1S -0.07353 0.04208 0.12472 0.08088 -0.01294 29 1PX 0.13849 -0.11896 -0.03872 0.09727 -0.15816 30 1PY 0.35317 0.09857 -0.13213 -0.08750 -0.28918 31 1PZ -0.08223 -0.05371 -0.14449 0.29877 -0.04585 32 11 C 1S -0.00904 -0.06905 -0.12735 -0.07231 -0.03176 33 1PX -0.01884 -0.10321 0.08444 -0.11438 0.07380 34 1PY 0.14573 0.15048 0.13633 -0.25541 -0.03190 35 1PZ -0.29468 -0.09482 -0.10435 -0.16177 0.32135 36 12 H 1S -0.17243 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0.14838 0.18335 0.18890 0.20156 0.20272 1 1 C 1S -0.08028 0.03323 0.02590 -0.01314 -0.12733 2 1PX -0.01412 -0.00731 0.05758 -0.00461 -0.16378 3 1PY 0.04590 -0.05336 -0.10414 0.03526 0.26734 4 1PZ -0.01592 -0.03666 -0.02672 0.02589 0.04101 5 2 C 1S 0.41379 -0.02649 -0.04264 0.00285 0.19244 6 1PX -0.01134 -0.03295 0.07180 -0.00713 -0.15902 7 1PY -0.29932 -0.04544 -0.10141 0.05276 0.23145 8 1PZ -0.13016 -0.07576 0.01596 0.01152 0.00023 9 3 C 1S -0.33799 -0.03049 -0.16501 -0.12758 -0.29873 10 1PX -0.17956 -0.01638 0.12666 0.17232 0.26962 11 1PY -0.06713 -0.05668 -0.01991 -0.02568 -0.14049 12 1PZ -0.25329 -0.05318 0.06937 0.11502 0.14285 13 4 C 1S 0.06948 -0.00990 0.09768 0.08899 0.16813 14 1PX 0.01263 0.00467 0.17425 0.18999 0.36017 15 1PY -0.05578 -0.02090 -0.05156 -0.05189 -0.17852 16 1PZ -0.00600 -0.01011 0.11511 0.12406 0.16407 17 5 H 1S -0.05965 -0.09798 0.52348 0.03971 -0.23333 18 6 H 1S 0.09319 0.04437 0.00411 -0.02572 0.02847 19 7 C 1S -0.26876 0.11103 -0.34017 -0.00772 0.14235 20 1PX 0.28974 -0.03985 -0.06946 -0.02495 0.02543 21 1PY 0.17082 -0.05877 -0.12597 -0.05444 0.08430 22 1PZ 0.07141 0.06391 -0.23833 -0.01423 0.13771 23 8 C 1S 0.18941 -0.29241 -0.11718 0.14637 -0.06793 24 1PX -0.07934 0.07806 0.04478 -0.13425 0.01899 25 1PY 0.03686 0.18931 0.10924 -0.15903 0.08619 26 1PZ 0.12409 0.17113 0.22023 -0.15476 0.04347 27 9 H 1S -0.12444 -0.03242 0.03644 0.07133 0.01050 28 10 C 1S -0.03744 0.31085 -0.24267 0.09697 -0.02856 29 1PX 0.11217 0.16440 -0.01539 0.11674 -0.07711 30 1PY 0.02430 0.28466 -0.01364 0.12043 -0.13871 31 1PZ 0.18933 0.21042 -0.07989 0.20402 -0.11291 32 11 C 1S 0.11858 -0.40213 0.05784 -0.38203 0.07515 33 1PX 0.06977 0.15152 -0.08668 0.00884 -0.06563 34 1PY 0.31297 0.12922 0.04652 0.19911 -0.08232 35 1PZ 0.07770 0.26273 -0.22797 -0.14282 -0.11755 36 12 H 1S -0.08736 0.47672 0.29824 -0.31871 0.11923 37 13 H 1S 0.10922 0.03774 0.18648 0.05064 -0.11546 38 14 H 1S -0.10504 0.10038 0.17544 0.44877 0.03293 39 15 H 1S 0.03485 -0.03151 0.06890 -0.00249 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21 1PY -0.04788 0.05639 0.17998 -0.02471 -0.02616 22 1PZ 0.01569 0.16742 0.19298 0.01125 0.05393 23 8 C 1S -0.06327 0.06686 -0.06104 0.08714 -0.01840 24 1PX 0.09485 0.04172 0.00572 -0.03456 -0.03809 25 1PY 0.00012 -0.04180 0.06636 -0.10234 -0.01590 26 1PZ 0.15374 0.06167 0.13355 -0.17879 0.03638 27 9 H 1S -0.16370 -0.05933 0.04351 0.04281 -0.26402 28 10 C 1S -0.12612 -0.16117 -0.17713 -0.13000 -0.27925 29 1PX -0.01680 -0.02147 -0.05010 0.08502 0.07147 30 1PY -0.02965 -0.06723 -0.05285 0.32554 0.30622 31 1PZ -0.00537 0.02488 -0.11192 -0.00411 -0.07417 32 11 C 1S -0.02082 -0.17514 0.12370 -0.01258 0.00976 33 1PX -0.06636 -0.13033 -0.06923 0.04540 -0.04246 34 1PY 0.00689 0.04953 -0.07742 -0.05807 -0.17649 35 1PZ -0.16285 -0.40959 -0.15139 0.12184 0.03407 36 12 H 1S 0.16909 -0.00798 0.14631 -0.21693 0.00798 37 13 H 1S 0.06237 0.05402 0.07944 0.39658 0.48072 38 14 H 1S 0.15604 0.49209 0.02510 -0.11332 -0.07353 39 15 H 1S 0.00031 0.02881 0.00527 0.01797 0.04215 40 16 H 1S 0.01453 -0.06541 -0.03207 0.02051 0.27507 41 17 S 1S 0.02237 -0.02354 0.03582 -0.02047 0.00584 42 1PX 0.03205 -0.03927 0.03478 0.01794 -0.00497 43 1PY -0.00724 0.01700 -0.02538 0.00877 -0.00159 44 1PZ -0.00823 0.00097 -0.00919 0.02532 -0.01958 45 1D 0 0.23154 0.08679 0.13640 0.50020 -0.32431 46 1D+1 -0.26762 0.18235 -0.30645 -0.20602 0.14147 47 1D-1 -0.08882 -0.12487 0.06606 -0.39824 0.23253 48 1D+2 -0.01516 0.07801 -0.12777 0.21667 -0.09562 49 1D-2 0.38355 -0.45025 0.43694 -0.09858 -0.02083 50 18 O 1S -0.00328 0.00306 0.00033 0.01265 -0.00092 51 1PX -0.02198 0.04701 -0.05849 0.08802 -0.05276 52 1PY 0.01350 0.01907 -0.01016 0.05070 -0.01913 53 1PZ -0.02395 0.03209 -0.03232 0.08297 -0.03651 54 19 O 1S -0.00720 0.00726 -0.00726 0.00949 -0.00352 55 1PX -0.09391 0.10239 -0.10426 -0.00373 0.01331 56 1PY 0.04836 -0.02561 0.04277 0.01445 -0.01761 57 1PZ 0.02924 0.04563 -0.00949 0.13374 -0.07277 51 52 53 54 55 V V V V V Eigenvalues -- 0.21356 0.22128 0.22396 0.22813 0.23213 1 1 C 1S -0.00018 -0.18547 -0.23388 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0.08461 0.01234 22 1PZ 0.03741 0.02589 -0.03124 0.03483 -0.09687 23 8 C 1S -0.09272 -0.01511 0.03757 0.01979 -0.07631 24 1PX 0.03153 0.03224 -0.00632 0.02428 -0.07028 25 1PY -0.07982 0.00603 -0.00033 0.02439 0.03340 26 1PZ 0.02495 0.04337 0.00748 -0.00235 0.08122 27 9 H 1S 0.31622 0.53065 0.11953 0.02066 0.02941 28 10 C 1S -0.16834 -0.04711 0.00819 -0.00714 -0.00100 29 1PX 0.03821 -0.00213 0.00564 -0.01406 0.00985 30 1PY 0.19266 0.01993 -0.01676 -0.02820 -0.00028 31 1PZ -0.04588 -0.00952 0.02486 -0.01697 -0.01471 32 11 C 1S -0.00303 0.00044 -0.01580 0.03759 0.01630 33 1PX -0.03428 -0.01279 -0.00485 -0.01483 -0.00267 34 1PY -0.08526 -0.03943 0.02894 -0.00341 -0.01378 35 1PZ 0.00037 -0.01414 -0.01085 -0.00811 0.03156 36 12 H 1S 0.03892 0.02698 -0.02760 -0.00074 0.07007 37 13 H 1S 0.29063 0.04799 -0.01798 -0.01873 0.00151 38 14 H 1S -0.01644 0.00261 0.02524 -0.01507 -0.03321 39 15 H 1S -0.31264 0.38647 -0.14691 0.02612 -0.08290 40 16 H 1S -0.38562 0.21286 0.38661 0.00723 0.05326 41 17 S 1S 0.00429 0.00025 -0.00010 -0.00530 0.01860 42 1PX -0.00678 0.00207 -0.00715 -0.00773 -0.01073 43 1PY -0.00116 0.00038 -0.00019 -0.02979 -0.04471 44 1PZ -0.01793 -0.00017 -0.01010 -0.03777 -0.11287 45 1D 0 -0.14954 -0.02489 0.03635 -0.35044 0.51221 46 1D+1 0.10627 -0.02523 0.10018 0.32758 0.69621 47 1D-1 0.09774 0.06009 -0.02588 -0.47071 -0.01316 48 1D+2 -0.04524 -0.04323 -0.00143 0.57827 -0.25218 49 1D-2 0.00507 -0.03887 0.02226 0.39048 0.19855 50 18 O 1S -0.00280 -0.00187 -0.00292 -0.01488 -0.01353 51 1PX -0.04263 -0.00295 -0.00254 0.04779 -0.13663 52 1PY -0.00617 0.00628 -0.01070 -0.04731 -0.11557 53 1PZ -0.01872 -0.00421 -0.00818 -0.05654 -0.02972 54 19 O 1S -0.00290 0.00006 -0.00130 0.00516 -0.00492 55 1PX 0.00748 0.00453 0.00592 -0.05558 0.02319 56 1PY -0.00417 -0.00471 0.00368 0.01489 0.02979 57 1PZ -0.03291 -0.01081 0.00449 0.05894 0.03974 56 57 V V Eigenvalues -- 0.23523 0.26752 1 1 C 1S 0.50833 -0.00101 2 1PX -0.10415 -0.00291 3 1PY 0.17138 0.00111 4 1PZ 0.00813 -0.00128 5 2 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.00906 32 11 C 1S 0.00000 1.10952 33 1PX 0.00000 0.00000 0.98879 34 1PY 0.00000 0.00000 0.00000 0.95485 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.04237 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85104 37 13 H 1S 0.00000 0.83579 38 14 H 1S 0.00000 0.00000 0.85036 39 15 H 1S 0.00000 0.00000 0.00000 0.83733 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83925 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.85390 42 1PX 0.00000 0.99794 43 1PY 0.00000 0.00000 0.80254 44 1PZ 0.00000 0.00000 0.00000 0.80451 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04955 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.05346 47 1D-1 0.00000 0.07310 48 1D+2 0.00000 0.00000 0.07027 49 1D-2 0.00000 0.00000 0.00000 0.11760 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88040 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.36710 52 1PY 0.00000 1.71265 53 1PZ 0.00000 0.00000 1.61229 54 19 O 1S 0.00000 0.00000 0.00000 1.88315 55 1PX 0.00000 0.00000 0.00000 0.00000 1.71646 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.39320 57 1PZ 0.00000 1.66003 Gross orbital populations: 1 1 1 C 1S 1.12049 2 1PX 1.10763 3 1PY 1.03564 4 1PZ 1.09418 5 2 C 1S 1.08589 6 1PX 0.93099 7 1PY 0.95030 8 1PZ 0.94754 9 3 C 1S 1.10897 10 1PX 0.97992 11 1PY 0.97831 12 1PZ 0.97857 13 4 C 1S 1.12109 14 1PX 1.02869 15 1PY 1.11186 16 1PZ 1.05137 17 5 H 1S 0.82106 18 6 H 1S 0.83919 19 7 C 1S 1.13416 20 1PX 1.09517 21 1PY 1.04215 22 1PZ 1.14226 23 8 C 1S 1.10024 24 1PX 0.80922 25 1PY 0.95995 26 1PZ 0.97415 27 9 H 1S 0.84309 28 10 C 1S 1.12905 29 1PX 1.03663 30 1PY 1.07575 31 1PZ 1.00906 32 11 C 1S 1.10952 33 1PX 0.98879 34 1PY 0.95485 35 1PZ 1.04237 36 12 H 1S 0.85104 37 13 H 1S 0.83579 38 14 H 1S 0.85036 39 15 H 1S 0.83733 40 16 H 1S 0.83925 41 17 S 1S 1.85390 42 1PX 0.99794 43 1PY 0.80254 44 1PZ 0.80451 45 1D 0 0.04955 46 1D+1 0.05346 47 1D-1 0.07310 48 1D+2 0.07027 49 1D-2 0.11760 50 18 O 1S 1.88040 51 1PX 1.36710 52 1PY 1.71265 53 1PZ 1.61229 54 19 O 1S 1.88315 55 1PX 1.71646 56 1PY 1.39320 57 1PZ 1.66003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.357938 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.914711 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.045767 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.313012 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.821063 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839194 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.413737 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.843553 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843089 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.250491 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.095523 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851041 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835788 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850358 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837329 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839248 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822885 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572438 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652836 Mulliken charges: 1 1 C -0.357938 2 C 0.085289 3 C -0.045767 4 C -0.313012 5 H 0.178937 6 H 0.160806 7 C -0.413737 8 C 0.156447 9 H 0.156911 10 C -0.250491 11 C -0.095523 12 H 0.148959 13 H 0.164212 14 H 0.149642 15 H 0.162671 16 H 0.160752 17 S 1.177115 18 O -0.572438 19 O -0.652836 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034461 2 C 0.085289 3 C -0.045767 4 C 0.004652 7 C -0.234800 8 C 0.305406 10 C -0.086279 11 C 0.054118 17 S 1.177115 18 O -0.572438 19 O -0.652836 APT charges: 1 1 C -0.357938 2 C 0.085289 3 C -0.045767 4 C -0.313012 5 H 0.178937 6 H 0.160806 7 C -0.413737 8 C 0.156447 9 H 0.156911 10 C -0.250491 11 C -0.095523 12 H 0.148959 13 H 0.164212 14 H 0.149642 15 H 0.162671 16 H 0.160752 17 S 1.177115 18 O -0.572438 19 O -0.652836 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.034461 2 C 0.085289 3 C -0.045767 4 C 0.004652 7 C -0.234800 8 C 0.305406 10 C -0.086279 11 C 0.054118 17 S 1.177115 18 O -0.572438 19 O -0.652836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1065 Y= -1.5585 Z= 3.1228 Tot= 3.6613 N-N= 3.528824224819D+02 E-N=-6.338395826063D+02 KE=-3.453724843195D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.999076 2 O -1.112492 -0.981188 3 O -1.038664 -0.956226 4 O -1.011925 -1.000541 5 O -0.983655 -0.946555 6 O -0.902933 -0.878585 7 O -0.865635 -0.847374 8 O -0.798892 -0.727832 9 O -0.781768 -0.749978 10 O -0.711253 -0.715707 11 O -0.645825 -0.621753 12 O -0.637420 -0.551204 13 O -0.612839 -0.594908 14 O -0.597571 -0.545196 15 O -0.556856 -0.514594 16 O -0.547885 -0.456043 17 O -0.527909 -0.491695 18 O -0.518986 -0.510549 19 O -0.504748 -0.471616 20 O -0.494079 -0.420163 21 O -0.472680 -0.400286 22 O -0.466961 -0.399073 23 O -0.452832 -0.421818 24 O -0.433211 -0.421772 25 O -0.409318 -0.345895 26 O -0.397337 -0.289717 27 O -0.387828 -0.366199 28 O -0.359942 -0.363841 29 O -0.321811 -0.279241 30 V -0.009071 -0.213047 31 V -0.001551 -0.249587 32 V 0.017742 -0.190475 33 V 0.034634 -0.195784 34 V 0.041524 -0.142044 35 V 0.063436 -0.236782 36 V 0.113918 -0.216595 37 V 0.116393 -0.147277 38 V 0.127109 -0.230149 39 V 0.135546 -0.201906 40 V 0.136105 -0.215294 41 V 0.148376 -0.241373 42 V 0.183347 -0.238105 43 V 0.188897 -0.256782 44 V 0.201563 -0.211826 45 V 0.202718 -0.185707 46 V 0.203932 -0.171146 47 V 0.204266 -0.195830 48 V 0.206966 -0.171009 49 V 0.209754 -0.162854 50 V 0.211859 -0.216268 51 V 0.213562 -0.224544 52 V 0.221276 -0.246528 53 V 0.223958 -0.241741 54 V 0.228130 -0.129269 55 V 0.232126 -0.121850 56 V 0.235229 -0.247620 57 V 0.267516 -0.036189 Total kinetic energy from orbitals=-3.453724843195D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.985 8.770 86.532 12.505 11.314 66.952 This type of calculation cannot be archived. Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 4 minutes 22.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 19:11:32 2017.