Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4596. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels al der\exo\TS_IRC_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity gf print integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=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=1,131=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=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.39473 -2.05571 0.57747 C -0.90393 -1.39158 -0.53596 C 0.2702 0.09748 1.45667 C 0.21695 -1.28273 1.58568 H -0.33111 -3.13803 0.60071 H 0.74709 -1.78368 2.39625 C -1.41972 -0.00382 -0.39001 C -0.77594 0.80061 0.68216 H 0.82102 0.6992 2.18026 H -1.19612 -1.94109 -1.4329 C -1.11641 2.0684 0.95797 H -0.64654 2.65281 1.73526 H -1.87935 2.61355 0.42293 C -2.40532 0.44633 -1.17837 H -2.86126 -0.14466 -1.95978 H -2.82494 1.43999 -1.09878 O 0.79462 -0.81535 -1.2149 S 1.61992 0.12274 -0.43756 O 1.88362 1.51089 -0.63217 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394734 -2.055709 0.577469 2 6 0 -0.903933 -1.391578 -0.535962 3 6 0 0.270196 0.097475 1.456667 4 6 0 0.216954 -1.282734 1.585678 5 1 0 -0.331110 -3.138030 0.600708 6 1 0 0.747094 -1.783684 2.396248 7 6 0 -1.419723 -0.003818 -0.390008 8 6 0 -0.775940 0.800607 0.682158 9 1 0 0.821018 0.699196 2.180262 10 1 0 -1.196121 -1.941087 -1.432904 11 6 0 -1.116408 2.068400 0.957974 12 1 0 -0.646542 2.652808 1.735258 13 1 0 -1.879348 2.613553 0.422933 14 6 0 -2.405321 0.446329 -1.178373 15 1 0 -2.861256 -0.144662 -1.959781 16 1 0 -2.824941 1.439988 -1.098780 17 8 0 0.794624 -0.815353 -1.214900 18 16 0 1.619919 0.122738 -0.437564 19 8 0 1.883620 1.510887 -0.632169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392868 0.000000 3 C 2.418951 2.750714 0.000000 4 C 1.410013 2.401997 1.387247 0.000000 5 H 1.084438 2.161074 3.400401 2.170867 0.000000 6 H 2.164654 3.387845 2.156155 1.090423 2.494141 7 C 2.489351 1.487689 2.505253 2.866648 3.462641 8 C 2.883543 2.511150 1.479412 2.478406 3.964514 9 H 3.411231 3.837273 1.090442 2.155567 4.306587 10 H 2.167247 1.091714 3.828243 3.397359 2.513264 11 C 4.204031 3.774710 2.460876 3.660870 5.277428 12 H 4.855308 4.645616 2.729056 4.031934 5.909357 13 H 4.902037 4.232256 3.466957 4.574660 5.958972 14 C 3.658638 2.458609 3.771409 4.184013 4.507229 15 H 4.021625 2.722714 4.640769 4.831238 4.681666 16 H 4.575545 3.467680 4.232319 4.885965 5.483220 17 O 2.483071 1.917834 2.871507 2.897479 3.155715 18 S 3.136041 2.944939 2.326048 2.834990 3.939179 19 O 4.401673 4.025421 2.994012 3.937123 5.295040 6 7 8 9 10 6 H 0.000000 7 C 3.953004 0.000000 8 C 3.454895 1.486975 0.000000 9 H 2.493353 3.481585 2.192002 0.000000 10 H 4.296890 2.211479 3.488112 4.908657 0.000000 11 C 4.514402 2.490611 1.341377 2.668769 4.668901 12 H 4.696977 3.488872 2.134575 2.483618 5.607420 13 H 5.488885 2.778985 2.138102 3.747659 4.965448 14 C 5.261995 1.339983 2.498394 4.664079 2.688253 15 H 5.889106 2.135894 3.495986 5.604569 2.505477 16 H 5.946992 2.135783 2.789078 4.959224 3.767806 17 O 3.739026 2.498473 2.945645 3.717752 2.297361 18 S 3.525161 3.042647 2.730096 2.797063 3.630449 19 O 4.617055 3.642121 3.050445 3.114118 4.694902 11 12 13 14 15 11 C 0.000000 12 H 1.080036 0.000000 13 H 1.079601 1.800985 0.000000 14 C 2.975969 4.055995 2.745485 0.000000 15 H 4.056530 5.136546 3.774814 1.080623 0.000000 16 H 2.746675 3.774669 2.141731 1.081561 1.803817 17 O 4.085273 4.775828 4.646506 3.439887 3.790796 18 S 3.636016 4.032277 4.380580 4.105614 4.740209 19 O 3.440864 3.648344 4.060670 4.452711 5.197811 16 17 18 19 16 H 0.000000 17 O 4.266298 0.000000 18 S 4.682855 1.471522 0.000000 19 O 4.732156 2.633796 1.426312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954834 1.1016401 0.9364582 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.745939155338 -3.884727018908 1.091258260231 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 -1.708185812478 -2.629701312549 -1.012821397634 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 0.510596442201 0.184201054803 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 C4 Shell 4 SP 6 bf 13 - 16 0.409983643434 -2.424015961341 2.996497154942 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 -0.625707219860 -5.930017296779 1.135173605833 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 1.411803055522 -3.370674267610 4.528252466475 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 -2.682887654559 -0.007214974375 -0.737008309634 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 -1.466314095551 1.512927970071 1.289091799357 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 1.551499170170 1.321288953209 4.120098077938 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.260341111793 -3.668122830105 -2.707796134716 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 C11 Shell 11 SP 6 bf 29 - 32 -2.109705372563 3.908709533261 1.810308502425 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 33 - 33 -1.221787313408 5.013080603128 3.279162389899 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 34 - 34 -3.551453028386 4.938899403782 0.799227542560 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -4.545397951679 0.843439575165 -2.226802252387 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.406990236076 -0.273371561836 -3.703449370433 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 -5.338364831560 2.721182954642 -2.076393280292 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 1.501621738618 -1.540793871627 -2.295828278843 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S18 Shell 18 SPD 6 bf 45 - 53 3.061203267458 0.231941206098 -0.826876125610 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 3.559525938426 2.855162647737 -1.194626279700 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 349.5552567880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540192307E-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 -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -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 0.13873 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 -- 0.22700 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 0.07804 -0.28542 -0.14945 0.33855 0.18681 2 1PX 0.00906 -0.00759 0.01283 0.05065 -0.06063 3 1PY 0.04381 -0.11363 -0.05612 0.06451 0.01345 4 1PZ -0.00471 0.01955 -0.00359 0.05451 -0.11477 5 2 C 1S 0.08535 -0.30690 -0.16305 0.07351 0.37937 6 1PX 0.02478 -0.03350 0.03790 0.08469 -0.03942 7 1PY 0.03189 -0.05140 -0.02828 -0.11765 0.01502 8 1PZ 0.02667 -0.07936 -0.05412 0.10505 0.00061 9 3 C 1S 0.13613 -0.25192 -0.18785 0.16744 -0.33901 10 1PX -0.00151 0.06306 0.05363 0.03937 0.04867 11 1PY -0.01139 0.07124 0.01116 -0.16974 -0.05827 12 1PZ -0.05514 0.04925 0.02276 0.03358 0.00312 13 4 C 1S 0.09750 -0.28304 -0.16294 0.39602 -0.11295 14 1PX -0.00428 0.03995 0.03123 -0.01927 -0.03165 15 1PY 0.03262 -0.04337 -0.03445 -0.00731 -0.12226 16 1PZ -0.03772 0.08731 0.03377 -0.06431 -0.04833 17 5 H 1S 0.01823 -0.08181 -0.04335 0.12601 0.07647 18 6 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04954 19 7 C 1S 0.09644 -0.29671 -0.24429 -0.34325 0.25807 20 1PX 0.03862 -0.04825 0.00091 0.09984 -0.08180 21 1PY -0.00441 0.03580 -0.00903 -0.13128 -0.13769 22 1PZ 0.01846 -0.03499 -0.02842 0.05446 -0.14813 23 8 C 1S 0.12208 -0.26232 -0.25375 -0.26370 -0.35630 24 1PX 0.03358 -0.00492 0.00988 0.11115 -0.06795 25 1PY -0.03009 0.07158 0.01765 -0.11336 -0.12599 26 1PZ -0.01255 0.01807 0.00648 0.07667 -0.13454 27 9 H 1S 0.04512 -0.06917 -0.06749 0.04975 -0.16007 28 10 H 1S 0.02076 -0.09668 -0.05225 0.00664 0.17539 29 11 C 1S 0.04180 -0.10383 -0.14567 -0.28325 -0.36016 30 1PX 0.01341 -0.01274 -0.01489 0.00351 -0.05871 31 1PY -0.02798 0.06514 0.07022 0.08496 0.10815 32 1PZ -0.00763 0.01556 0.01750 0.04936 -0.00807 33 12 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 34 13 H 1S 0.01221 -0.03655 -0.05409 -0.13037 -0.11569 35 14 C 1S 0.02796 -0.12918 -0.14399 -0.36940 0.27121 36 1PX 0.01888 -0.05783 -0.04949 -0.08635 0.05892 37 1PY -0.00558 0.02881 0.01939 0.01332 -0.08018 38 1PZ 0.01252 -0.04590 -0.04694 -0.07872 0.02173 39 15 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12840 40 16 H 1S 0.00938 -0.04275 -0.05451 -0.15694 0.07423 41 17 O 1S 0.37405 -0.27268 0.59730 -0.10081 0.01967 42 1PX 0.09393 0.01977 0.13302 -0.02326 -0.05902 43 1PY 0.16055 -0.01286 0.12030 -0.03724 -0.02316 44 1PZ 0.11542 -0.08209 0.09269 0.00980 0.00276 45 18 S 1S 0.61124 0.09347 0.11894 -0.00069 -0.01375 46 1PX -0.10425 0.14124 -0.14536 0.02204 0.02977 47 1PY 0.13463 0.27099 -0.30288 0.02925 0.03420 48 1PZ -0.12866 -0.01759 -0.14968 0.05175 -0.03985 49 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 50 1D+1 0.02006 -0.00939 0.03636 -0.00885 0.00191 51 1D-1 0.01505 -0.02116 0.04636 -0.00978 -0.00683 52 1D+2 -0.05948 -0.04308 0.01943 -0.00414 -0.00795 53 1D-2 0.05839 0.00226 0.02862 -0.00222 0.00451 54 19 O 1S 0.47367 0.42964 -0.33877 0.05214 0.09466 55 1PX -0.07193 -0.01591 0.00632 0.00253 0.00487 56 1PY -0.25712 -0.15232 0.07581 -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 -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71658 1 1 C 1S -0.24213 0.32344 -0.10590 0.11440 -0.23693 2 1PX 0.09566 0.09881 -0.06961 -0.05355 0.02410 3 1PY 0.02694 -0.08059 -0.00928 -0.05519 0.13168 4 1PZ 0.19831 0.16184 -0.17870 -0.08841 0.07239 5 2 C 1S -0.33546 -0.18359 0.25068 0.03588 0.13538 6 1PX -0.05834 0.05448 -0.02302 -0.03270 -0.13166 7 1PY 0.12474 -0.14169 -0.12684 -0.11892 0.20568 8 1PZ -0.05989 0.06649 -0.16672 0.07627 -0.11324 9 3 C 1S 0.26472 -0.26041 0.27557 0.04583 -0.13657 10 1PX 0.06617 0.04452 0.12061 0.06006 0.12144 11 1PY -0.15824 -0.10308 0.05337 0.10342 -0.22552 12 1PZ 0.07082 0.06083 0.16307 -0.06814 0.08529 13 4 C 1S 0.29883 0.26218 -0.04296 -0.15155 0.21145 14 1PX 0.07645 -0.01653 0.08194 -0.01038 0.11089 15 1PY 0.13492 -0.25074 0.19089 0.00724 0.01523 16 1PZ 0.09299 -0.02093 0.09140 -0.08065 0.13660 17 5 H 1S -0.11857 0.19702 -0.04710 0.08136 -0.18727 18 6 H 1S 0.15837 0.17143 -0.00710 -0.11080 0.18937 19 7 C 1S 0.11452 -0.15043 -0.23552 -0.10150 0.18764 20 1PX -0.15809 -0.17225 -0.10649 -0.04912 0.04393 21 1PY 0.10557 0.14105 -0.17720 -0.00791 -0.17910 22 1PZ -0.11528 -0.08505 -0.21663 -0.03612 -0.06269 23 8 C 1S -0.14364 -0.12559 -0.21662 -0.03475 -0.20506 24 1PX 0.04414 -0.13573 0.14325 0.08777 -0.13448 25 1PY -0.15776 0.24441 0.14887 0.02412 0.07248 26 1PZ -0.02110 0.00192 0.22553 0.04799 -0.10415 27 9 H 1S 0.11424 -0.11201 0.24348 0.04736 -0.06642 28 10 H 1S -0.14882 -0.07830 0.24036 0.01709 0.07499 29 11 C 1S -0.31330 0.32633 0.18664 -0.00417 0.24493 30 1PX -0.01843 -0.05538 0.03903 0.02797 -0.09308 31 1PY 0.03381 0.06700 0.13313 0.01891 0.20261 32 1PZ 0.00026 -0.01790 0.10705 0.02075 0.00348 33 12 H 1S -0.13801 0.15016 0.18450 0.01922 0.16158 34 13 H 1S -0.12193 0.20297 0.08705 -0.00997 0.20651 35 14 C 1S 0.37686 0.25397 0.17506 0.10573 -0.22436 36 1PX 0.01631 -0.06091 -0.11027 -0.06739 0.15780 37 1PY -0.00807 0.06977 -0.04452 0.01532 -0.12659 38 1PZ 0.01200 -0.02089 -0.14253 -0.05517 0.09117 39 15 H 1S 0.16671 0.11900 0.18435 0.08557 -0.14790 40 16 H 1S 0.16068 0.17272 0.08386 0.07089 -0.19840 41 17 O 1S -0.05034 0.05063 0.13597 -0.46263 -0.15590 42 1PX 0.06764 0.08124 -0.09723 0.18364 0.01979 43 1PY 0.04201 -0.00062 -0.08559 0.16086 0.08154 44 1PZ -0.00739 -0.02127 -0.03069 0.16084 0.04601 45 18 S 1S 0.04863 -0.00908 -0.07792 0.48626 0.16513 46 1PX -0.00663 0.04608 0.00324 -0.00173 0.02102 47 1PY -0.02471 -0.02006 0.01871 -0.05945 -0.01557 48 1PZ 0.02892 -0.06763 0.04457 0.06961 -0.00786 49 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 50 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 51 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 52 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 53 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00178 54 19 O 1S -0.05660 0.04160 0.08323 -0.46898 -0.14908 55 1PX 0.00089 0.01636 0.00748 -0.04840 -0.00601 56 1PY -0.00395 -0.00394 0.03589 -0.22337 -0.09511 57 1PZ 0.00642 -0.01891 0.01488 0.05226 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S -0.05134 -0.05339 0.17608 -0.04410 -0.02460 2 1PX -0.00537 -0.04682 -0.10272 -0.22720 -0.02612 3 1PY 0.37516 -0.04625 -0.13178 0.11027 -0.09771 4 1PZ -0.05537 -0.27911 -0.07082 -0.06430 -0.05881 5 2 C 1S -0.01777 0.08537 -0.12939 0.10506 0.04554 6 1PX 0.14266 0.14208 -0.02165 -0.21245 -0.05812 7 1PY 0.10342 -0.26804 -0.00717 -0.15050 0.01230 8 1PZ 0.22023 -0.05074 0.25300 0.11526 0.01720 9 3 C 1S -0.02497 0.03173 0.19433 -0.00661 -0.01797 10 1PX -0.08854 0.18961 0.13264 -0.20734 0.09517 11 1PY -0.22097 -0.18525 0.05545 -0.16336 0.04550 12 1PZ -0.17323 0.10055 0.16696 0.14025 -0.00419 13 4 C 1S -0.02568 0.00264 -0.16629 0.06197 -0.01402 14 1PX -0.13845 0.17876 -0.07015 -0.10979 0.13509 15 1PY 0.20485 0.20115 0.15771 0.16878 -0.05284 16 1PZ -0.27302 0.11687 -0.09401 0.12451 0.11955 17 5 H 1S -0.26500 -0.00272 0.17105 -0.10614 0.05227 18 6 H 1S -0.25636 0.05635 -0.20648 0.00552 0.12394 19 7 C 1S -0.10192 -0.05165 0.19249 -0.06065 -0.01379 20 1PX 0.10623 0.03478 -0.17831 -0.09615 0.11204 21 1PY -0.05224 0.28941 0.06640 -0.07541 -0.03542 22 1PZ 0.09403 0.14281 -0.02792 0.15029 0.02896 23 8 C 1S -0.10776 0.00377 -0.20187 0.07752 0.01245 24 1PX 0.01857 -0.20458 -0.02366 -0.15944 0.02569 25 1PY -0.13196 0.01905 -0.13039 0.00007 0.02382 26 1PZ -0.03499 -0.23203 -0.02454 0.13323 -0.08838 27 9 H 1S -0.18973 0.04824 0.23820 -0.07838 0.03624 28 10 H 1S -0.18596 0.13222 -0.20939 0.07809 0.01424 29 11 C 1S 0.09740 -0.04187 0.04112 -0.01145 -0.00163 30 1PX -0.11136 -0.20705 -0.09407 -0.05514 -0.00447 31 1PY 0.23956 -0.05000 0.27971 -0.15993 0.00220 32 1PZ 0.00746 -0.25400 0.07204 0.00963 -0.07398 33 12 H 1S 0.10085 -0.21084 0.13468 -0.07774 -0.03599 34 13 H 1S 0.18189 0.14762 0.13365 -0.03756 0.02826 35 14 C 1S 0.08614 -0.02141 -0.04886 0.00330 -0.00371 36 1PX -0.19243 -0.01482 0.23066 -0.13386 -0.07493 37 1PY 0.13864 0.32313 -0.04164 -0.01143 0.03676 38 1PZ -0.12265 0.13239 0.27545 -0.00268 -0.09418 39 15 H 1S 0.10104 -0.17828 -0.21306 0.04761 0.05550 40 16 H 1S 0.17566 0.20023 -0.09375 0.02894 0.04083 41 17 O 1S -0.02523 0.02453 0.01034 -0.07328 -0.25968 42 1PX -0.06849 -0.07681 0.18705 0.42668 0.11831 43 1PY -0.01291 -0.11988 0.01735 0.09797 0.35949 44 1PZ 0.11537 0.05197 -0.02292 -0.17446 0.32367 45 18 S 1S -0.03186 0.05669 -0.05920 -0.02815 -0.06487 46 1PX -0.06203 0.02475 0.03821 0.21762 -0.34971 47 1PY -0.01931 0.00613 -0.07835 -0.12508 -0.19346 48 1PZ 0.06152 0.10184 -0.04241 -0.35099 -0.04437 49 1D 0 -0.01043 -0.01004 0.01308 0.02747 0.01870 50 1D+1 -0.00405 -0.01059 0.00632 0.01265 0.03869 51 1D-1 -0.00604 -0.00949 0.02104 0.01386 0.03303 52 1D+2 0.00445 -0.00744 -0.00372 -0.00858 0.04228 53 1D-2 0.00694 0.00214 0.00773 0.01597 -0.00759 54 19 O 1S 0.06900 -0.03806 0.11005 0.05876 0.29032 55 1PX -0.01213 0.00795 0.06271 0.18287 -0.17744 56 1PY 0.06420 -0.05225 0.11264 0.00582 0.49727 57 1PZ 0.01494 0.06058 -0.03368 -0.25412 -0.10878 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 1 1 C 1S -0.00795 0.01973 -0.05440 -0.06015 0.00987 2 1PX 0.07387 -0.08715 0.06321 -0.00196 0.15044 3 1PY 0.23086 0.14883 -0.26753 0.15228 0.17533 4 1PZ -0.07601 -0.08062 0.05554 -0.03501 0.33396 5 2 C 1S -0.00238 0.05705 -0.02047 0.08678 0.06668 6 1PX 0.08824 0.06089 -0.09755 0.02729 -0.13661 7 1PY -0.07364 0.24048 0.01331 -0.07869 0.08481 8 1PZ 0.05955 0.35178 -0.18166 -0.02262 -0.23624 9 3 C 1S -0.05820 -0.05732 0.01958 -0.07287 0.08065 10 1PX 0.11949 0.20901 -0.10594 -0.10237 0.06872 11 1PY -0.08154 0.28579 0.00231 0.11466 0.26494 12 1PZ -0.02407 0.24687 -0.18119 -0.05567 0.03935 13 4 C 1S 0.02836 -0.05016 -0.02262 0.04489 0.00275 14 1PX 0.03661 0.09606 0.08081 0.02839 -0.19219 15 1PY 0.04076 -0.23743 -0.03071 -0.16050 -0.22103 16 1PZ -0.16142 0.19199 0.06367 0.09631 -0.26353 17 5 H 1S -0.16429 -0.09944 0.16768 -0.14525 -0.11328 18 6 H 1S -0.07452 0.19904 0.06662 0.14975 -0.14789 19 7 C 1S -0.02943 0.06387 0.03984 0.01767 -0.04793 20 1PX -0.20831 0.15388 0.11827 -0.05724 0.02200 21 1PY 0.04341 -0.19286 -0.03210 0.09033 -0.09057 22 1PZ -0.15753 0.16792 0.14633 -0.00052 -0.09795 23 8 C 1S 0.00135 -0.01615 0.07046 -0.02138 -0.04279 24 1PX -0.06600 -0.09340 0.05952 0.11375 0.08130 25 1PY 0.30191 0.04407 -0.28477 -0.09300 0.06075 26 1PZ 0.07368 -0.05235 -0.04333 0.08586 0.04565 27 9 H 1S -0.03171 0.27623 -0.10790 -0.04787 0.19476 28 10 H 1S -0.03012 -0.28485 0.12003 0.07550 0.18255 29 11 C 1S 0.00514 -0.01667 0.00597 -0.03883 -0.02538 30 1PX 0.13154 -0.00130 -0.08938 0.27783 -0.20257 31 1PY -0.29835 -0.05384 0.22714 0.10773 -0.02145 32 1PZ -0.01442 -0.01386 0.04678 0.35418 -0.26567 33 12 H 1S -0.08176 -0.02855 0.08713 0.28988 -0.22509 34 13 H 1S -0.17434 -0.02113 0.11515 -0.22605 0.19411 35 14 C 1S 0.00735 0.00820 -0.01622 0.03557 -0.03445 36 1PX 0.16042 -0.20422 -0.12066 0.06106 0.01419 37 1PY -0.19009 0.06469 -0.02432 0.41040 0.23050 38 1PZ 0.08678 -0.11363 -0.11231 0.28396 0.08340 39 15 H 1S -0.01996 0.09426 0.10280 -0.31300 -0.16074 40 16 H 1S -0.16847 0.10079 0.00888 0.27113 0.15716 41 17 O 1S -0.03163 0.06167 0.01910 -0.03926 -0.03520 42 1PX 0.14941 0.02173 0.22499 0.03981 0.08640 43 1PY -0.22489 -0.11543 -0.27635 -0.01796 0.03498 44 1PZ 0.30936 0.03261 0.14432 0.08262 -0.03472 45 18 S 1S 0.08324 0.01494 0.10245 0.01647 0.02614 46 1PX 0.09760 0.14713 0.24780 0.01303 0.07339 47 1PY -0.22115 -0.01623 -0.22165 -0.05161 -0.07819 48 1PZ 0.22385 0.05494 0.19165 -0.01760 -0.04102 49 1D 0 -0.02786 -0.01572 -0.01900 -0.00639 0.01883 50 1D+1 -0.00694 -0.00166 -0.01653 -0.00018 -0.00072 51 1D-1 0.03850 0.01423 0.04613 0.00329 0.00693 52 1D+2 -0.01764 -0.01376 -0.01096 0.00042 0.02012 53 1D-2 0.04271 0.02791 0.04997 0.00846 0.00591 54 19 O 1S 0.15557 -0.02208 0.11523 0.02897 0.04481 55 1PX 0.18863 0.15490 0.36812 0.03620 0.13905 56 1PY 0.18128 -0.07423 0.10708 0.03686 0.07090 57 1PZ 0.18305 0.09336 0.19438 -0.02585 -0.06808 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.01392 0.02475 -0.02008 0.01442 0.01775 2 1PX -0.23392 -0.00005 0.00237 -0.17038 -0.02154 3 1PY 0.03496 -0.27163 -0.10102 -0.00927 0.15160 4 1PZ 0.11082 0.14517 -0.05721 -0.13797 0.06842 5 2 C 1S 0.01261 0.00892 -0.01332 0.02245 -0.02812 6 1PX -0.24334 -0.12227 0.14526 0.00537 0.07909 7 1PY -0.07407 0.29029 0.10667 0.02229 -0.22343 8 1PZ 0.08283 -0.07646 0.01725 0.18333 -0.10283 9 3 C 1S -0.02547 -0.01970 0.01617 0.02543 -0.03157 10 1PX -0.11112 0.07832 -0.32452 -0.11160 -0.00650 11 1PY 0.03412 -0.27576 0.05550 -0.01024 0.07451 12 1PZ -0.02632 0.14706 0.05655 -0.21078 0.20359 13 4 C 1S 0.01884 -0.01849 -0.02197 0.01485 0.01092 14 1PX -0.12866 -0.08658 -0.06714 0.07194 -0.16965 15 1PY -0.04816 0.24697 -0.00824 0.03779 -0.07965 16 1PZ 0.11682 -0.08669 0.19162 0.15007 -0.00710 17 5 H 1S -0.04411 0.23509 0.07058 0.00462 -0.11685 18 6 H 1S 0.05077 -0.20161 0.08744 0.12581 -0.03965 19 7 C 1S -0.03451 0.04449 -0.04349 -0.04805 -0.01399 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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 H 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 0.841049 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319879 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843403 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610827 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830048 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612417 Mulliken charges: 1 1 C -0.339798 2 C 0.122755 3 C -0.345810 4 C -0.005655 5 H 0.166725 6 H 0.136606 7 C -0.021845 8 C 0.069572 9 H 0.167766 10 H 0.143176 11 C -0.358013 12 H 0.161016 13 H 0.158951 14 C -0.319879 15 H 0.156597 16 H 0.161127 17 O -0.610827 18 S 1.169952 19 O -0.612417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173073 2 C 0.265931 3 C -0.178044 4 C 0.130951 7 C -0.021845 8 C 0.069572 11 C -0.038046 14 C -0.002155 17 O -0.610827 18 S 1.169952 19 O -0.612417 APT charges: 1 1 C -0.339798 2 C 0.122755 3 C -0.345810 4 C -0.005655 5 H 0.166725 6 H 0.136606 7 C -0.021845 8 C 0.069572 9 H 0.167766 10 H 0.143176 11 C -0.358013 12 H 0.161016 13 H 0.158951 14 C -0.319879 15 H 0.156597 16 H 0.161127 17 O -0.610827 18 S 1.169952 19 O -0.612417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.173073 2 C 0.265931 3 C -0.178044 4 C 0.130951 7 C -0.021845 8 C 0.069572 11 C -0.038046 14 C -0.002155 17 O -0.610827 18 S 1.169952 19 O -0.612417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6159 Y= -1.0777 Z= 1.4842 Tot= 1.9349 N-N= 3.495552567880D+02 E-N=-6.274443077662D+02 KE=-3.453929899759D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168412 -0.927403 2 O -1.107199 -1.027385 3 O -1.071312 -0.931033 4 O -1.014351 -1.021957 5 O -0.990058 -1.003304 6 O -0.899025 -0.909159 7 O -0.848099 -0.862474 8 O -0.772123 -0.773503 9 O -0.748552 -0.638214 10 O -0.716584 -0.719271 11 O -0.633576 -0.629358 12 O -0.607322 -0.580559 13 O -0.601203 -0.604265 14 O -0.586708 -0.497776 15 O -0.546544 -0.405675 16 O -0.539331 -0.464967 17 O -0.525066 -0.511760 18 O -0.518667 -0.434575 19 O -0.510342 -0.528879 20 O -0.490992 -0.485146 21 O -0.471884 -0.380358 22 O -0.454005 -0.435135 23 O -0.443488 -0.394762 24 O -0.433309 -0.382282 25 O -0.426182 -0.355295 26 O -0.402674 -0.386105 27 O -0.369116 -0.361206 28 O -0.350109 -0.281335 29 O -0.307684 -0.336508 30 V -0.030767 -0.281990 31 V -0.015049 -0.177748 32 V 0.022351 -0.140881 33 V 0.028397 -0.244954 34 V 0.044693 -0.247383 35 V 0.084177 -0.212011 36 V 0.101585 -0.068018 37 V 0.133936 -0.221185 38 V 0.138735 -0.224531 39 V 0.152073 -0.239696 40 V 0.166334 -0.180798 41 V 0.173052 -0.214222 42 V 0.188410 -0.249074 43 V 0.195937 -0.212916 44 V 0.208030 -0.210117 45 V 0.209867 -0.233965 46 V 0.211691 -0.217184 47 V 0.214690 -0.225430 48 V 0.219739 -0.241869 49 V 0.222779 -0.243514 50 V 0.227005 -0.244669 51 V 0.228416 -0.232246 52 V 0.238944 -0.253143 53 V 0.275043 -0.067952 54 V 0.285029 -0.126672 55 V 0.290428 -0.107164 56 V 0.297710 -0.108780 57 V 0.326591 -0.045361 Total kinetic energy from orbitals=-3.453929899759D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.755 17.921 123.294 17.779 5.508 75.220 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008878 -0.000001234 0.000003819 2 6 -0.000002911 0.000002573 -0.000004498 3 6 0.000001157 0.000007648 -0.000002815 4 6 0.000000113 -0.000007676 -0.000002288 5 1 -0.000000368 -0.000000546 0.000000412 6 1 -0.000001071 0.000000107 0.000000390 7 6 -0.000000867 0.000001560 -0.000000059 8 6 -0.000002376 0.000000135 0.000000872 9 1 -0.000000707 -0.000000102 0.000001224 10 1 -0.000001912 -0.000000048 0.000000261 11 6 0.000001216 0.000000502 -0.000000744 12 1 -0.000000161 -0.000000174 -0.000000109 13 1 -0.000000087 0.000000244 -0.000000278 14 6 0.000000850 -0.000000139 0.000000429 15 1 0.000000003 -0.000000002 0.000000023 16 1 0.000000094 0.000000125 -0.000000096 17 8 -0.000005901 -0.000006778 -0.000003589 18 16 0.000005234 0.000004366 0.000005818 19 8 -0.000001184 -0.000000559 0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008878 RMS 0.000002841 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 -0.446415 -2.054377 0.590635 2 6 0 -0.975709 -1.399089 -0.506334 3 6 0 0.209465 0.097144 1.488582 4 6 0 0.170147 -1.276724 1.604920 5 1 0 -0.364184 -3.136057 0.613523 6 1 0 0.710749 -1.784576 2.404398 7 6 0 -1.468707 -0.003364 -0.372183 8 6 0 -0.824373 0.802050 0.699039 9 1 0 0.767452 0.702447 2.203869 10 1 0 -1.260192 -1.942895 -1.408594 11 6 0 -1.163674 2.070615 0.973711 12 1 0 -0.695182 2.654822 1.752077 13 1 0 -1.924572 2.616592 0.436254 14 6 0 -2.452286 0.449774 -1.162130 15 1 0 -2.910874 -0.142006 -1.941379 16 1 0 -2.866860 1.445613 -1.086846 17 8 0 0.765948 -0.806030 -1.205537 18 16 0 1.575696 0.126071 -0.427563 19 8 0 1.838058 1.513737 -0.615130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383076 0.000000 3 C 2.421886 2.760987 0.000000 4 C 1.419037 2.405277 1.379346 0.000000 5 H 1.085042 2.155249 3.398292 2.173820 0.000000 6 H 2.168306 3.386016 2.151947 1.090563 2.487813 7 C 2.485710 1.486301 2.507750 2.866396 3.464874 8 C 2.883363 2.514129 1.479558 2.476084 3.965826 9 H 3.417027 3.847111 1.090584 2.152355 4.306263 10 H 2.161384 1.091204 3.836050 3.401605 2.513050 11 C 4.204375 3.776866 2.458697 3.658167 5.279995 12 H 4.856685 4.649012 2.725717 4.028338 5.911019 13 H 4.901707 4.232553 3.465419 4.572914 5.963153 14 C 3.656020 2.455329 3.773002 4.185035 4.513457 15 H 4.017689 2.717439 4.643097 4.832858 4.688016 16 H 4.574104 3.464935 4.232608 4.886730 5.490568 17 O 2.500886 1.968241 2.895458 2.911220 3.164680 18 S 3.143249 2.973548 2.353516 2.841548 3.935540 19 O 4.405011 4.051380 3.014076 3.936652 5.289616 6 7 8 9 10 6 H 0.000000 7 C 3.953750 0.000000 8 C 3.457670 1.487069 0.000000 9 H 2.495738 3.483478 2.192792 0.000000 10 H 4.295180 2.208938 3.488091 4.915186 0.000000 11 C 4.519162 2.491157 1.341576 2.667287 4.668292 12 H 4.702172 3.489523 2.135027 2.480964 5.607858 13 H 5.494433 2.779487 2.138236 3.746386 4.963243 14 C 5.264716 1.340440 2.497629 4.664815 2.684529 15 H 5.890668 2.135754 3.495217 5.605913 2.500363 16 H 5.951654 2.136611 2.788424 4.958762 3.763892 17 O 3.740618 2.516433 2.956764 3.728210 2.332153 18 S 3.524019 3.047657 2.736149 2.812455 3.644901 19 O 4.611642 3.646274 3.053208 3.122682 4.709251 11 12 13 14 15 11 C 0.000000 12 H 1.080109 0.000000 13 H 1.079777 1.801181 0.000000 14 C 2.974805 4.054904 2.743795 0.000000 15 H 4.055385 5.135480 3.773034 1.080618 0.000000 16 H 2.745426 3.773308 2.139843 1.081311 1.803523 17 O 4.092389 4.781200 4.652818 3.454846 3.808072 18 S 3.639913 4.037611 4.381866 4.107190 4.742660 19 O 3.441646 3.650075 4.059444 4.454018 5.201228 16 17 18 19 16 H 0.000000 17 O 4.275661 0.000000 18 S 4.681041 1.459366 0.000000 19 O 4.728996 2.622845 1.424651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931316 1.0958511 0.9333683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2218700333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.090401 0.004486 0.031447 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917687433667E-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=9.72D-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 -0.000346866 -0.000392783 0.000036779 2 6 -0.004097866 -0.001286335 0.001780494 3 6 -0.002212002 0.000037316 0.002513039 4 6 0.000120634 -0.000061675 0.000394379 5 1 0.000175122 0.000068470 -0.000054557 6 1 0.000106335 -0.000003663 -0.000158478 7 6 -0.000423184 -0.000420361 0.000262332 8 6 -0.000186736 -0.000199654 0.000165470 9 1 -0.000141958 0.000001146 0.000144682 10 1 -0.000370866 -0.000110047 0.000152755 11 6 0.000131403 -0.000053887 -0.000195656 12 1 -0.000015229 -0.000008829 0.000004656 13 1 0.000055189 0.000015142 -0.000063972 14 6 0.000224455 0.000200884 -0.000056644 15 1 -0.000031664 0.000006483 0.000038021 16 1 0.000115238 0.000046777 -0.000090594 17 8 0.004017238 0.000935365 -0.002282854 18 16 0.002277309 0.001006022 -0.002716915 19 8 0.000603447 0.000219630 0.000127061 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097866 RMS 0.001112225 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 = 0.039392013 at pt 21 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 -0.449613 -2.055828 0.588484 2 6 0 -0.999285 -1.408139 -0.493738 3 6 0 0.196193 0.094909 1.503638 4 6 0 0.171153 -1.274442 1.607550 5 1 0 -0.351313 -3.136568 0.610137 6 1 0 0.721119 -1.787421 2.397146 7 6 0 -1.471003 -0.005636 -0.370208 8 6 0 -0.825878 0.800728 0.700034 9 1 0 0.758434 0.702832 2.213448 10 1 0 -1.282010 -1.948767 -1.398021 11 6 0 -1.163003 2.070558 0.972407 12 1 0 -0.696022 2.654524 1.751958 13 1 0 -1.920728 2.617861 0.431517 14 6 0 -2.451226 0.451235 -1.162763 15 1 0 -2.913037 -0.141306 -1.939528 16 1 0 -2.859132 1.449985 -1.093041 17 8 0 0.784668 -0.800721 -1.214805 18 16 0 1.580332 0.127604 -0.434154 19 8 0 1.840854 1.515027 -0.614585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375807 0.000000 3 C 2.424921 2.770890 0.000000 4 C 1.426328 2.408986 1.373516 0.000000 5 H 1.085418 2.150785 3.397139 2.176079 0.000000 6 H 2.171156 3.385389 2.148737 1.090446 2.482683 7 C 2.483066 1.484855 2.510169 2.866718 3.466629 8 C 2.883388 2.516794 1.479388 2.474668 3.966811 9 H 3.422001 3.856765 1.090650 2.149796 4.306175 10 H 2.156513 1.090843 3.844648 3.405856 2.511924 11 C 4.205161 3.778587 2.456178 3.656829 5.282446 12 H 4.858169 4.651919 2.722011 4.026117 5.912642 13 H 4.902263 4.232473 3.463536 4.572640 5.967279 14 C 3.654953 2.452141 3.774320 4.186821 4.519418 15 H 4.015557 2.712493 4.645266 4.835079 4.694126 16 H 4.574279 3.462235 4.232491 4.888591 5.497858 17 O 2.520039 2.017767 2.922052 2.926859 3.174437 18 S 3.151799 3.002745 2.381585 2.849574 3.934033 19 O 4.409605 4.077486 3.034553 3.937883 5.286103 6 7 8 9 10 6 H 0.000000 7 C 3.954543 0.000000 8 C 3.460044 1.487221 0.000000 9 H 2.497298 3.485340 2.193183 0.000000 10 H 4.294398 2.206326 3.488497 4.923118 0.000000 11 C 4.523693 2.491597 1.341756 2.665104 4.667768 12 H 4.706956 3.490077 2.135409 2.477401 5.608568 13 H 5.499960 2.779883 2.138404 3.744399 4.960772 14 C 5.267666 1.340788 2.496781 4.665193 2.680003 15 H 5.892668 2.135564 3.494417 5.607092 2.494072 16 H 5.956543 2.137340 2.787611 4.957609 3.759234 17 O 3.744837 2.536446 2.970707 3.743565 2.371232 18 S 3.524460 3.054912 2.743961 2.831289 3.665155 19 O 4.607656 3.652469 3.057761 3.135133 4.729051 11 12 13 14 15 11 C 0.000000 12 H 1.080180 0.000000 13 H 1.079930 1.801337 0.000000 14 C 2.973328 4.053496 2.741792 0.000000 15 H 4.053927 5.134091 3.770879 1.080619 0.000000 16 H 2.743727 3.771469 2.137478 1.081088 1.803234 17 O 4.101410 4.788825 4.660069 3.470031 3.825320 18 S 3.644087 4.043043 4.382715 4.109631 4.746454 19 O 3.442429 3.651673 4.057101 4.455794 5.205612 16 17 18 19 16 H 0.000000 17 O 4.284598 0.000000 18 S 4.678853 1.450615 0.000000 19 O 4.724724 2.615049 1.423156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900684 1.0893924 0.9297149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8259865224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827854749014E-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 -0.000613715 -0.000481966 -0.000073149 2 6 -0.006248923 -0.002116878 0.003074586 3 6 -0.003547333 -0.000277122 0.003935884 4 6 0.000167508 0.000110321 0.000586834 5 1 0.000264240 0.000050216 -0.000076519 6 1 0.000193878 -0.000033221 -0.000194201 7 6 -0.000790496 -0.000662963 0.000567879 8 6 -0.000457146 -0.000384963 0.000372821 9 1 -0.000244662 0.000004384 0.000249818 10 1 -0.000584719 -0.000175549 0.000251404 11 6 0.000189751 -0.000031878 -0.000381621 12 1 -0.000022009 -0.000009461 -0.000003464 13 1 0.000101346 0.000028890 -0.000113550 14 6 0.000337284 0.000403231 -0.000157600 15 1 -0.000051671 0.000020768 0.000049421 16 1 0.000196859 0.000087409 -0.000151622 17 8 0.006454609 0.001535289 -0.003601468 18 16 0.003613979 0.001433035 -0.004565362 19 8 0.001041220 0.000500458 0.000229910 ------------------------------------------------------------------- Cartesian Forces: Max 0.006454609 RMS 0.001775304 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 = 0.025528710 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.61000 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452458 -2.057382 0.587148 2 6 0 -1.022278 -1.416602 -0.481340 3 6 0 0.182748 0.092790 1.518421 4 6 0 0.172015 -1.272915 1.610060 5 1 0 -0.339741 -3.137110 0.607108 6 1 0 0.730778 -1.790034 2.390585 7 6 0 -1.474067 -0.008087 -0.367692 8 6 0 -0.828009 0.799144 0.701581 9 1 0 0.747312 0.702828 2.224656 10 1 0 -1.306839 -1.955625 -1.385748 11 6 0 -1.162319 2.070572 0.970842 12 1 0 -0.696868 2.654332 1.751550 13 1 0 -1.916181 2.619456 0.425927 14 6 0 -2.450069 0.452938 -1.163554 15 1 0 -2.915345 -0.140221 -1.937778 16 1 0 -2.850380 1.454960 -1.099986 17 8 0 0.803067 -0.796239 -1.224869 18 16 0 1.585405 0.129431 -0.440829 19 8 0 1.843943 1.516752 -0.613903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370022 0.000000 3 C 2.427756 2.780180 0.000000 4 C 1.432377 2.412661 1.368819 0.000000 5 H 1.085779 2.147259 3.396431 2.177850 0.000000 6 H 2.173455 3.385352 2.146168 1.090343 2.478188 7 C 2.480930 1.483557 2.512496 2.867208 3.468100 8 C 2.883379 2.519240 1.479120 2.473623 3.967547 9 H 3.426316 3.865986 1.090709 2.147617 4.306190 10 H 2.152357 1.090630 3.853450 3.409980 2.510509 11 C 4.206082 3.780056 2.453705 3.656221 5.284779 12 H 4.859611 4.654481 2.718376 4.024705 5.914228 13 H 4.903192 4.232252 3.461660 4.573105 5.971268 14 C 3.654738 2.449323 3.775503 4.188893 4.525171 15 H 4.014545 2.708148 4.647343 4.837555 4.700162 16 H 4.575260 3.459848 4.232190 4.890861 5.504960 17 O 2.539731 2.066295 2.949714 2.943173 3.184624 18 S 3.160977 3.031810 2.409865 2.858390 3.933783 19 O 4.414796 4.103336 3.055167 3.940000 5.283728 6 7 8 9 10 6 H 0.000000 7 C 3.955347 0.000000 8 C 3.462138 1.487400 0.000000 9 H 2.498433 3.487147 2.193325 0.000000 10 H 4.294181 2.203929 3.489265 4.931726 0.000000 11 C 4.528109 2.491924 1.341937 2.662605 4.667404 12 H 4.711575 3.490517 2.135734 2.473430 5.609493 13 H 5.505441 2.780158 2.138607 3.742070 4.958309 14 C 5.270732 1.341089 2.495929 4.665368 2.675354 15 H 5.894983 2.135395 3.493650 5.608177 2.487513 16 H 5.961440 2.137990 2.786704 4.956041 3.754500 17 O 3.750248 2.557592 2.986112 3.761586 2.412833 18 S 3.525853 3.063434 2.752850 2.852366 3.688551 19 O 4.604446 3.659911 3.063461 3.149998 4.751903 11 12 13 14 15 11 C 0.000000 12 H 1.080244 0.000000 13 H 1.080053 1.801449 0.000000 14 C 2.971647 4.051874 2.739577 0.000000 15 H 4.052256 5.132477 3.768454 1.080622 0.000000 16 H 2.741689 3.769266 2.134757 1.080897 1.802975 17 O 4.111265 4.797428 4.667592 3.485269 3.842550 18 S 3.648401 4.048508 4.383217 4.112425 4.750823 19 O 3.443217 3.653105 4.054101 4.457843 5.210474 16 17 18 19 16 H 0.000000 17 O 4.293154 0.000000 18 S 4.676292 1.443481 0.000000 19 O 4.719827 2.608952 1.421779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867322 1.0826357 0.9257751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4041608032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000047 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707756764592E-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 -0.000673968 -0.000561018 0.000026196 2 6 -0.007169133 -0.002407349 0.003707569 3 6 -0.004267791 -0.000443810 0.004576996 4 6 0.000178773 0.000042719 0.000679333 5 1 0.000276579 0.000037303 -0.000078594 6 1 0.000219894 -0.000042541 -0.000192887 7 6 -0.001189486 -0.000827102 0.000880459 8 6 -0.000787849 -0.000548688 0.000632735 9 1 -0.000344244 -0.000004989 0.000337150 10 1 -0.000750913 -0.000220913 0.000349263 11 6 0.000224560 0.000003513 -0.000552353 12 1 -0.000024602 -0.000005982 -0.000015706 13 1 0.000141267 0.000043265 -0.000159201 14 6 0.000419784 0.000577879 -0.000255807 15 1 -0.000063676 0.000037938 0.000051010 16 1 0.000261808 0.000121000 -0.000199608 17 8 0.007568186 0.001532204 -0.004558915 18 16 0.004605616 0.001854249 -0.005561493 19 8 0.001375193 0.000812320 0.000333852 ------------------------------------------------------------------- Cartesian Forces: Max 0.007568186 RMS 0.002121978 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 = 0.000003915 at pt 67 Maximum DWI gradient std dev = 0.014403448 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91503 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454936 -2.059038 0.586580 2 6 0 -1.044452 -1.424432 -0.469087 3 6 0 0.169171 0.090672 1.532808 4 6 0 0.172754 -1.272116 1.612459 5 1 0 -0.329693 -3.137743 0.604523 6 1 0 0.739591 -1.792400 2.384877 7 6 0 -1.478009 -0.010712 -0.364536 8 6 0 -0.830924 0.797267 0.703783 9 1 0 0.734008 0.702359 2.237463 10 1 0 -1.334434 -1.963335 -1.371707 11 6 0 -1.161614 2.070692 0.968961 12 1 0 -0.697624 2.654354 1.750686 13 1 0 -1.910876 2.621400 0.419367 14 6 0 -2.448794 0.454925 -1.164539 15 1 0 -2.917663 -0.138619 -1.936299 16 1 0 -2.840557 1.460563 -1.107688 17 8 0 0.821087 -0.792606 -1.235669 18 16 0 1.590897 0.131536 -0.447627 19 8 0 1.847361 1.518942 -0.613052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365535 0.000000 3 C 2.430249 2.788548 0.000000 4 C 1.437243 2.416117 1.365118 0.000000 5 H 1.086100 2.144517 3.396062 2.179209 0.000000 6 H 2.175284 3.385752 2.144146 1.090243 2.474465 7 C 2.479303 1.482399 2.514636 2.867868 3.469298 8 C 2.883328 2.521341 1.478766 2.472934 3.968045 9 H 3.429915 3.874477 1.090753 2.145737 4.306314 10 H 2.148852 1.090519 3.862122 3.413891 2.508830 11 C 4.207169 3.781216 2.451406 3.656363 5.287031 12 H 4.861081 4.656627 2.715009 4.024156 5.915864 13 H 4.904511 4.231879 3.459903 4.574325 5.975128 14 C 3.655394 2.447002 3.776520 4.191289 4.530722 15 H 4.014717 2.704616 4.649282 4.840370 4.706178 16 H 4.577043 3.457890 4.231699 4.893544 5.511853 17 O 2.559819 2.113548 2.978195 2.960085 3.195351 18 S 3.170746 3.060483 2.438258 2.867983 3.934955 19 O 4.420591 4.128772 3.075873 3.942995 5.282686 6 7 8 9 10 6 H 0.000000 7 C 3.956190 0.000000 8 C 3.463953 1.487567 0.000000 9 H 2.499117 3.488824 2.193216 0.000000 10 H 4.294500 2.201760 3.490287 4.940698 0.000000 11 C 4.532425 2.492100 1.342120 2.659852 4.667115 12 H 4.716080 3.490808 2.136013 2.469172 5.610519 13 H 5.510884 2.780268 2.138844 3.739466 4.955808 14 C 5.273958 1.341360 2.495061 4.665306 2.670712 15 H 5.897717 2.135276 3.492907 5.609121 2.480920 16 H 5.966342 2.138565 2.785680 4.954031 3.749826 17 O 3.756939 2.579937 3.003050 3.782215 2.456702 18 S 3.528361 3.073325 2.762998 2.875727 3.714831 19 O 4.602143 3.668745 3.070518 3.167301 4.777618 11 12 13 14 15 11 C 0.000000 12 H 1.080298 0.000000 13 H 1.080151 1.801521 0.000000 14 C 2.969740 4.050015 2.737102 0.000000 15 H 4.050346 5.130608 3.765700 1.080623 0.000000 16 H 2.739265 3.766643 2.131606 1.080749 1.802756 17 O 4.121889 4.806905 4.675276 3.500503 3.859642 18 S 3.652857 4.053952 4.383323 4.115538 4.755654 19 O 3.443998 3.654226 4.050389 4.460182 5.215741 16 17 18 19 16 H 0.000000 17 O 4.301254 0.000000 18 S 4.673304 1.437935 0.000000 19 O 4.714302 2.604639 1.420575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831457 1.0756197 0.9215581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9584564264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573620375940E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 -0.000653218 -0.000593491 0.000161126 2 6 -0.007279083 -0.002404863 0.003956221 3 6 -0.004551584 -0.000574320 0.004709609 4 6 0.000164967 -0.000072831 0.000700459 5 1 0.000251356 0.000023756 -0.000070143 6 1 0.000215821 -0.000043654 -0.000171728 7 6 -0.001541341 -0.000916070 0.001148248 8 6 -0.001109247 -0.000672596 0.000885729 9 1 -0.000418608 -0.000018812 0.000395150 10 1 -0.000847694 -0.000243569 0.000425680 11 6 0.000242350 0.000042004 -0.000693524 12 1 -0.000021610 0.000001464 -0.000031893 13 1 0.000170684 0.000052835 -0.000193581 14 6 0.000479847 0.000709040 -0.000339827 15 1 -0.000064513 0.000056329 0.000042610 16 1 0.000306001 0.000139805 -0.000228900 17 8 0.007893218 0.001331782 -0.005062643 18 16 0.005163342 0.002125961 -0.006060911 19 8 0.001599310 0.001057230 0.000428318 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893218 RMS 0.002257655 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 = 0.009818352 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22007 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457124 -2.060765 0.586644 2 6 0 -1.065697 -1.431665 -0.456924 3 6 0 0.155538 0.088452 1.546730 4 6 0 0.173375 -1.271910 1.614760 5 1 0 -0.321129 -3.138487 0.602385 6 1 0 0.747592 -1.794545 2.379978 7 6 0 -1.482799 -0.013477 -0.360750 8 6 0 -0.834640 0.795113 0.706644 9 1 0 0.718854 0.701414 2.251549 10 1 0 -1.364072 -1.971639 -1.356117 11 6 0 -1.160882 2.070917 0.966769 12 1 0 -0.698176 2.654670 1.749248 13 1 0 -1.904917 2.623606 0.411929 14 6 0 -2.447388 0.457165 -1.165721 15 1 0 -2.919785 -0.136455 -1.935264 16 1 0 -2.829831 1.466637 -1.115963 17 8 0 0.838763 -0.789665 -1.246976 18 16 0 1.596707 0.133861 -0.454597 19 8 0 1.851087 1.521513 -0.612021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362043 0.000000 3 C 2.432335 2.795854 0.000000 4 C 1.441126 2.419235 1.362179 0.000000 5 H 1.086383 2.142372 3.395900 2.180263 0.000000 6 H 2.176755 3.386401 2.142547 1.090152 2.471474 7 C 2.478095 1.481378 2.516548 2.868659 3.470273 8 C 2.883220 2.523058 1.478365 2.472519 3.968346 9 H 3.432851 3.882072 1.090788 2.144075 4.306524 10 H 2.145883 1.090479 3.870362 3.417524 2.506989 11 C 4.208393 3.782069 2.449384 3.657134 5.289220 12 H 4.862621 4.658370 2.712069 4.024391 5.917612 13 H 4.906114 4.231362 3.458359 4.576149 5.978827 14 C 3.656761 2.445228 3.777375 4.193945 4.536065 15 H 4.015929 2.701980 4.651072 4.843507 4.712204 16 H 4.579429 3.456394 4.231046 4.896502 5.518466 17 O 2.580151 2.159470 3.007104 2.977387 3.206626 18 S 3.181005 3.088572 2.466646 2.878247 3.937457 19 O 4.426890 4.153667 3.096571 3.946706 5.282888 6 7 8 9 10 6 H 0.000000 7 C 3.957074 0.000000 8 C 3.465520 1.487702 0.000000 9 H 2.499426 3.490337 2.192910 0.000000 10 H 4.295217 2.199829 3.491446 4.949651 0.000000 11 C 4.536654 2.492114 1.342303 2.656992 4.666834 12 H 4.720549 3.490950 2.136258 2.464851 5.611545 13 H 5.516255 2.780184 2.139097 3.736736 4.953259 14 C 5.277317 1.341609 2.494176 4.665028 2.666254 15 H 5.900866 2.135216 3.492181 5.609913 2.474581 16 H 5.971170 2.139061 2.784534 4.951654 3.745379 17 O 3.764690 2.603365 3.021329 3.804914 2.502290 18 S 3.531935 3.084457 2.774380 2.901029 3.743271 19 O 4.600653 3.678875 3.078906 3.186620 4.805521 11 12 13 14 15 11 C 0.000000 12 H 1.080342 0.000000 13 H 1.080231 1.801557 0.000000 14 C 2.967626 4.047940 2.734359 0.000000 15 H 4.048213 5.128504 3.762607 1.080620 0.000000 16 H 2.736479 3.763617 2.128027 1.080635 1.802568 17 O 4.133059 4.816948 4.682965 3.515675 3.876481 18 S 3.657426 4.059298 4.383043 4.118850 4.760688 19 O 3.444761 3.654911 4.046066 4.462769 5.221211 16 17 18 19 16 H 0.000000 17 O 4.308903 0.000000 18 S 4.669897 1.433613 0.000000 19 O 4.708286 2.601829 1.419532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794010 1.0684241 0.9171188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4964603148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435715843719E-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 -0.000605506 -0.000596059 0.000285018 2 6 -0.006954683 -0.002256830 0.003971468 3 6 -0.004557234 -0.000672224 0.004553485 4 6 0.000136630 -0.000184190 0.000682741 5 1 0.000212078 0.000012064 -0.000057750 6 1 0.000197799 -0.000040793 -0.000145074 7 6 -0.001812365 -0.000948163 0.001351011 8 6 -0.001381726 -0.000752808 0.001099780 9 1 -0.000463765 -0.000033504 0.000423165 10 1 -0.000881933 -0.000246122 0.000476930 11 6 0.000250998 0.000075207 -0.000796682 12 1 -0.000013872 0.000010981 -0.000049727 13 1 0.000188602 0.000056755 -0.000215048 14 6 0.000524852 0.000788704 -0.000403327 15 1 -0.000055623 0.000072660 0.000027132 16 1 0.000329789 0.000145827 -0.000241010 17 8 0.007773378 0.001090130 -0.005218850 18 16 0.005381979 0.002267664 -0.006250617 19 8 0.001730604 0.001210702 0.000507357 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773378 RMS 0.002265573 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= -0.0004320068 Current lowest Hessian eigenvalue = 0.0000522994 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 = 0.007486504 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52513 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459115 -2.062546 0.587220 2 6 0 -1.086018 -1.438363 -0.444817 3 6 0 0.141914 0.086081 1.560161 4 6 0 0.173877 -1.272177 1.616978 5 1 0 -0.313910 -3.139347 0.600656 6 1 0 0.754868 -1.796499 2.375780 7 6 0 -1.488368 -0.016350 -0.356375 8 6 0 -0.839131 0.792717 0.710135 9 1 0 0.702265 0.700012 2.266546 10 1 0 -1.394998 -1.980271 -1.339260 11 6 0 -1.160116 2.071241 0.964293 12 1 0 -0.698409 2.655333 1.747157 13 1 0 -1.898443 2.625970 0.403766 14 6 0 -2.445838 0.459600 -1.167088 15 1 0 -2.921507 -0.133745 -1.934812 16 1 0 -2.818418 1.472996 -1.124611 17 8 0 0.856146 -0.787260 -1.258604 18 16 0 1.602751 0.136363 -0.461766 19 8 0 1.855091 1.524378 -0.610810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359306 0.000000 3 C 2.434018 2.802085 0.000000 4 C 1.444217 2.421972 1.359821 0.000000 5 H 1.086631 2.140681 3.395852 2.181094 0.000000 6 H 2.177954 3.387166 2.141274 1.090067 2.469128 7 C 2.477226 1.480482 2.518218 2.869543 3.471076 8 C 2.883061 2.524397 1.477947 2.472313 3.968497 9 H 3.435209 3.888713 1.090818 2.142583 4.306794 10 H 2.143356 1.090488 3.877957 3.420835 2.505092 11 C 4.209724 3.782645 2.447694 3.658412 5.291363 12 H 4.864267 4.659757 2.709643 4.025315 5.919512 13 H 4.907901 4.230712 3.457072 4.578421 5.982340 14 C 3.658672 2.443982 3.778077 4.196782 4.541195 15 H 4.017996 2.700210 4.652710 4.846920 4.718242 16 H 4.582219 3.455335 4.230260 4.899603 5.524746 17 O 2.600641 2.204130 3.036163 2.994930 3.218414 18 S 3.191687 3.116012 2.494947 2.889091 3.941143 19 O 4.433604 4.177979 3.117176 3.950979 5.284179 6 7 8 9 10 6 H 0.000000 7 C 3.957993 0.000000 8 C 3.466878 1.487797 0.000000 9 H 2.499453 3.491670 2.192467 0.000000 10 H 4.296187 2.198129 3.492631 4.958253 0.000000 11 C 4.540801 2.491977 1.342480 2.654166 4.666506 12 H 4.725038 3.490955 2.136482 2.460677 5.612489 13 H 5.521515 2.779897 2.139351 3.734026 4.950662 14 C 5.280759 1.341839 2.493279 4.664568 2.662119 15 H 5.904379 2.135213 3.491470 5.610551 2.468718 16 H 5.975844 2.139479 2.783280 4.949006 3.741290 17 O 3.773270 2.627749 3.040761 3.829143 2.549006 18 S 3.536458 3.096683 2.786924 2.927843 3.773147 19 O 4.599830 3.690162 3.088537 3.207454 4.834903 11 12 13 14 15 11 C 0.000000 12 H 1.080376 0.000000 13 H 1.080297 1.801568 0.000000 14 C 2.965342 4.045686 2.731370 0.000000 15 H 4.045896 5.126209 3.759206 1.080610 0.000000 16 H 2.733383 3.760241 2.124062 1.080552 1.802406 17 O 4.144589 4.827286 4.690563 3.530741 3.892943 18 S 3.662080 4.064467 4.382425 4.122261 4.765683 19 O 3.445502 3.655056 4.041273 4.465555 5.226685 16 17 18 19 16 H 0.000000 17 O 4.316148 0.000000 18 S 4.666121 1.430192 0.000000 19 O 4.701948 2.600230 1.418617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755769 1.0611100 0.9125055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0244504384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300089708657E-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 -0.000562348 -0.000579842 0.000379065 2 6 -0.006437239 -0.002053305 0.003854038 3 6 -0.004396827 -0.000738849 0.004253819 4 6 0.000098731 -0.000267040 0.000646620 5 1 0.000171684 0.000003066 -0.000045318 6 1 0.000175464 -0.000036361 -0.000120051 7 6 -0.001994040 -0.000939940 0.001484578 8 6 -0.001585869 -0.000791183 0.001259543 9 1 -0.000482051 -0.000046567 0.000426510 10 1 -0.000868766 -0.000234508 0.000503739 11 6 0.000254833 0.000098211 -0.000858494 12 1 -0.000003111 0.000020481 -0.000066748 13 1 0.000196061 0.000055673 -0.000224229 14 6 0.000557728 0.000817019 -0.000444124 15 1 -0.000040101 0.000084573 0.000008355 16 1 0.000336325 0.000141838 -0.000239588 17 8 0.007425919 0.000875867 -0.005142449 18 16 0.005364811 0.002310903 -0.006242167 19 8 0.001788794 0.001279963 0.000566900 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425919 RMS 0.002200520 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 = 0.005972906 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83021 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461007 -2.064365 0.588212 2 6 0 -1.105493 -1.444597 -0.432741 3 6 0 0.128354 0.083544 1.573109 4 6 0 0.174243 -1.272804 1.619130 5 1 0 -0.307857 -3.140312 0.599286 6 1 0 0.761525 -1.798291 2.372149 7 6 0 -1.494627 -0.019301 -0.351470 8 6 0 -0.844338 0.790123 0.714205 9 1 0 0.684660 0.698190 2.282106 10 1 0 -1.426554 -1.989009 -1.321435 11 6 0 -1.159308 2.071647 0.961583 12 1 0 -0.698231 2.656353 1.744394 13 1 0 -1.891602 2.628393 0.395062 14 6 0 -2.444138 0.462155 -1.168620 15 1 0 -2.922665 -0.130563 -1.935027 16 1 0 -2.806537 1.479452 -1.133448 17 8 0 0.873300 -0.785253 -1.270425 18 16 0 1.608966 0.139009 -0.469141 19 8 0 1.859344 1.527452 -0.609426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357137 0.000000 3 C 2.435340 2.807317 0.000000 4 C 1.446687 2.424338 1.357905 0.000000 5 H 1.086849 2.139335 3.395860 2.181763 0.000000 6 H 2.178947 3.387958 2.140251 1.089988 2.467315 7 C 2.476622 1.479695 2.519652 2.870481 3.471753 8 C 2.882867 2.525403 1.477532 2.472259 3.968544 9 H 3.437083 3.894429 1.090845 2.141233 4.307096 10 H 2.141194 1.090524 3.884791 3.423803 2.503228 11 C 4.211131 3.782989 2.446342 3.660065 5.293463 12 H 4.866027 4.660855 2.707753 4.026808 5.921570 13 H 4.909775 4.229949 3.456049 4.580982 5.985642 14 C 3.660952 2.443193 3.778642 4.199709 4.546093 15 H 4.020707 2.699197 4.654200 4.850525 4.724251 16 H 4.585222 3.454650 4.229373 4.902719 5.530641 17 O 2.621266 2.247680 3.065198 3.012626 3.230674 18 S 3.202755 3.142835 2.523107 2.900435 3.945845 19 O 4.440666 4.201732 3.137619 3.955687 5.286376 6 7 8 9 10 6 H 0.000000 7 C 3.958929 0.000000 8 C 3.468063 1.487853 0.000000 9 H 2.499286 3.492822 2.191940 0.000000 10 H 4.297281 2.196638 3.493764 4.966264 0.000000 11 C 4.544856 2.491708 1.342648 2.651487 4.666103 12 H 4.729568 3.490848 2.136692 2.456812 5.613302 13 H 5.526616 2.779421 2.139591 3.731454 4.948033 14 C 5.284216 1.342053 2.492379 4.663968 2.658390 15 H 5.908158 2.135258 3.490779 5.611046 2.463466 16 H 5.980290 2.139827 2.781945 4.946194 3.737635 17 O 3.782471 2.652968 3.061184 3.854435 2.596336 18 S 3.541781 3.109854 2.800527 2.955738 3.803846 19 O 4.599518 3.702446 3.099281 3.229321 4.865140 11 12 13 14 15 11 C 0.000000 12 H 1.080401 0.000000 13 H 1.080355 1.801559 0.000000 14 C 2.962940 4.043309 2.728183 0.000000 15 H 4.043452 5.123783 3.755562 1.080594 0.000000 16 H 2.730057 3.756598 2.119791 1.080492 1.802266 17 O 4.156349 4.837717 4.698033 3.545671 3.908921 18 S 3.666797 4.069388 4.381536 4.125693 4.770447 19 O 3.446226 3.654596 4.036169 4.468502 5.232002 16 17 18 19 16 H 0.000000 17 O 4.323060 0.000000 18 S 4.662054 1.427418 0.000000 19 O 4.695460 2.599579 1.417796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717373 1.0537186 0.9077572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5471321973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170113195128E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 -0.000536774 -0.000551882 0.000443191 2 6 -0.005862895 -0.001840630 0.003664456 3 6 -0.004143986 -0.000774832 0.003896073 4 6 0.000053145 -0.000317164 0.000602956 5 1 0.000135395 -0.000003113 -0.000034388 6 1 0.000153091 -0.000031426 -0.000099315 7 6 -0.002093030 -0.000905066 0.001555047 8 6 -0.001717478 -0.000794004 0.001362079 9 1 -0.000479138 -0.000056754 0.000412473 10 1 -0.000824866 -0.000214931 0.000509871 11 6 0.000255456 0.000109087 -0.000880167 12 1 0.000008717 0.000028274 -0.000080768 13 1 0.000195132 0.000051075 -0.000223107 14 6 0.000578601 0.000799800 -0.000463014 15 1 -0.000021578 0.000090896 -0.000010127 16 1 0.000329888 0.000131003 -0.000229039 17 8 0.006976652 0.000707337 -0.004931062 18 16 0.005201206 0.002286805 -0.006100553 19 8 0.001792463 0.001285523 0.000605393 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976652 RMS 0.002096116 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 = 0.005107864 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13531 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462900 -2.066210 0.589549 2 6 0 -1.124233 -1.450442 -0.420688 3 6 0 0.114902 0.080856 1.585596 4 6 0 0.174447 -1.273696 1.621231 5 1 0 -0.302815 -3.141362 0.598228 6 1 0 0.767649 -1.799939 2.368955 7 6 0 -1.501478 -0.022305 -0.346103 8 6 0 -0.850174 0.787382 0.718782 9 1 0 0.666411 0.695997 2.297940 10 1 0 -1.458237 -1.997691 -1.302909 11 6 0 -1.158456 2.072110 0.958701 12 1 0 -0.697589 2.657702 1.740998 13 1 0 -1.884530 2.630792 0.386015 14 6 0 -2.442295 0.464747 -1.170287 15 1 0 -2.923163 -0.127037 -1.935921 16 1 0 -2.794385 1.485836 -1.142333 17 8 0 0.890290 -0.783530 -1.282370 18 16 0 1.615309 0.141773 -0.476712 19 8 0 1.863813 1.530672 -0.607884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355400 0.000000 3 C 2.436362 2.811672 0.000000 4 C 1.448675 2.426364 1.356329 0.000000 5 H 1.087039 2.138254 3.395891 2.182313 0.000000 6 H 2.179779 3.388727 2.139421 1.089913 2.465924 7 C 2.476214 1.479003 2.520871 2.871430 3.472329 8 C 2.882649 2.526134 1.477131 2.472308 3.968521 9 H 3.438565 3.899300 1.090868 2.140013 4.307405 10 H 2.139342 1.090576 3.890834 3.426430 2.501461 11 C 4.212572 3.783154 2.445307 3.661966 5.295503 12 H 4.867880 4.661733 2.706367 4.028732 5.923758 13 H 4.911647 4.229100 3.455270 4.583685 5.988707 14 C 3.663436 2.442772 3.779090 4.202630 4.550719 15 H 4.023839 2.698793 4.655549 4.854209 4.730147 16 H 4.588275 3.454260 4.228418 4.905739 5.536104 17 O 2.642058 2.290321 3.094127 3.030445 3.243381 18 S 3.214196 3.169128 2.551087 2.912216 3.951414 19 O 4.448033 4.224985 3.157850 3.960732 5.289318 6 7 8 9 10 6 H 0.000000 7 C 3.959856 0.000000 8 C 3.469100 1.487874 0.000000 9 H 2.498998 3.493804 2.191374 0.000000 10 H 4.298402 2.195335 3.494797 4.973550 0.000000 11 C 4.548787 2.491336 1.342805 2.649035 4.665622 12 H 4.734112 3.490654 2.136891 2.453358 5.613968 13 H 5.531499 2.778786 2.139810 3.729100 4.945406 14 C 5.287606 1.342250 2.491490 4.663274 2.655101 15 H 5.912077 2.135340 3.490113 5.611417 2.458874 16 H 5.984443 2.140113 2.780566 4.943322 3.734440 17 O 3.792137 2.678920 3.082465 3.880431 2.643896 18 S 3.547759 3.123835 2.815071 2.984337 3.834918 19 O 4.599579 3.715569 3.110989 3.251811 4.895756 11 12 13 14 15 11 C 0.000000 12 H 1.080419 0.000000 13 H 1.080406 1.801536 0.000000 14 C 2.960481 4.040870 2.724872 0.000000 15 H 4.040950 5.121297 3.751768 1.080573 0.000000 16 H 2.726596 3.752789 2.115327 1.080450 1.802145 17 O 4.168266 4.848112 4.705393 3.560461 3.924351 18 S 3.671565 4.074019 4.380455 4.129105 4.774859 19 O 3.446949 3.653522 4.030902 4.471584 5.237062 16 17 18 19 16 H 0.000000 17 O 4.329719 0.000000 18 S 4.657785 1.425105 0.000000 19 O 4.688972 2.599655 1.417040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679319 1.0462718 0.9029024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0676429345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475347570614E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 -0.000531773 -0.000516493 0.000483814 2 6 -0.005299086 -0.001639419 0.003438486 3 6 -0.003844742 -0.000783277 0.003526095 4 6 0.000000934 -0.000338699 0.000557638 5 1 0.000104213 -0.000006899 -0.000025048 6 1 0.000132049 -0.000026491 -0.000082975 7 6 -0.002122556 -0.000853709 0.001572688 8 6 -0.001781983 -0.000769329 0.001411540 9 1 -0.000461254 -0.000063739 0.000387658 10 1 -0.000764137 -0.000192105 0.000500365 11 6 0.000252726 0.000108096 -0.000865927 12 1 0.000019878 0.000033330 -0.000090481 13 1 0.000188137 0.000044504 -0.000214076 14 6 0.000586371 0.000746243 -0.000462449 15 1 -0.000003237 0.000091556 -0.000025685 16 1 0.000314653 0.000116074 -0.000213284 17 8 0.006496011 0.000583162 -0.004654073 18 16 0.004956814 0.002218556 -0.005867581 19 8 0.001756984 0.001248638 0.000623296 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496011 RMS 0.001972286 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 = 0.004734124 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44041 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464896 -2.068066 0.591183 2 6 0 -1.142358 -1.455962 -0.408654 3 6 0 0.101595 0.078044 1.597648 4 6 0 0.174450 -1.274773 1.623295 5 1 0 -0.298676 -3.142473 0.597463 6 1 0 0.773290 -1.801458 2.366095 7 6 0 -1.508824 -0.025340 -0.340348 8 6 0 -0.856546 0.784539 0.723789 9 1 0 0.647825 0.693485 2.313821 10 1 0 -1.489701 -2.006212 -1.283902 11 6 0 -1.157564 2.072602 0.955723 12 1 0 -0.696467 2.659313 1.737060 13 1 0 -1.877344 2.633105 0.376818 14 6 0 -2.440328 0.467288 -1.172054 15 1 0 -2.922976 -0.123321 -1.937439 16 1 0 -2.782130 1.492007 -1.151170 17 8 0 0.907188 -0.781995 -1.294415 18 16 0 1.621761 0.144636 -0.484457 19 8 0 1.868470 1.533989 -0.606208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353994 0.000000 3 C 2.437144 2.815287 0.000000 4 C 1.450287 2.428092 1.355020 0.000000 5 H 1.087207 2.137379 3.395927 2.182770 0.000000 6 H 2.180481 3.389441 2.138741 1.089843 2.464852 7 C 2.475937 1.478392 2.521897 2.872349 3.472819 8 C 2.882418 2.526651 1.476753 2.472414 3.968451 9 H 3.439737 3.903427 1.090888 2.138913 4.307705 10 H 2.137755 1.090634 3.896110 3.428731 2.499833 11 C 4.214001 3.783189 2.444548 3.663992 5.297457 12 H 4.869781 4.662445 2.705419 4.030940 5.926014 13 H 4.913448 4.228196 3.454703 4.586402 5.991510 14 C 3.665973 2.442621 3.779436 4.205451 4.555024 15 H 4.027173 2.698837 4.656761 4.857852 4.735817 16 H 4.591240 3.454085 4.227430 4.908573 5.541089 17 O 2.663094 2.332261 3.122927 3.048404 3.256557 18 S 3.226018 3.194999 2.578857 2.924389 3.957742 19 O 4.455687 4.247814 3.177831 3.966048 5.292887 6 7 8 9 10 6 H 0.000000 7 C 3.960742 0.000000 8 C 3.470003 1.487870 0.000000 9 H 2.498643 3.494632 2.190804 0.000000 10 H 4.299481 2.194200 3.495712 4.980059 0.000000 11 C 4.552548 2.490891 1.342948 2.646851 4.665078 12 H 4.738602 3.490402 2.137082 2.450358 5.614495 13 H 5.536104 2.778032 2.140004 3.727008 4.942825 14 C 5.290846 1.342429 2.490629 4.662528 2.652245 15 H 5.915990 2.135446 3.489482 5.611684 2.454927 16 H 5.988245 2.140346 2.779182 4.940484 3.731692 17 O 3.802179 2.705529 3.104503 3.906875 2.691449 18 S 3.554270 3.138506 2.830431 3.013327 3.866065 19 O 4.599915 3.729384 3.123505 3.274598 4.926419 11 12 13 14 15 11 C 0.000000 12 H 1.080430 0.000000 13 H 1.080453 1.801504 0.000000 14 C 2.958031 4.038436 2.721528 0.000000 15 H 4.038458 5.118822 3.747935 1.080548 0.000000 16 H 2.723105 3.748928 2.110803 1.080422 1.802038 17 O 4.180316 4.858411 4.712701 3.575129 3.939225 18 S 3.676386 4.078348 4.379271 4.132489 4.778870 19 O 3.447697 3.651872 4.025609 4.474793 5.241833 16 17 18 19 16 H 0.000000 17 O 4.336205 0.000000 18 S 4.653404 1.423128 0.000000 19 O 4.682609 2.600284 1.416329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641986 1.0387760 0.8979604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5878378505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.668597304525E-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 -0.000545461 -0.000476894 0.000508570 2 6 -0.004774283 -0.001456789 0.003197150 3 6 -0.003527127 -0.000769071 0.003166316 4 6 -0.000056617 -0.000338659 0.000514373 5 1 0.000077403 -0.000008954 -0.000016798 6 1 0.000112428 -0.000021829 -0.000070099 7 6 -0.002097249 -0.000792915 0.001548400 8 6 -0.001789559 -0.000725289 0.001415466 9 1 -0.000433737 -0.000067702 0.000356988 10 1 -0.000696395 -0.000168969 0.000480144 11 6 0.000245625 0.000097010 -0.000821812 12 1 0.000029149 0.000035321 -0.000095384 13 1 0.000177103 0.000037159 -0.000199458 14 6 0.000579949 0.000666821 -0.000445600 15 1 0.000012634 0.000087301 -0.000036876 16 1 0.000294046 0.000099130 -0.000195216 17 8 0.006022305 0.000496319 -0.004355306 18 16 0.004675550 0.002121921 -0.005573412 19 8 0.001694238 0.001186093 0.000622557 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022305 RMS 0.001840734 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 = 0.004684032 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74552 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467093 -2.069921 0.593093 2 6 0 -1.159979 -1.461213 -0.396642 3 6 0 0.088469 0.075139 1.609286 4 6 0 0.174208 -1.275971 1.625339 5 1 0 -0.295396 -3.143628 0.596997 6 1 0 0.778459 -1.802857 2.363503 7 6 0 -1.516571 -0.028383 -0.334275 8 6 0 -0.863353 0.781642 0.729142 9 1 0 0.629153 0.690706 2.329571 10 1 0 -1.520728 -2.014510 -1.264588 11 6 0 -1.156643 2.073092 0.952726 12 1 0 -0.694892 2.661099 1.732711 13 1 0 -1.870148 2.635293 0.367651 14 6 0 -2.438268 0.469699 -1.173882 15 1 0 -2.922146 -0.119580 -1.939479 16 1 0 -2.769905 1.497851 -1.159900 17 8 0 0.924071 -0.780573 -1.306569 18 16 0 1.628316 0.147584 -0.492350 19 8 0 1.873288 1.537369 -0.604423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352845 0.000000 3 C 2.437740 2.818288 0.000000 4 C 1.451604 2.429563 1.353923 0.000000 5 H 1.087356 2.136666 3.395960 2.183153 0.000000 6 H 2.181072 3.390083 2.138176 1.089777 2.464016 7 C 2.475740 1.477852 2.522757 2.873203 3.473224 8 C 2.882176 2.527008 1.476403 2.472544 3.968347 9 H 3.440665 3.906915 1.090905 2.137928 4.307983 10 H 2.136398 1.090692 3.900680 3.430733 2.498369 11 C 4.215373 3.783136 2.444011 3.666033 5.299289 12 H 4.871670 4.663036 2.704825 4.033284 5.928263 13 H 4.915122 4.227273 3.454305 4.589025 5.994028 14 C 3.668433 2.442651 3.779696 4.208091 4.558952 15 H 4.030513 2.699177 4.657838 4.861335 4.741138 16 H 4.594009 3.454053 4.226441 4.911155 5.545557 17 O 2.684487 2.373711 3.151617 3.066562 3.270275 18 S 3.238248 3.220555 2.606387 2.936928 3.964772 19 O 4.463627 4.270289 3.197531 3.971599 5.297011 6 7 8 9 10 6 H 0.000000 7 C 3.961556 0.000000 8 C 3.470780 1.487848 0.000000 9 H 2.498260 3.495325 2.190255 0.000000 10 H 4.300477 2.193216 3.496508 4.985796 0.000000 11 C 4.556083 2.490406 1.343076 2.644950 4.664497 12 H 4.742949 3.490115 2.137262 2.447812 5.614902 13 H 5.540372 2.777209 2.140172 3.725192 4.940341 14 C 5.293858 1.342591 2.489812 4.661770 2.649793 15 H 5.919760 2.135565 3.488892 5.611869 2.451573 16 H 5.991655 2.140536 2.777836 4.937761 3.729354 17 O 3.812572 2.732741 3.127222 3.933593 2.738870 18 S 3.561232 3.153770 2.846487 3.042457 3.897113 19 O 4.600472 3.743755 3.136674 3.297427 4.956915 11 12 13 14 15 11 C 0.000000 12 H 1.080436 0.000000 13 H 1.080496 1.801467 0.000000 14 C 2.955655 4.036072 2.718249 0.000000 15 H 4.036046 5.116426 3.744178 1.080521 0.000000 16 H 2.719689 3.745133 2.106359 1.080405 1.801944 17 O 4.192516 4.868610 4.720044 3.589723 3.953589 18 S 3.681280 4.082395 4.378076 4.135862 4.782496 19 O 3.448506 3.649727 4.020408 4.478138 5.246336 16 17 18 19 16 H 0.000000 17 O 4.342601 0.000000 18 S 4.648999 1.421404 0.000000 19 O 4.676468 2.601322 1.415653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605655 1.0312263 0.8929420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1086147089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172851318717E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=7.01D-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 -0.000574025 -0.000435877 0.000524167 2 6 -0.004296998 -0.001293543 0.002952788 3 6 -0.003207845 -0.000737645 0.002826502 4 6 -0.000117887 -0.000324341 0.000475780 5 1 0.000053886 -0.000009956 -0.000009056 6 1 0.000093988 -0.000017641 -0.000059520 7 6 -0.002030753 -0.000727474 0.001492269 8 6 -0.001751889 -0.000669112 0.001382583 9 1 -0.000400590 -0.000069053 0.000323733 10 1 -0.000627764 -0.000147078 0.000453252 11 6 0.000232930 0.000078319 -0.000754706 12 1 0.000035840 0.000034487 -0.000095668 13 1 0.000163544 0.000029891 -0.000181243 14 6 0.000559007 0.000571807 -0.000415841 15 1 0.000024734 0.000079315 -0.000043333 16 1 0.000270548 0.000081647 -0.000176636 17 8 0.005575044 0.000439036 -0.004059874 18 16 0.004384990 0.002007502 -0.005241181 19 8 0.001613240 0.001109717 0.000605984 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575044 RMS 0.001708365 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 = 0.004814893 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.05064 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469588 -2.071766 0.595273 2 6 0 -1.177186 -1.466235 -0.384659 3 6 0 0.075557 0.072176 1.620520 4 6 0 0.173670 -1.277241 1.627386 5 1 0 -0.292980 -3.144816 0.596869 6 1 0 0.783131 -1.804145 2.361149 7 6 0 -1.524631 -0.031418 -0.327959 8 6 0 -0.870500 0.778727 0.734756 9 1 0 0.610603 0.687714 2.345046 10 1 0 -1.551185 -2.022554 -1.245102 11 6 0 -1.155714 2.073550 0.949793 12 1 0 -0.692920 2.662961 1.728101 13 1 0 -1.863033 2.637326 0.358681 14 6 0 -2.436160 0.471908 -1.175729 15 1 0 -2.920765 -0.115972 -1.941904 16 1 0 -2.757823 1.503282 -1.168488 17 8 0 0.941018 -0.779194 -1.318867 18 16 0 1.634982 0.150601 -0.500363 19 8 0 1.878241 1.540788 -0.602558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351899 0.000000 3 C 2.438196 2.820783 0.000000 4 C 1.452689 2.430814 1.352996 0.000000 5 H 1.087487 2.136083 3.395985 2.183475 0.000000 6 H 2.181569 3.390647 2.137703 1.089715 2.463351 7 C 2.475579 1.477374 2.523471 2.873965 3.473545 8 C 2.881926 2.527252 1.476081 2.472667 3.968215 9 H 3.441402 3.909856 1.090916 2.137053 4.308233 10 H 2.135242 1.090746 3.904609 3.432463 2.497080 11 C 4.216646 3.783028 2.443646 3.667996 5.300963 12 H 4.873481 4.663532 2.704496 4.035630 5.930422 13 H 4.916627 4.226365 3.454037 4.591471 5.996246 14 C 3.670713 2.442786 3.779884 4.210485 4.562457 15 H 4.033692 2.699684 4.658778 4.864556 4.746000 16 H 4.596504 3.454104 4.225479 4.913438 5.549482 17 O 2.706378 2.414862 3.180228 3.085009 3.284655 18 S 3.250930 3.245894 2.633648 2.949827 3.972496 19 O 4.471873 4.292471 3.216920 3.977374 5.301671 6 7 8 9 10 6 H 0.000000 7 C 3.962276 0.000000 8 C 3.471437 1.487813 0.000000 9 H 2.497877 3.495902 2.189745 0.000000 10 H 4.301370 2.192368 3.497191 4.990796 0.000000 11 C 4.559339 2.489908 1.343189 2.643322 4.663907 12 H 4.747053 3.489814 2.137430 2.445689 5.615211 13 H 5.544253 2.776362 2.140315 3.723642 4.938001 14 C 5.296580 1.342735 2.489053 4.661029 2.647703 15 H 5.923263 2.135687 3.488350 5.611988 2.448742 16 H 5.994645 2.140691 2.776564 4.935217 3.727380 17 O 3.823345 2.760524 3.150569 3.960461 2.786119 18 S 3.568604 3.169544 2.863127 3.071513 3.927963 19 O 4.601240 3.758561 3.150353 3.320092 4.987107 11 12 13 14 15 11 C 0.000000 12 H 1.080439 0.000000 13 H 1.080536 1.801426 0.000000 14 C 2.953412 4.033836 2.715129 0.000000 15 H 4.033772 5.114166 3.740607 1.080494 0.000000 16 H 2.716445 3.741512 2.102130 1.080395 1.801861 17 O 4.204908 4.878750 4.727524 3.604314 3.967545 18 S 3.686281 4.086212 4.376970 4.139269 4.785805 19 O 3.449422 3.647206 4.015409 4.481639 5.250635 16 17 18 19 16 H 0.000000 17 O 4.348993 0.000000 18 S 4.644660 1.419878 0.000000 19 O 4.670629 2.602654 1.415006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570534 1.0236106 0.8878515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6301883936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270554645465E-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=3.25D-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 -0.000613108 -0.000395884 0.000535732 2 6 -0.003866552 -0.001147972 0.002712556 3 6 -0.002896638 -0.000694083 0.002510094 4 6 -0.000181073 -0.000302181 0.000443658 5 1 0.000032785 -0.000010467 -0.000001396 6 1 0.000076522 -0.000014074 -0.000050302 7 6 -0.001934792 -0.000660693 0.001413164 8 6 -0.001680335 -0.000606743 0.001321616 9 1 -0.000364584 -0.000068239 0.000289921 10 1 -0.000561654 -0.000127095 0.000422633 11 6 0.000213680 0.000054764 -0.000671606 12 1 0.000039729 0.000031421 -0.000091982 13 1 0.000148490 0.000023174 -0.000161031 14 6 0.000524239 0.000470284 -0.000376417 15 1 0.000032601 0.000068923 -0.000045459 16 1 0.000245805 0.000064637 -0.000158495 17 8 0.005162697 0.000404318 -0.003780415 18 16 0.004101330 0.001882566 -0.004889052 19 8 0.001520860 0.001027344 0.000576782 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162697 RMS 0.001579297 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 = 0.005027765 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.35576 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472474 -2.073599 0.597739 2 6 0 -1.194048 -1.471060 -0.372716 3 6 0 0.062895 0.069185 1.631351 4 6 0 0.172783 -1.278550 1.629465 5 1 0 -0.291479 -3.146037 0.597140 6 1 0 0.787255 -1.805337 2.359035 7 6 0 -1.532925 -0.034427 -0.321467 8 6 0 -0.877893 0.775828 0.740550 9 1 0 0.592354 0.684559 2.360119 10 1 0 -1.580988 -2.030324 -1.225555 11 6 0 -1.154812 2.073946 0.947000 12 1 0 -0.690636 2.664801 1.723389 13 1 0 -1.856089 2.639190 0.350056 14 6 0 -2.434058 0.473857 -1.177552 15 1 0 -2.918966 -0.112633 -1.944564 16 1 0 -2.745984 1.508236 -1.176907 17 8 0 0.958109 -0.777803 -1.331352 18 16 0 1.641772 0.153674 -0.508470 19 8 0 1.883307 1.544231 -0.600644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351113 0.000000 3 C 2.438544 2.822861 0.000000 4 C 1.453588 2.431875 1.352209 0.000000 5 H 1.087604 2.135603 3.396002 2.183745 0.000000 6 H 2.181982 3.391131 2.137301 1.089658 2.462807 7 C 2.475423 1.476949 2.524059 2.874616 3.473780 8 C 2.881666 2.527414 1.475789 2.472764 3.968057 9 H 3.441987 3.912328 1.090924 2.136280 4.308447 10 H 2.134262 1.090795 3.907966 3.433950 2.495970 11 C 4.217784 3.782890 2.443402 3.669808 5.302449 12 H 4.875153 4.663949 2.704349 4.037862 5.932420 13 H 4.917939 4.225500 3.453859 4.593680 5.998159 14 C 3.672738 2.442967 3.780009 4.212587 4.565502 15 H 4.036585 2.700254 4.659583 4.867438 4.750315 16 H 4.598670 3.454191 4.224569 4.915394 5.552846 17 O 2.728927 2.455884 3.208801 3.103856 3.299861 18 S 3.264119 3.271095 2.660606 2.963100 3.980945 19 O 4.480460 4.314400 3.235963 3.983387 5.306882 6 7 8 9 10 6 H 0.000000 7 C 3.962884 0.000000 8 C 3.471977 1.487770 0.000000 9 H 2.497512 3.496378 2.189283 0.000000 10 H 4.302148 2.191641 3.497771 4.995104 0.000000 11 C 4.562269 2.489421 1.343285 2.641948 4.663331 12 H 4.750825 3.489516 2.137582 2.443941 5.615443 13 H 5.547710 2.775537 2.140437 3.722339 4.935848 14 C 5.298965 1.342860 2.488363 4.660331 2.645932 15 H 5.926406 2.135806 3.487861 5.612056 2.446365 16 H 5.997202 2.140817 2.775396 4.932899 3.725721 17 O 3.834576 2.788857 3.174500 3.987385 2.833199 18 S 3.576382 3.185757 2.880250 3.100310 3.958565 19 O 4.602242 3.773691 3.164407 3.342411 5.016901 11 12 13 14 15 11 C 0.000000 12 H 1.080439 0.000000 13 H 1.080570 1.801383 0.000000 14 C 2.951352 4.031776 2.712251 0.000000 15 H 4.031688 5.112090 3.737314 1.080469 0.000000 16 H 2.713454 3.738156 2.098234 1.080389 1.801787 17 O 4.217558 4.888898 4.735259 3.618992 3.981230 18 S 3.691438 4.089875 4.376058 4.142774 4.788905 19 O 3.450502 3.644446 4.010716 4.485328 5.254821 16 17 18 19 16 H 0.000000 17 O 4.355472 0.000000 18 S 4.640479 1.418513 0.000000 19 O 4.665159 2.604183 1.414385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536763 1.0159126 0.8826878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1523226636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360281094407E-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 -0.000658479 -0.000358877 0.000546655 2 6 -0.003478665 -0.001017721 0.002480450 3 6 -0.002599040 -0.000642701 0.002217703 4 6 -0.000244319 -0.000277234 0.000418973 5 1 0.000013553 -0.000010896 0.000006387 6 1 0.000059951 -0.000011231 -0.000041786 7 6 -0.001819038 -0.000594924 0.001318702 8 6 -0.001585026 -0.000542785 0.001240657 9 1 -0.000327558 -0.000065678 0.000256773 10 1 -0.000499730 -0.000109206 0.000390251 11 6 0.000187447 0.000028936 -0.000579061 12 1 0.000040923 0.000026867 -0.000085224 13 1 0.000132598 0.000017226 -0.000140072 14 6 0.000477317 0.000369607 -0.000330299 15 1 0.000036396 0.000057370 -0.000044083 16 1 0.000220849 0.000048788 -0.000141190 17 8 0.004787251 0.000386200 -0.003521817 18 16 0.003833203 0.001752296 -0.004531222 19 8 0.001422368 0.000943962 0.000538205 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787251 RMS 0.001455985 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 = 0.005259207 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.66088 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475840 -2.075422 0.600516 2 6 0 -1.210612 -1.475707 -0.360829 3 6 0 0.050522 0.066196 1.641767 4 6 0 0.171491 -1.279877 1.631613 5 1 0 -0.290971 -3.147302 0.597894 6 1 0 0.790762 -1.806448 2.357191 7 6 0 -1.541378 -0.037393 -0.314869 8 6 0 -0.885449 0.772974 0.746445 9 1 0 0.574570 0.681293 2.374671 10 1 0 -1.610072 -2.037811 -1.206045 11 6 0 -1.153978 2.074254 0.944420 12 1 0 -0.688145 2.666532 1.718729 13 1 0 -1.849409 2.640871 0.341910 14 6 0 -2.432026 0.475504 -1.179304 15 1 0 -2.916899 -0.109671 -1.947307 16 1 0 -2.734485 1.512671 -1.185122 17 8 0 0.975419 -0.776347 -1.344071 18 16 0 1.648707 0.156790 -0.516647 19 8 0 1.888465 1.547686 -0.598709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350456 0.000000 3 C 2.438809 2.824590 0.000000 4 C 1.454335 2.432773 1.351536 0.000000 5 H 1.087709 2.135209 3.396006 2.183970 0.000000 6 H 2.182323 3.391536 2.136956 1.089604 2.462349 7 C 2.475250 1.476572 2.524540 2.875149 3.473930 8 C 2.881394 2.527518 1.475526 2.472821 3.967875 9 H 3.442451 3.914394 1.090926 2.135602 4.308624 10 H 2.133438 1.090835 3.910812 3.435220 2.495034 11 C 4.218762 3.782737 2.443238 3.671417 5.303726 12 H 4.876639 4.664298 2.704312 4.039890 5.934196 13 H 4.919044 4.224703 3.453740 4.595611 5.999767 14 C 3.674459 2.443149 3.780082 4.214371 4.568071 15 H 4.039103 2.700812 4.660255 4.869929 4.754025 16 H 4.600477 3.454280 4.223725 4.917013 5.555651 17 O 2.752302 2.496918 3.237366 3.123226 3.316082 18 S 3.277884 3.296214 2.687220 2.976777 3.990185 19 O 4.489431 4.336101 3.254624 3.989668 5.312693 6 7 8 9 10 6 H 0.000000 7 C 3.963374 0.000000 8 C 3.472406 1.487725 0.000000 9 H 2.497179 3.496766 2.188876 0.000000 10 H 4.302811 2.191024 3.498257 4.998771 0.000000 11 C 4.564842 2.488963 1.343366 2.640802 4.662788 12 H 4.754193 3.489232 2.137716 2.442515 5.615611 13 H 5.550721 2.774768 2.140539 3.721255 4.933914 14 C 5.300987 1.342969 2.487750 4.659689 2.644442 15 H 5.929124 2.135916 3.487428 5.612083 2.444380 16 H 5.999325 2.140921 2.774353 4.930837 3.724334 17 O 3.846369 2.817726 3.198981 4.014279 2.880122 18 S 3.584595 3.202353 2.897762 3.128673 3.988882 19 O 4.603533 3.789045 3.178713 3.364215 5.046227 11 12 13 14 15 11 C 0.000000 12 H 1.080439 0.000000 13 H 1.080601 1.801339 0.000000 14 C 2.949510 4.029928 2.709677 0.000000 15 H 4.029827 5.110232 3.734372 1.080445 0.000000 16 H 2.710779 3.735137 2.094760 1.080385 1.801720 17 O 4.230538 4.899144 4.743371 3.633863 3.994808 18 S 3.696813 4.093481 4.375454 4.146453 4.791925 19 O 3.451809 3.641601 4.006435 4.489243 5.259000 16 17 18 19 16 H 0.000000 17 O 4.362139 0.000000 18 S 4.636555 1.417284 0.000000 19 O 4.660126 2.605830 1.413792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504432 1.0081152 0.8774457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6745234962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000210 -0.000042 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442457704230E-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 -0.000706204 -0.000326221 0.000558734 2 6 -0.003128220 -0.000900550 0.002258533 3 6 -0.002318154 -0.000586939 0.001948908 4 6 -0.000305833 -0.000253113 0.000401865 5 1 -0.000004059 -0.000011493 0.000014344 6 1 0.000044317 -0.000009167 -0.000033591 7 6 -0.001691233 -0.000531874 0.001215309 8 6 -0.001474539 -0.000480591 0.001146860 9 1 -0.000290730 -0.000061739 0.000225032 10 1 -0.000442653 -0.000093370 0.000357328 11 6 0.000154454 0.000003052 -0.000482820 12 1 0.000039744 0.000021555 -0.000076364 13 1 0.000116300 0.000012111 -0.000119319 14 6 0.000420661 0.000275232 -0.000280142 15 1 0.000036662 0.000045694 -0.000040172 16 1 0.000196315 0.000034557 -0.000124825 17 8 0.004446936 0.000379684 -0.003284432 18 16 0.003584410 0.001620551 -0.004178564 19 8 0.001321826 0.000862622 0.000493315 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446936 RMS 0.001339853 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 = 0.005466414 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96599 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479770 -2.077244 0.603642 2 6 0 -1.226899 -1.480187 -0.349020 3 6 0 0.038481 0.063233 1.651749 4 6 0 0.169741 -1.281215 1.633874 5 1 0 -0.291552 -3.148630 0.599222 6 1 0 0.793570 -1.807502 2.355668 7 6 0 -1.549922 -0.040302 -0.308227 8 6 0 -0.893087 0.770185 0.752369 9 1 0 0.557409 0.677971 2.388584 10 1 0 -1.638376 -2.045002 -1.186670 11 6 0 -1.153266 2.074452 0.942117 12 1 0 -0.685565 2.668082 1.714260 13 1 0 -1.843096 2.642357 0.334359 14 6 0 -2.430129 0.476822 -1.180941 15 1 0 -2.914725 -0.107162 -1.949995 16 1 0 -2.723419 1.516562 -1.193092 17 8 0 0.993015 -0.774784 -1.357069 18 16 0 1.655810 0.159937 -0.524874 19 8 0 1.893698 1.551143 -0.596785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349905 0.000000 3 C 2.439007 2.826023 0.000000 4 C 1.454959 2.433528 1.350959 0.000000 5 H 1.087802 2.134886 3.395998 2.184155 0.000000 6 H 2.182602 3.391867 2.136658 1.089553 2.461954 7 C 2.475048 1.476238 2.524926 2.875563 3.473998 8 C 2.881111 2.527580 1.475291 2.472832 3.967670 9 H 3.442814 3.916104 1.090923 2.135014 4.308761 10 H 2.132751 1.090865 3.913199 3.436296 2.494262 11 C 4.219566 3.782580 2.443121 3.672789 5.304782 12 H 4.877904 4.664580 2.704328 4.041654 5.935714 13 H 4.919939 4.223988 3.453655 4.597246 6.001081 14 C 3.675852 2.443305 3.780109 4.215827 4.570163 15 H 4.041199 2.701311 4.660796 4.872007 4.757108 16 H 4.601918 3.454350 4.222958 4.918299 5.557911 17 O 2.776669 2.538065 3.265945 3.143246 3.333516 18 S 3.292299 3.321286 2.713447 2.990906 4.000303 19 O 4.498841 4.357577 3.272859 3.996263 5.319174 6 7 8 9 10 6 H 0.000000 7 C 3.963746 0.000000 8 C 3.472729 1.487677 0.000000 9 H 2.496884 3.497077 2.188525 0.000000 10 H 4.303362 2.190504 3.498657 5.001849 0.000000 11 C 4.567040 2.488549 1.343432 2.639855 4.662291 12 H 4.757110 3.488970 2.137830 2.441361 5.615729 13 H 5.553282 2.774081 2.140626 3.720360 4.932218 14 C 5.302638 1.343060 2.487216 4.659115 2.643199 15 H 5.931386 2.136015 3.487051 5.612077 2.442735 16 H 6.001025 2.141005 2.773447 4.929043 3.723183 17 O 3.858847 2.847115 3.223979 4.041060 2.926894 18 S 3.593299 3.219278 2.915584 3.156435 4.018880 19 O 4.605187 3.804535 3.193162 3.385340 5.075015 11 12 13 14 15 11 C 0.000000 12 H 1.080438 0.000000 13 H 1.080626 1.801296 0.000000 14 C 2.947910 4.028314 2.707450 0.000000 15 H 4.028211 5.108610 3.731824 1.080423 0.000000 16 H 2.708457 3.732498 2.091767 1.080382 1.801659 17 O 4.243927 4.909585 4.751980 3.649034 4.008455 18 S 3.702477 4.097140 4.375275 4.150390 4.795008 19 O 3.453413 3.638830 4.002676 4.493427 5.263277 16 17 18 19 16 H 0.000000 17 O 4.369100 0.000000 18 S 4.632989 1.416174 0.000000 19 O 4.655593 2.607527 1.413229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473585 1.0002032 0.8721181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1962061827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000220 -0.000054 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517577486471E-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 -0.000752738 -0.000298620 0.000572427 2 6 -0.002810459 -0.000794705 0.002047801 3 6 -0.002055759 -0.000529451 0.001703104 4 6 -0.000363926 -0.000232052 0.000391783 5 1 -0.000020097 -0.000012366 0.000022354 6 1 0.000029723 -0.000007878 -0.000025547 7 6 -0.001557446 -0.000472749 0.001108237 8 6 -0.001355855 -0.000422414 0.001046274 9 1 -0.000254939 -0.000056759 0.000195179 10 1 -0.000390563 -0.000079463 0.000324609 11 6 0.000115580 -0.000021145 -0.000387615 12 1 0.000036626 0.000016103 -0.000066309 13 1 0.000099919 0.000007806 -0.000099482 14 6 0.000357139 0.000190794 -0.000228284 15 1 0.000034135 0.000034672 -0.000034649 16 1 0.000172608 0.000022220 -0.000109394 17 8 0.004137956 0.000380659 -0.003066155 18 16 0.003355751 0.001490261 -0.003839163 19 8 0.001222345 0.000785088 0.000444829 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137956 RMS 0.001231646 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 = 0.005617741 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.27110 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484337 -2.079077 0.607159 2 6 0 -1.242909 -1.484506 -0.337321 3 6 0 0.026818 0.060319 1.661274 4 6 0 0.167480 -1.282566 1.636294 5 1 0 -0.293319 -3.150046 0.601222 6 1 0 0.795596 -1.808526 2.354527 7 6 0 -1.558494 -0.043141 -0.301600 8 6 0 -0.900737 0.767477 0.758258 9 1 0 0.541022 0.674643 2.401746 10 1 0 -1.665832 -2.051884 -1.167534 11 6 0 -1.152733 2.074522 0.940143 12 1 0 -0.683021 2.669400 1.710103 13 1 0 -1.837259 2.643635 0.327502 14 6 0 -2.428436 0.477798 -1.182416 15 1 0 -2.912602 -0.105149 -1.952500 16 1 0 -2.712884 1.519898 -1.200761 17 8 0 1.010949 -0.773076 -1.370379 18 16 0 1.663103 0.163102 -0.533135 19 8 0 1.898990 1.554596 -0.594897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349440 0.000000 3 C 2.439151 2.827203 0.000000 4 C 1.455478 2.434160 1.350463 0.000000 5 H 1.087886 2.134621 3.395975 2.184306 0.000000 6 H 2.182825 3.392129 2.136399 1.089505 2.461603 7 C 2.474812 1.475942 2.525231 2.875864 3.473991 8 C 2.880815 2.527609 1.475083 2.472795 3.967443 9 H 3.443092 3.917503 1.090916 2.134506 4.308858 10 H 2.132183 1.090887 3.915178 3.437199 2.493642 11 C 4.220192 3.782424 2.443027 3.673911 5.305617 12 H 4.878934 4.664800 2.704359 4.043121 5.936955 13 H 4.920632 4.223363 3.453585 4.598583 6.002117 14 C 3.676916 2.443419 3.780097 4.216965 4.571799 15 H 4.042860 2.701722 4.661216 4.873670 4.759573 16 H 4.603001 3.454388 4.222272 4.919266 5.559660 17 O 2.802173 2.579383 3.294537 3.164033 3.352359 18 S 3.307437 3.346321 2.739237 3.005540 4.011397 19 O 4.508744 4.378815 3.290622 4.003227 5.326404 6 7 8 9 10 6 H 0.000000 7 C 3.964005 0.000000 8 C 3.472955 1.487630 0.000000 9 H 2.496631 3.497322 2.188228 0.000000 10 H 4.303808 2.190072 3.498977 5.004390 0.000000 11 C 4.568865 2.488184 1.343484 2.639081 4.661845 12 H 4.759560 3.488736 2.137924 2.440432 5.615802 13 H 5.555402 2.773489 2.140698 3.719629 4.930763 14 C 5.303926 1.343136 2.486763 4.658610 2.642173 15 H 5.933187 2.136101 3.486729 5.612045 2.441390 16 H 6.002325 2.141074 2.772682 4.927516 3.722237 17 O 3.872138 2.877000 3.249453 4.067635 2.973492 18 S 3.602565 3.236484 2.933640 3.183437 4.048510 19 O 4.607295 3.820076 3.207656 3.405623 5.103192 11 12 13 14 15 11 C 0.000000 12 H 1.080439 0.000000 13 H 1.080645 1.801253 0.000000 14 C 2.946558 4.026941 2.705585 0.000000 15 H 4.026846 5.107231 3.729690 1.080404 0.000000 16 H 2.706501 3.730258 2.089280 1.080379 1.801604 17 O 4.257798 4.920320 4.761198 3.664613 4.022343 18 S 3.708505 4.100969 4.375646 4.154671 4.798295 19 O 3.455385 3.636289 3.999549 4.497920 5.267756 16 17 18 19 16 H 0.000000 17 O 4.376463 0.000000 18 S 4.629890 1.415172 0.000000 19 O 4.651630 2.609223 1.412696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444229 0.9921655 0.8666975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7168357270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000235 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586166961557E-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 -0.000794931 -0.000276161 0.000587159 2 6 -0.002521437 -0.000698870 0.001848731 3 6 -0.001812983 -0.000472293 0.001479807 4 6 -0.000417056 -0.000215112 0.000387626 5 1 -0.000034474 -0.000013500 0.000030205 6 1 0.000016302 -0.000007304 -0.000017638 7 6 -0.001422347 -0.000418328 0.001001615 8 6 -0.001234504 -0.000369608 0.000943823 9 1 -0.000220823 -0.000051063 0.000167537 10 1 -0.000343369 -0.000067362 0.000292566 11 6 0.000072276 -0.000042420 -0.000297100 12 1 0.000032046 0.000010975 -0.000055831 13 1 0.000083747 0.000004257 -0.000081065 14 6 0.000289784 0.000118313 -0.000176764 15 1 0.000029601 0.000024820 -0.000028296 16 1 0.000150006 0.000011910 -0.000094886 17 8 0.003855576 0.000385782 -0.002863791 18 16 0.003146335 0.001363705 -0.003518724 19 8 0.001126249 0.000712261 0.000395025 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855576 RMS 0.001131638 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 = 0.005689683 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57620 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489599 -2.080938 0.611106 2 6 0 -1.258628 -1.488665 -0.325770 3 6 0 0.015579 0.057475 1.670316 4 6 0 0.164664 -1.283936 1.638922 5 1 0 -0.296360 -3.151578 0.603987 6 1 0 0.796762 -1.809551 2.353839 7 6 0 -1.567033 -0.045899 -0.295043 8 6 0 -0.908336 0.764865 0.764054 9 1 0 0.525547 0.671363 2.414055 10 1 0 -1.692361 -2.058443 -1.148747 11 6 0 -1.152443 2.074452 0.938542 12 1 0 -0.680640 2.670451 1.706355 13 1 0 -1.832009 2.644692 0.321418 14 6 0 -2.427012 0.478435 -1.183688 15 1 0 -2.910675 -0.103647 -1.954720 16 1 0 -2.702974 1.522686 -1.208064 17 8 0 1.029255 -0.771196 -1.384016 18 16 0 1.670607 0.166273 -0.541417 19 8 0 1.904329 1.558037 -0.593071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349048 0.000000 3 C 2.439250 2.828164 0.000000 4 C 1.455912 2.434685 1.350036 0.000000 5 H 1.087962 2.134406 3.395937 2.184427 0.000000 6 H 2.183001 3.392330 2.136174 1.089461 2.461287 7 C 2.474541 1.475680 2.525466 2.876062 3.473918 8 C 2.880508 2.527611 1.474900 2.472713 3.967198 9 H 3.443299 3.918627 1.090905 2.134072 4.308916 10 H 2.131719 1.090900 3.916795 3.437951 2.493159 11 C 4.220645 3.782270 2.442942 3.674789 5.306242 12 H 4.879730 4.664959 2.704378 4.044288 5.937921 13 H 4.921135 4.222826 3.453520 4.599635 6.002900 14 C 3.677668 2.443486 3.780052 4.217803 4.573013 15 H 4.044101 2.702038 4.661524 4.874942 4.761461 16 H 4.603751 3.454390 4.221664 4.919940 5.560941 17 O 2.828932 2.620888 3.323127 3.185683 3.372778 18 S 3.323366 3.371311 2.764546 3.020737 4.023561 19 O 4.519190 4.399788 3.307867 4.010616 5.334459 6 7 8 9 10 6 H 0.000000 7 C 3.964161 0.000000 8 C 3.473096 1.487584 0.000000 9 H 2.496421 3.497508 2.187982 0.000000 10 H 4.304160 2.189715 3.499224 5.006447 0.000000 11 C 4.570334 2.487872 1.343523 2.638456 4.661450 12 H 4.761551 3.488530 2.137998 2.439688 5.615837 13 H 5.557109 2.772998 2.140759 3.719036 4.929540 14 C 5.304875 1.343198 2.486386 4.658173 2.641341 15 H 5.934550 2.136174 3.486460 5.611992 2.440309 16 H 6.003259 2.141128 2.772052 4.926241 3.721471 17 O 3.886361 2.907340 3.275354 4.093903 3.019859 18 S 3.612478 3.253925 2.951866 3.209532 4.077715 19 O 4.609950 3.835594 3.222110 3.424915 5.130680 11 12 13 14 15 11 C 0.000000 12 H 1.080439 0.000000 13 H 1.080660 1.801212 0.000000 14 C 2.945447 4.025804 2.704079 0.000000 15 H 4.025725 5.106089 3.727960 1.080388 0.000000 16 H 2.704905 3.728410 2.087293 1.080375 1.801553 17 O 4.272212 4.931436 4.771124 3.680691 4.036629 18 S 3.714975 4.105088 4.376684 4.159379 4.801919 19 O 3.457799 3.634129 3.997166 4.502764 5.272527 16 17 18 19 16 H 0.000000 17 O 4.384334 0.000000 18 S 4.627363 1.414268 0.000000 19 O 4.648301 2.610876 1.412198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416339 0.9839967 0.8611775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2360384711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648762973390E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 -0.000830077 -0.000258370 0.000601652 2 6 -0.002258107 -0.000612177 0.001661639 3 6 -0.001590631 -0.000417083 0.001278685 4 6 -0.000463890 -0.000202413 0.000387939 5 1 -0.000047040 -0.000014786 0.000037628 6 1 0.000004185 -0.000007339 -0.000009947 7 6 -0.001289489 -0.000369061 0.000898552 8 6 -0.001114753 -0.000322806 0.000843337 9 1 -0.000188907 -0.000044971 0.000142334 10 1 -0.000300866 -0.000056891 0.000261558 11 6 0.000026417 -0.000060037 -0.000213874 12 1 0.000026482 0.000006465 -0.000045529 13 1 0.000068097 0.000001393 -0.000064397 14 6 0.000221542 0.000058499 -0.000127353 15 1 0.000023812 0.000016415 -0.000021731 16 1 0.000128721 0.000003638 -0.000081325 17 8 0.003594870 0.000392411 -0.002673937 18 16 0.002954430 0.001242592 -0.003220930 19 8 0.001035203 0.000644522 0.000345698 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594870 RMS 0.001039758 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 = 0.005668854 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88130 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495595 -2.082843 0.615518 2 6 0 -1.274024 -1.492659 -0.314412 3 6 0 0.004803 0.054716 1.678855 4 6 0 0.161257 -1.285340 1.641804 5 1 0 -0.300737 -3.153254 0.607592 6 1 0 0.796996 -1.810611 2.353675 7 6 0 -1.575484 -0.048568 -0.288603 8 6 0 -0.915826 0.762354 0.769711 9 1 0 0.511104 0.668177 2.425425 10 1 0 -1.717881 -2.064662 -1.130425 11 6 0 -1.152455 2.074236 0.937343 12 1 0 -0.678542 2.671220 1.703091 13 1 0 -1.827451 2.645517 0.316163 14 6 0 -2.425915 0.478744 -1.184718 15 1 0 -2.909074 -0.102643 -1.956570 16 1 0 -2.693780 1.524945 -1.214932 17 8 0 1.047941 -0.769121 -1.397979 18 16 0 1.678338 0.169437 -0.549712 19 8 0 1.909704 1.561460 -0.591332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348717 0.000000 3 C 2.439312 2.828936 0.000000 4 C 1.456272 2.435116 1.349667 0.000000 5 H 1.088031 2.134233 3.395884 2.184521 0.000000 6 H 2.183138 3.392477 2.135977 1.089419 2.460998 7 C 2.474241 1.475448 2.525642 2.876169 3.473790 8 C 2.880194 2.527590 1.474738 2.472591 3.966939 9 H 3.443446 3.919516 1.090891 2.133703 4.308937 10 H 2.131345 1.090905 3.918094 3.438569 2.492796 11 C 4.220941 3.782118 2.442857 3.675440 5.306676 12 H 4.880308 4.665063 2.704375 4.045169 5.938632 13 H 4.921467 4.222370 3.453453 4.600426 6.003459 14 C 3.678140 2.443505 3.779979 4.218374 4.573856 15 H 4.044961 2.702262 4.661733 4.875859 4.762832 16 H 4.604204 3.454357 4.221128 4.920354 5.561815 17 O 2.857016 2.662545 3.351679 3.208266 3.394899 18 S 3.340137 3.396229 2.789335 3.036553 4.036876 19 O 4.530221 4.420459 3.324556 4.018487 5.343407 6 7 8 9 10 6 H 0.000000 7 C 3.964226 0.000000 8 C 3.473162 1.487539 0.000000 9 H 2.496253 3.497645 2.187782 0.000000 10 H 4.304428 2.189424 3.499404 5.008079 0.000000 11 C 4.571476 2.487608 1.343551 2.637957 4.661100 12 H 4.763117 3.488352 2.138053 2.439099 5.615836 13 H 5.558440 2.772601 2.140810 3.718561 4.928529 14 C 5.305518 1.343247 2.486080 4.657800 2.640677 15 H 5.935514 2.136235 3.486240 5.611922 2.439462 16 H 6.003866 2.141171 2.771547 4.925193 3.720860 17 O 3.901613 2.938073 3.301618 4.119763 3.065906 18 S 3.623122 3.271554 2.970205 3.234597 4.106425 19 O 4.613247 3.851023 3.236453 3.443089 5.157398 11 12 13 14 15 11 C 0.000000 12 H 1.080441 0.000000 13 H 1.080670 1.801173 0.000000 14 C 2.944561 4.024886 2.702907 0.000000 15 H 4.024829 5.105165 3.726608 1.080375 0.000000 16 H 2.703644 3.726928 2.085775 1.080371 1.801506 17 O 4.287209 4.943008 4.781832 3.697340 4.051442 18 S 3.721960 4.109614 4.378501 4.164589 4.805999 19 O 3.460723 3.632487 3.995630 4.507990 5.277664 16 17 18 19 16 H 0.000000 17 O 4.392803 0.000000 18 S 4.625509 1.413453 0.000000 19 O 4.645673 2.612456 1.411733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389868 0.9756983 0.8555544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7536757319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705894620893E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-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 -0.000856023 -0.000244375 0.000614190 2 6 -0.002018134 -0.000534061 0.001486880 3 6 -0.001389295 -0.000365135 0.001099478 4 6 -0.000503318 -0.000193351 0.000391095 5 1 -0.000057647 -0.000016055 0.000044333 6 1 -0.000006527 -0.000007832 -0.000002606 7 6 -0.001161588 -0.000325037 0.000801234 8 6 -0.000999820 -0.000282080 0.000747684 9 1 -0.000159647 -0.000038811 0.000119715 10 1 -0.000262823 -0.000047939 0.000231898 11 6 -0.000019892 -0.000073706 -0.000139600 12 1 0.000020382 0.000002723 -0.000035822 13 1 0.000053288 -0.000000860 -0.000049668 14 6 0.000155118 0.000011055 -0.000081506 15 1 0.000017415 0.000009545 -0.000015396 16 1 0.000108944 -0.000002689 -0.000068780 17 8 0.003351241 0.000398514 -0.002493557 18 16 0.002778040 0.001128230 -0.002947717 19 8 0.000950286 0.000581864 0.000298146 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351241 RMS 0.000955682 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 = 0.005552175 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.18639 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502340 -2.084806 0.620415 2 6 0 -1.289059 -1.496487 -0.303293 3 6 0 -0.005479 0.052056 1.686880 4 6 0 0.157237 -1.286792 1.644980 5 1 0 -0.306480 -3.155094 0.612090 6 1 0 0.796246 -1.811737 2.354097 7 6 0 -1.583800 -0.051141 -0.282321 8 6 0 -0.923163 0.759950 0.775191 9 1 0 0.497778 0.665129 2.435798 10 1 0 -1.742312 -2.070527 -1.112682 11 6 0 -1.152824 2.073873 0.936565 12 1 0 -0.676837 2.671708 1.700363 13 1 0 -1.823677 2.646100 0.311768 14 6 0 -2.425194 0.478750 -1.185475 15 1 0 -2.907904 -0.102107 -1.957992 16 1 0 -2.685380 1.526704 -1.221297 17 8 0 1.066992 -0.766841 -1.412246 18 16 0 1.686310 0.172585 -0.558017 19 8 0 1.915109 1.564858 -0.589698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348437 0.000000 3 C 2.439343 2.829549 0.000000 4 C 1.456571 2.435469 1.349350 0.000000 5 H 1.088093 2.134095 3.395819 2.184593 0.000000 6 H 2.183241 3.392579 2.135805 1.089379 2.460732 7 C 2.473921 1.475242 2.525768 2.876201 3.473621 8 C 2.879876 2.527552 1.474597 2.472438 3.966670 9 H 3.443544 3.920203 1.090874 2.133391 4.308927 10 H 2.131047 1.090904 3.919119 3.439073 2.492536 11 C 4.221100 3.781967 2.442769 3.675892 5.306946 12 H 4.880692 4.665115 2.704345 4.045796 5.939118 13 H 4.921653 4.221984 3.453382 4.600991 6.003827 14 C 3.678373 2.443483 3.779883 4.218716 4.574386 15 H 4.045493 2.702404 4.661859 4.876471 4.763765 16 H 4.604408 3.454292 4.220658 4.920546 5.562347 17 O 2.886442 2.704281 3.380143 3.231815 3.418788 18 S 3.357783 3.421039 2.813581 3.053038 4.051396 19 O 4.541859 4.440783 3.340664 4.026886 5.353288 6 7 8 9 10 6 H 0.000000 7 C 3.964217 0.000000 8 C 3.473167 1.487495 0.000000 9 H 2.496122 3.497740 2.187620 0.000000 10 H 4.304626 2.189188 3.499524 5.009344 0.000000 11 C 4.572334 2.487389 1.343569 2.637565 4.660789 12 H 4.764307 3.488198 2.138092 2.438636 5.615803 13 H 5.559444 2.772290 2.140852 3.718186 4.927702 14 C 5.305900 1.343285 2.485837 4.657481 2.640158 15 H 5.936133 2.136287 3.486062 5.611837 2.438817 16 H 6.004194 2.141203 2.771152 4.924343 3.720382 17 O 3.917965 2.969118 3.328167 4.145116 3.111514 18 S 3.634578 3.289329 2.988610 3.258548 4.134567 19 O 4.617269 3.866303 3.250629 3.460053 5.183267 11 12 13 14 15 11 C 0.000000 12 H 1.080444 0.000000 13 H 1.080675 1.801136 0.000000 14 C 2.943874 4.024162 2.702031 0.000000 15 H 4.024134 5.104437 3.725588 1.080364 0.000000 16 H 2.702682 3.725772 2.084675 1.080365 1.801462 17 O 4.302807 4.955088 4.793366 3.714605 4.066880 18 S 3.729524 4.114652 4.381188 4.170361 4.810632 19 O 3.464216 3.631485 3.995028 4.513626 5.283224 16 17 18 19 16 H 0.000000 17 O 4.401944 0.000000 18 S 4.624419 1.412722 0.000000 19 O 4.643799 2.613945 1.411303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364750 0.9672783 0.8498279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2698703872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000306 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758068548714E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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 -0.000871308 -0.000233062 0.000623017 2 6 -0.001799748 -0.000464136 0.001324834 3 6 -0.001209355 -0.000317479 0.000941852 4 6 -0.000534572 -0.000186895 0.000395478 5 1 -0.000066152 -0.000017118 0.000050048 6 1 -0.000015764 -0.000008613 0.000004220 7 6 -0.001040661 -0.000286166 0.000711104 8 6 -0.000892058 -0.000247117 0.000658902 9 1 -0.000133400 -0.000032890 0.000099739 10 1 -0.000228973 -0.000040362 0.000203892 11 6 -0.000064525 -0.000083497 -0.000075160 12 1 0.000014143 -0.000000227 -0.000026988 13 1 0.000039651 -0.000002577 -0.000036939 14 6 0.000092810 -0.000024996 -0.000040368 15 1 0.000010967 0.000004156 -0.000009602 16 1 0.000090823 -0.000007254 -0.000057326 17 8 0.003120776 0.000402619 -0.002320335 18 16 0.002615245 0.001021469 -0.002699583 19 8 0.000872104 0.000524143 0.000253218 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120776 RMS 0.000878905 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 = 0.005349434 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49147 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509823 -2.086838 0.625804 2 6 0 -1.303693 -1.500146 -0.292458 3 6 0 -0.015254 0.049501 1.694394 4 6 0 0.152594 -1.288305 1.648482 5 1 0 -0.313574 -3.157112 0.617500 6 1 0 0.794479 -1.812956 2.355157 7 6 0 -1.591940 -0.053615 -0.276230 8 6 0 -0.930314 0.757653 0.780469 9 1 0 0.485614 0.662249 2.445152 10 1 0 -1.765586 -2.076028 -1.095622 11 6 0 -1.153594 2.073364 0.936212 12 1 0 -0.675619 2.671925 1.698202 13 1 0 -1.820750 2.646441 0.308241 14 6 0 -2.424885 0.478481 -1.185939 15 1 0 -2.907241 -0.101993 -1.958951 16 1 0 -2.677835 1.528003 -1.227105 17 8 0 1.086368 -0.764352 -1.426773 18 16 0 1.694530 0.175706 -0.566332 19 8 0 1.920541 1.568221 -0.588189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348200 0.000000 3 C 2.439350 2.830029 0.000000 4 C 1.456819 2.435754 1.349076 0.000000 5 H 1.088150 2.133986 3.395742 2.184645 0.000000 6 H 2.183318 3.392646 2.135655 1.089342 2.460485 7 C 2.473588 1.475060 2.525853 2.876174 3.473423 8 C 2.879559 2.527497 1.474474 2.472262 3.966398 9 H 3.443602 3.920724 1.090855 2.133130 4.308889 10 H 2.130813 1.090897 3.919914 3.439481 2.492362 11 C 4.221146 3.781816 2.442679 3.676176 5.307079 12 H 4.880916 4.665124 2.704293 4.046211 5.939416 13 H 4.921717 4.221655 3.453308 4.601365 6.004036 14 C 3.678415 2.443429 3.779771 4.218871 4.574665 15 H 4.045761 2.702480 4.661918 4.876833 4.764343 16 H 4.604413 3.454203 4.220244 4.920561 5.562607 17 O 2.917168 2.745990 3.408462 3.256326 3.444444 18 S 3.376309 3.445697 2.837283 3.070227 4.067138 19 O 4.554108 4.460720 3.356188 4.035849 5.364115 6 7 8 9 10 6 H 0.000000 7 C 3.964149 0.000000 8 C 3.473123 1.487454 0.000000 9 H 2.496024 3.497801 2.187492 0.000000 10 H 4.304766 2.188998 3.499592 5.010303 0.000000 11 C 4.572951 2.487207 1.343579 2.637261 4.660508 12 H 4.765179 3.488064 2.138116 2.438277 5.615740 13 H 5.560172 2.772050 2.140887 3.717892 4.927026 14 C 5.306068 1.343314 2.485647 4.657209 2.639763 15 H 5.936469 2.136330 3.485923 5.611743 2.438346 16 H 6.004296 2.141225 2.770852 4.923658 3.720018 17 O 3.935450 3.000372 3.354911 4.169880 3.156549 18 S 3.646912 3.307209 3.007049 3.281347 4.162073 19 O 4.622084 3.881390 3.264601 3.475767 5.208221 11 12 13 14 15 11 C 0.000000 12 H 1.080446 0.000000 13 H 1.080677 1.801102 0.000000 14 C 2.943358 4.023605 2.701408 0.000000 15 H 4.023609 5.103874 3.724851 1.080354 0.000000 16 H 2.701975 3.724895 2.083934 1.080359 1.801421 17 O 4.319000 4.967702 4.805738 3.732497 4.082995 18 S 3.737721 4.120295 4.384815 4.176741 4.815891 19 O 3.468324 3.631224 3.995422 4.519686 5.289243 16 17 18 19 16 H 0.000000 17 O 4.411801 0.000000 18 S 4.624165 1.412065 0.000000 19 O 4.642724 2.615332 1.410907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2340901 0.9587504 0.8440015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7849850376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805757366948E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000875176 -0.000223278 0.000626549 2 6 -0.001601540 -0.000402087 0.001175886 3 6 -0.001050846 -0.000274861 0.000805256 4 6 -0.000557230 -0.000181839 0.000399621 5 1 -0.000072498 -0.000017810 0.000054539 6 1 -0.000023505 -0.000009502 0.000010381 7 6 -0.000928208 -0.000252131 0.000628972 8 6 -0.000793102 -0.000217351 0.000578294 9 1 -0.000110436 -0.000027473 0.000082412 10 1 -0.000199025 -0.000034023 0.000177828 11 6 -0.000105564 -0.000089765 -0.000020791 12 1 0.000008105 -0.000002426 -0.000019179 13 1 0.000027463 -0.000003845 -0.000026189 14 6 0.000036474 -0.000051096 -0.000004658 15 1 0.000004888 0.000000109 -0.000004539 16 1 0.000074489 -0.000010294 -0.000047042 17 8 0.002900480 0.000403753 -0.002152866 18 16 0.002464400 0.000922867 -0.002475829 19 8 0.000800831 0.000471051 0.000211354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900480 RMS 0.000808818 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 = 0.005082708 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79655 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518007 -2.088942 0.631672 2 6 0 -1.317892 -1.503634 -0.281948 3 6 0 -0.024529 0.047056 1.701418 4 6 0 0.147336 -1.289889 1.652334 5 1 0 -0.321959 -3.159309 0.623808 6 1 0 0.791689 -1.814289 2.356891 7 6 0 -1.599872 -0.055989 -0.270353 8 6 0 -0.937259 0.755459 0.785533 9 1 0 0.474603 0.659555 2.453504 10 1 0 -1.787654 -2.081164 -1.079329 11 6 0 -1.154793 2.072718 0.936279 12 1 0 -0.674955 2.671890 1.696620 13 1 0 -1.818705 2.646543 0.305560 14 6 0 -2.425007 0.477973 -1.186099 15 1 0 -2.907134 -0.102247 -1.959434 16 1 0 -2.671183 1.528888 -1.232314 17 8 0 1.106008 -0.761656 -1.441506 18 16 0 1.703006 0.178791 -0.574663 19 8 0 1.925999 1.571542 -0.586822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347999 0.000000 3 C 2.439337 2.830400 0.000000 4 C 1.457023 2.435985 1.348840 0.000000 5 H 1.088201 2.133901 3.395656 2.184681 0.000000 6 H 2.183373 3.392684 2.135524 1.089306 2.460257 7 C 2.473254 1.474898 2.525906 2.876104 3.473210 8 C 2.879248 2.527430 1.474366 2.472072 3.966127 9 H 3.443629 3.921112 1.090836 2.132911 4.308830 10 H 2.130632 1.090887 3.920521 3.439809 2.492255 11 C 4.221101 3.781662 2.442588 3.676330 5.307104 12 H 4.881012 4.665094 2.704225 4.046458 5.939564 13 H 4.921685 4.221368 3.453233 4.601588 6.004119 14 C 3.678314 2.443350 3.779647 4.218884 4.574756 15 H 4.045827 2.702506 4.661924 4.877002 4.764651 16 H 4.604271 3.454097 4.219879 4.920442 5.562664 17 O 2.949099 2.787544 3.436582 3.281756 3.471794 18 S 3.395697 3.470167 2.860468 3.088146 4.084082 19 O 4.566951 4.480233 3.371151 4.045399 5.375862 6 7 8 9 10 6 H 0.000000 7 C 3.964038 0.000000 8 C 3.473044 1.487414 0.000000 9 H 2.495953 3.497835 2.187391 0.000000 10 H 4.304863 2.188845 3.499617 5.011014 0.000000 11 C 4.573374 2.487056 1.343583 2.637031 4.660250 12 H 4.765796 3.487948 2.138128 2.438001 5.615650 13 H 5.560678 2.771866 2.140915 3.717667 4.926469 14 C 5.306070 1.343336 2.485503 4.656975 2.639470 15 H 5.936585 2.136368 3.485816 5.611640 2.438018 16 H 6.004224 2.141240 2.770630 4.923105 3.719745 17 O 3.954068 3.031725 3.381757 4.193997 3.200868 18 S 3.660175 3.325166 3.025505 3.303014 4.188890 19 O 4.627739 3.896251 3.278352 3.490251 5.232212 11 12 13 14 15 11 C 0.000000 12 H 1.080449 0.000000 13 H 1.080676 1.801070 0.000000 14 C 2.942982 4.023186 2.700990 0.000000 15 H 4.023223 5.103449 3.724342 1.080346 0.000000 16 H 2.701478 3.724249 2.083490 1.080352 1.801382 17 O 4.335753 4.980853 4.818922 3.750997 4.099802 18 S 3.746588 4.126617 4.389424 4.183761 4.821821 19 O 3.473081 3.631781 3.996846 4.526177 5.295734 16 17 18 19 16 H 0.000000 17 O 4.422389 0.000000 18 S 4.624803 1.411476 0.000000 19 O 4.642474 2.616616 1.410542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318232 0.9501323 0.8380821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2995575595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849391695857E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.98D-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=7.35D-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 -0.000867613 -0.000213972 0.000623669 2 6 -0.001422277 -0.000347593 0.001040265 3 6 -0.000913431 -0.000237693 0.000688838 4 6 -0.000571272 -0.000177075 0.000402322 5 1 -0.000076702 -0.000018022 0.000057664 6 1 -0.000029763 -0.000010346 0.000015739 7 6 -0.000825243 -0.000222517 0.000555184 8 6 -0.000703962 -0.000192091 0.000506616 9 1 -0.000090868 -0.000022747 0.000067663 10 1 -0.000172667 -0.000028757 0.000153948 11 6 -0.000141463 -0.000093011 0.000023728 12 1 0.000002536 -0.000003983 -0.000012455 13 1 0.000016942 -0.000004743 -0.000017321 14 6 -0.000012573 -0.000068853 0.000025238 15 1 -0.000000514 -0.000002795 -0.000000297 16 1 0.000060013 -0.000012095 -0.000037962 17 8 0.002688371 0.000401380 -0.001990634 18 16 0.002324159 0.000832633 -0.002274905 19 8 0.000736324 0.000422279 0.000172700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688371 RMS 0.000744771 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 = 0.004781833 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10164 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526832 -2.091119 0.637991 2 6 0 -1.331626 -1.506955 -0.271791 3 6 0 -0.033336 0.044717 1.707989 4 6 0 0.141483 -1.291551 1.656546 5 1 0 -0.331531 -3.161676 0.630962 6 1 0 0.787890 -1.815749 2.359316 7 6 0 -1.607579 -0.058265 -0.264701 8 6 0 -0.943994 0.753363 0.790382 9 1 0 0.464685 0.657053 2.460915 10 1 0 -1.808493 -2.085940 -1.063866 11 6 0 -1.156434 2.071945 0.936750 12 1 0 -0.674889 2.671630 1.695610 13 1 0 -1.817539 2.646418 0.303682 14 6 0 -2.425564 0.477260 -1.185954 15 1 0 -2.907595 -0.102810 -1.959452 16 1 0 -2.665439 1.529406 -1.236904 17 8 0 1.125836 -0.758763 -1.456378 18 16 0 1.711742 0.181834 -0.583018 19 8 0 1.931486 1.574813 -0.585614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347830 0.000000 3 C 2.439309 2.830684 0.000000 4 C 1.457191 2.436172 1.348636 0.000000 5 H 1.088248 2.133836 3.395565 2.184704 0.000000 6 H 2.183411 3.392703 2.135410 1.089272 2.460046 7 C 2.472925 1.474755 2.525935 2.876004 3.472991 8 C 2.878945 2.527352 1.474272 2.471876 3.965861 9 H 3.443633 3.921396 1.090816 2.132728 4.308756 10 H 2.130493 1.090876 3.920977 3.440073 2.492201 11 C 4.220990 3.781506 2.442501 3.676384 5.307048 12 H 4.881009 4.665034 2.704148 4.046577 5.939598 13 H 4.921579 4.221112 3.453159 4.601696 6.004106 14 C 3.678115 2.443256 3.779518 4.218795 4.574715 15 H 4.045753 2.702498 4.661893 4.877030 4.764767 16 H 4.604028 3.453981 4.219556 4.920229 5.562580 17 O 2.982090 2.828808 3.464459 3.308037 3.500699 18 S 3.415903 3.494419 2.883195 3.106803 4.102167 19 O 4.580348 4.499297 3.385607 4.055543 5.388472 6 7 8 9 10 6 H 0.000000 7 C 3.963898 0.000000 8 C 3.472940 1.487376 0.000000 9 H 2.495904 3.497848 2.187311 0.000000 10 H 4.304926 2.188721 3.499606 5.011530 0.000000 11 C 4.573648 2.486928 1.343582 2.636858 4.660006 12 H 4.766215 3.487844 2.138130 2.437794 5.615536 13 H 5.561010 2.771724 2.140938 3.717495 4.926002 14 C 5.305952 1.343352 2.485396 4.656772 2.639257 15 H 5.936542 2.136400 3.485735 5.611533 2.437807 16 H 6.004027 2.141249 2.770470 4.922655 3.719547 17 O 3.973783 3.063062 3.408614 4.217445 3.244342 18 S 3.674395 3.343182 3.043979 3.323630 4.214983 19 O 4.634257 3.910871 3.291889 3.503588 5.255215 11 12 13 14 15 11 C 0.000000 12 H 1.080452 0.000000 13 H 1.080673 1.801041 0.000000 14 C 2.942718 4.022877 2.700734 0.000000 15 H 4.022948 5.103134 3.724011 1.080339 0.000000 16 H 2.701151 3.723789 2.083280 1.080346 1.801346 17 O 4.353013 4.994520 4.832859 3.770056 4.117271 18 S 3.756148 4.133671 4.395024 4.191434 4.828444 19 O 3.478503 3.633206 3.999297 4.533092 5.302694 16 17 18 19 16 H 0.000000 17 O 4.433695 0.000000 18 S 4.626363 1.410945 0.000000 19 O 4.643055 2.617800 1.410206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296647 0.9414433 0.8320789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8142109707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000396 -0.000137 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889356420862E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=6.50D-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=2.16D-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=7.24D-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 -0.000849263 -0.000204366 0.000613839 2 6 -0.001260806 -0.000300214 0.000917960 3 6 -0.000796296 -0.000206039 0.000591386 4 6 -0.000577050 -0.000171740 0.000402709 5 1 -0.000078857 -0.000017720 0.000059363 6 1 -0.000034612 -0.000011019 0.000020216 7 6 -0.000732310 -0.000196836 0.000489719 8 6 -0.000625108 -0.000170637 0.000444101 9 1 -0.000074672 -0.000018814 0.000055389 10 1 -0.000149571 -0.000024407 0.000132418 11 6 -0.000171160 -0.000093806 0.000058988 12 1 -0.000002385 -0.000005009 -0.000006813 13 1 0.000008198 -0.000005344 -0.000010197 14 6 -0.000053594 -0.000079921 0.000049336 15 1 -0.000005044 -0.000004756 0.000003101 16 1 0.000047427 -0.000012934 -0.000030094 17 8 0.002483459 0.000395361 -0.001833914 18 16 0.002193425 0.000750655 -0.002094686 19 8 0.000678217 0.000377543 0.000137181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483459 RMS 0.000686129 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 = 0.004475450 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.40673 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536219 -2.093359 0.644716 2 6 0 -1.344880 -1.510111 -0.262008 3 6 0 -0.041728 0.042476 1.714165 4 6 0 0.135065 -1.293290 1.661121 5 1 0 -0.342150 -3.164191 0.638879 6 1 0 0.783122 -1.817341 2.362431 7 6 0 -1.615054 -0.060449 -0.259274 8 6 0 -0.950530 0.751355 0.795032 9 1 0 0.455745 0.654736 2.467487 10 1 0 -1.828105 -2.090369 -1.049266 11 6 0 -1.158514 2.071059 0.937601 12 1 0 -0.675440 2.671170 1.695155 13 1 0 -1.817215 2.646086 0.302542 14 6 0 -2.426547 0.476377 -1.185515 15 1 0 -2.908612 -0.103627 -1.959032 16 1 0 -2.660590 1.529607 -1.240873 17 8 0 1.145766 -0.755686 -1.471322 18 16 0 1.720744 0.184831 -0.591409 19 8 0 1.937010 1.578026 -0.584579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347686 0.000000 3 C 2.439269 2.830899 0.000000 4 C 1.457330 2.436323 1.348459 0.000000 5 H 1.088291 2.133786 3.395468 2.184715 0.000000 6 H 2.183436 3.392707 2.135310 1.089240 2.459852 7 C 2.472611 1.474626 2.525947 2.875888 3.472776 8 C 2.878654 2.527267 1.474189 2.471680 3.965603 9 H 3.443619 3.921601 1.090796 2.132573 4.308670 10 H 2.130388 1.090863 3.921317 3.440286 2.492186 11 C 4.220830 3.781345 2.442418 3.676366 5.306931 12 H 4.880936 4.664949 2.704067 4.046606 5.939548 13 H 4.921420 4.220876 3.453088 4.601719 6.004020 14 C 3.677857 2.443155 3.779388 4.218639 4.574589 15 H 4.045588 2.702470 4.661838 4.876963 4.764758 16 H 4.603725 3.453862 4.219270 4.919960 5.562407 17 O 3.015967 2.869654 3.492067 3.335076 3.530968 18 S 3.436864 3.518435 2.905554 3.126198 4.121297 19 O 4.594245 4.517903 3.399638 4.066279 5.401855 6 7 8 9 10 6 H 0.000000 7 C 3.963742 0.000000 8 C 3.472821 1.487340 0.000000 9 H 2.495871 3.497845 2.187247 0.000000 10 H 4.304966 2.188620 3.499568 5.011899 0.000000 11 C 4.573810 2.486818 1.343577 2.636732 4.659772 12 H 4.766486 3.487751 2.138126 2.437639 5.615402 13 H 5.561212 2.771613 2.140957 3.717366 4.925598 14 C 5.305756 1.343364 2.485319 4.656592 2.639107 15 H 5.936392 2.136430 3.485677 5.611424 2.437686 16 H 6.003750 2.141252 2.770359 4.922284 3.719405 17 O 3.994532 3.094276 3.435402 4.240239 3.286856 18 S 3.689580 3.361254 3.062495 3.343333 4.240342 19 O 4.641642 3.925250 3.305238 3.515923 5.277229 11 12 13 14 15 11 C 0.000000 12 H 1.080454 0.000000 13 H 1.080668 1.801013 0.000000 14 C 2.942540 4.022655 2.700599 0.000000 15 H 4.022758 5.102904 3.723813 1.080333 0.000000 16 H 2.700954 3.723472 2.083251 1.080340 1.801311 17 O 4.370709 5.008663 4.847463 3.789602 4.135338 18 S 3.766411 4.141492 4.401600 4.199761 4.835756 19 O 3.484592 3.635526 4.002742 4.540417 5.310097 16 17 18 19 16 H 0.000000 17 O 4.445674 0.000000 18 S 4.628857 1.410467 0.000000 19 O 4.644459 2.618891 1.409897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276046 0.9327026 0.8260024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3295597282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925991211346E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-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 -0.000821328 -0.000193990 0.000597130 2 6 -0.001115948 -0.000259400 0.000808648 3 6 -0.000698211 -0.000179626 0.000511388 4 6 -0.000575250 -0.000165335 0.000400309 5 1 -0.000079135 -0.000016945 0.000059680 6 1 -0.000038152 -0.000011449 0.000023773 7 6 -0.000649520 -0.000174585 0.000432268 8 6 -0.000556492 -0.000152316 0.000390579 9 1 -0.000061677 -0.000015679 0.000045435 10 1 -0.000129406 -0.000020825 0.000113296 11 6 -0.000194166 -0.000092688 0.000085822 12 1 -0.000006545 -0.000005623 -0.000002200 13 1 0.000001248 -0.000005706 -0.000004650 14 6 -0.000086373 -0.000085817 0.000067946 15 1 -0.000008610 -0.000005979 0.000005684 16 1 0.000036681 -0.000013077 -0.000023386 17 8 0.002285618 0.000385895 -0.001683487 18 16 0.002071284 0.000676586 -0.001932862 19 8 0.000625983 0.000336559 0.000104628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285618 RMS 0.000632326 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 = 0.004186586 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71182 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546076 -2.095651 0.651790 2 6 0 -1.357646 -1.513112 -0.252606 3 6 0 -0.049779 0.040323 1.720017 4 6 0 0.128122 -1.295103 1.666051 5 1 0 -0.353649 -3.166825 0.647451 6 1 0 0.777440 -1.819059 2.366218 7 6 0 -1.622303 -0.062547 -0.254062 8 6 0 -0.956892 0.749425 0.799507 9 1 0 0.447631 0.652582 2.473353 10 1 0 -1.846513 -2.094470 -1.035539 11 6 0 -1.161015 2.070074 0.938801 12 1 0 -0.676605 2.670537 1.695223 13 1 0 -1.817664 2.645571 0.302055 14 6 0 -2.427933 0.475357 -1.184798 15 1 0 -2.910145 -0.104645 -1.958216 16 1 0 -2.656605 1.529538 -1.244236 17 8 0 1.165712 -0.752440 -1.486276 18 16 0 1.730018 0.187776 -0.599851 19 8 0 1.942579 1.581175 -0.583734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347564 0.000000 3 C 2.439222 2.831063 0.000000 4 C 1.457445 2.436448 1.348305 0.000000 5 H 1.088330 2.133748 3.395370 2.184718 0.000000 6 H 2.183451 3.392703 2.135221 1.089209 2.459674 7 C 2.472315 1.474511 2.525946 2.875764 3.472571 8 C 2.878375 2.527176 1.474116 2.471488 3.965355 9 H 3.443592 3.921748 1.090776 2.132440 4.308578 10 H 2.130310 1.090850 3.921567 3.440460 2.492197 11 C 4.220638 3.781181 2.442342 3.676301 5.306773 12 H 4.880813 4.664844 2.703988 4.046572 5.939438 13 H 4.921223 4.220653 3.453021 4.601683 6.003881 14 C 3.677570 2.443053 3.779263 4.218447 4.574416 15 H 4.045375 2.702432 4.661771 4.876841 4.764674 16 H 4.603394 3.453743 4.219017 4.919663 5.562186 17 O 3.050535 2.909966 3.519405 3.362774 3.562374 18 S 3.458504 3.542212 2.927663 3.146318 4.141350 19 O 4.608576 4.536049 3.413354 4.077593 5.415901 6 7 8 9 10 6 H 0.000000 7 C 3.963580 0.000000 8 C 3.472694 1.487306 0.000000 9 H 2.495849 3.497832 2.187195 0.000000 10 H 4.304989 2.188536 3.499509 5.012157 0.000000 11 C 4.573891 2.486721 1.343571 2.636640 4.659544 12 H 4.766650 3.487665 2.138116 2.437526 5.615251 13 H 5.561318 2.771522 2.140971 3.717271 4.925239 14 C 5.305514 1.343373 2.485265 4.656431 2.639003 15 H 5.936179 2.136457 3.485637 5.611315 2.437632 16 H 6.003428 2.141252 2.770286 4.921971 3.719306 17 O 4.016235 3.125274 3.462060 4.262440 3.328320 18 S 3.705720 3.379392 3.081094 3.362312 4.264979 19 O 4.649877 3.939402 3.318448 3.527455 5.298274 11 12 13 14 15 11 C 0.000000 12 H 1.080455 0.000000 13 H 1.080662 1.800988 0.000000 14 C 2.942427 4.022498 2.700554 0.000000 15 H 4.022631 5.102740 3.723711 1.080326 0.000000 16 H 2.700855 3.723265 2.083355 1.080334 1.801278 17 O 4.388763 5.023231 4.862627 3.809549 4.153912 18 S 3.777375 4.150097 4.409108 4.208732 4.843736 19 O 3.491336 3.638747 4.007117 4.548130 5.317905 16 17 18 19 16 H 0.000000 17 O 4.458264 0.000000 18 S 4.632280 1.410034 0.000000 19 O 4.646657 2.619897 1.409610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256328 0.9239277 0.8198635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8461349918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959594631820E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=3.22D-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 -0.000785331 -0.000182670 0.000574182 2 6 -0.000986489 -0.000224472 0.000711689 3 6 -0.000617520 -0.000157924 0.000447031 4 6 -0.000566875 -0.000157720 0.000395025 5 1 -0.000077773 -0.000015800 0.000058734 6 1 -0.000040524 -0.000011604 0.000026440 7 6 -0.000576580 -0.000155285 0.000382347 8 6 -0.000497680 -0.000136560 0.000345550 9 1 -0.000051591 -0.000013271 0.000037618 10 1 -0.000111843 -0.000017877 0.000096541 11 6 -0.000210479 -0.000090122 0.000105223 12 1 -0.000009913 -0.000005925 0.000001468 13 1 -0.000003997 -0.000005878 -0.000000497 14 6 -0.000111179 -0.000087880 0.000081602 15 1 -0.000011213 -0.000006648 0.000007525 16 1 0.000027674 -0.000012740 -0.000017758 17 8 0.002095346 0.000373399 -0.001540414 18 16 0.001956937 0.000609913 -0.001787152 19 8 0.000579029 0.000299064 0.000074845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095346 RMS 0.000582882 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 = 0.003928648 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01692 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556305 -2.097978 0.659152 2 6 0 -1.369926 -1.515965 -0.243583 3 6 0 -0.057578 0.038242 1.725632 4 6 0 0.120697 -1.296984 1.671326 5 1 0 -0.365845 -3.169545 0.656553 6 1 0 0.770909 -1.820895 2.370649 7 6 0 -1.629341 -0.064567 -0.249047 8 6 0 -0.963117 0.747561 0.803843 9 1 0 0.440153 0.650566 2.478673 10 1 0 -1.863759 -2.098266 -1.022673 11 6 0 -1.163910 2.069006 0.940317 12 1 0 -0.678362 2.669759 1.695779 13 1 0 -1.818795 2.644902 0.302126 14 6 0 -2.429690 0.474227 -1.183825 15 1 0 -2.912136 -0.105816 -1.957056 16 1 0 -2.653435 1.529241 -1.247021 17 8 0 1.185592 -0.749041 -1.501187 18 16 0 1.739569 0.190668 -0.608360 19 8 0 1.948202 1.584254 -0.583096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347460 0.000000 3 C 2.439169 2.831188 0.000000 4 C 1.457539 2.436553 1.348169 0.000000 5 H 1.088365 2.133718 3.395270 2.184714 0.000000 6 H 2.183460 3.392693 2.135142 1.089179 2.459510 7 C 2.472041 1.474409 2.525938 2.875642 3.472380 8 C 2.878111 2.527082 1.474051 2.471304 3.965117 9 H 3.443557 3.921852 1.090756 2.132326 4.308481 10 H 2.130251 1.090838 3.921751 3.440603 2.492225 11 C 4.220425 3.781015 2.442271 3.676204 5.306585 12 H 4.880656 4.664726 2.703912 4.046497 5.939287 13 H 4.921001 4.220437 3.452959 4.601608 6.003705 14 C 3.677278 2.442953 3.779145 4.218241 4.574224 15 H 4.045144 2.702391 4.661699 4.876691 4.764555 16 H 4.603060 3.453630 4.218793 4.919360 5.561947 17 O 3.085595 2.949646 3.546498 3.391029 3.594668 18 S 3.480736 3.565756 2.949659 3.167147 4.162187 19 O 4.623264 4.553746 3.426884 4.089465 5.430484 6 7 8 9 10 6 H 0.000000 7 C 3.963420 0.000000 8 C 3.472563 1.487274 0.000000 9 H 2.495835 3.497811 2.187152 0.000000 10 H 4.305002 2.188465 3.499435 5.012336 0.000000 11 C 4.573916 2.486634 1.343562 2.636576 4.659321 12 H 4.766740 3.487585 2.138102 2.437445 5.615088 13 H 5.561357 2.771445 2.140982 3.717200 4.924912 14 C 5.305253 1.343379 2.485231 4.656285 2.638933 15 H 5.935937 2.136483 3.485612 5.611208 2.437626 16 H 6.003089 2.141248 2.770242 4.921702 3.719237 17 O 4.038805 3.155979 3.488543 4.284142 3.368667 18 S 3.722792 3.397617 3.099832 3.380793 4.288921 19 O 4.658935 3.953355 3.331582 3.538420 5.318386 11 12 13 14 15 11 C 0.000000 12 H 1.080456 0.000000 13 H 1.080656 1.800965 0.000000 14 C 2.942362 4.022391 2.700569 0.000000 15 H 4.022550 5.102624 3.723674 1.080320 0.000000 16 H 2.700829 3.723140 2.083550 1.080328 1.801246 17 O 4.407095 5.038165 4.878230 3.829800 4.172880 18 S 3.789030 4.159488 4.417488 4.218328 4.852344 19 O 3.498716 3.642860 4.012338 4.556202 5.326067 16 17 18 19 16 H 0.000000 17 O 4.471386 0.000000 18 S 4.636609 1.409640 0.000000 19 O 4.649611 2.620827 1.409344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237389 0.9151335 0.8136728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3643448770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000476 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990430560000E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=4.92D-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=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-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 -0.000743066 -0.000170499 0.000546031 2 6 -0.000871100 -0.000194695 0.000626173 3 6 -0.000552300 -0.000140229 0.000396355 4 6 -0.000553085 -0.000149026 0.000387094 5 1 -0.000075039 -0.000014416 0.000056715 6 1 -0.000041891 -0.000011498 0.000028294 7 6 -0.000512857 -0.000138493 0.000339310 8 6 -0.000447883 -0.000122902 0.000308251 9 1 -0.000044045 -0.000011468 0.000031726 10 1 -0.000096572 -0.000015443 0.000082022 11 6 -0.000220528 -0.000086478 0.000118274 12 1 -0.000012508 -0.000005997 0.000004300 13 1 -0.000007701 -0.000005893 0.000002455 14 6 -0.000128686 -0.000087210 0.000090998 15 1 -0.000012910 -0.000006912 0.000008711 16 1 0.000020251 -0.000012106 -0.000013095 17 8 0.001913522 0.000358426 -0.001405805 18 16 0.001849644 0.000549993 -0.001655481 19 8 0.000536754 0.000264847 0.000047672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913522 RMS 0.000537410 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 = 0.003706343 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.32203 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566805 -2.100322 0.666734 2 6 0 -1.381728 -1.518679 -0.234931 3 6 0 -0.065225 0.036219 1.731099 4 6 0 0.112832 -1.298920 1.676931 5 1 0 -0.378546 -3.172314 0.666052 6 1 0 0.763599 -1.822834 2.375691 7 6 0 -1.636187 -0.066518 -0.244206 8 6 0 -0.969248 0.745752 0.808080 9 1 0 0.433105 0.648656 2.483624 10 1 0 -1.879888 -2.101781 -1.010644 11 6 0 -1.167164 2.067871 0.942113 12 1 0 -0.680676 2.668861 1.696781 13 1 0 -1.820498 2.644109 0.302656 14 6 0 -2.431780 0.473012 -1.182619 15 1 0 -2.914513 -0.107103 -1.955608 16 1 0 -2.651022 1.528753 -1.249261 17 8 0 1.205327 -0.745505 -1.516012 18 16 0 1.749405 0.193502 -0.616950 19 8 0 1.953891 1.587259 -0.582681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347371 0.000000 3 C 2.439112 2.831283 0.000000 4 C 1.457618 2.436641 1.348049 0.000000 5 H 1.088397 2.133694 3.395170 2.184704 0.000000 6 H 2.183463 3.392681 2.135071 1.089151 2.459361 7 C 2.471790 1.474316 2.525926 2.875526 3.472204 8 C 2.877860 2.526987 1.473994 2.471130 3.964889 9 H 3.443514 3.921926 1.090736 2.132224 4.308382 10 H 2.130208 1.090826 3.921887 3.440723 2.492263 11 C 4.220201 3.780848 2.442208 3.676089 5.306380 12 H 4.880479 4.664598 2.703842 4.046398 5.939108 13 H 4.920765 4.220228 3.452901 4.601508 6.003504 14 C 3.676995 2.442859 3.779038 4.218035 4.574031 15 H 4.044914 2.702352 4.661629 4.876534 4.764425 16 H 4.602737 3.453523 4.218596 4.919068 5.561709 17 O 3.120955 2.988615 3.573391 3.419750 3.627596 18 S 3.503470 3.589080 2.971692 3.188665 4.183657 19 O 4.638233 4.571010 3.440368 4.101874 5.445469 6 7 8 9 10 6 H 0.000000 7 C 3.963266 0.000000 8 C 3.472434 1.487245 0.000000 9 H 2.495824 3.497785 2.187114 0.000000 10 H 4.305009 2.188404 3.499353 5.012459 0.000000 11 C 4.573902 2.486554 1.343553 2.636530 4.659102 12 H 4.766778 3.487510 2.138085 2.437388 5.614916 13 H 5.561350 2.771376 2.140990 3.717147 4.924607 14 C 5.304991 1.343385 2.485211 4.656153 2.638886 15 H 5.935688 2.136507 3.485598 5.611105 2.437652 16 H 6.002754 2.141242 2.770219 4.921468 3.719189 17 O 4.062156 3.186332 3.514830 4.305473 3.407849 18 S 3.740765 3.415959 3.118776 3.399026 4.312202 19 O 4.668778 3.967140 3.344711 3.549084 5.337605 11 12 13 14 15 11 C 0.000000 12 H 1.080456 0.000000 13 H 1.080648 1.800942 0.000000 14 C 2.942331 4.022320 2.700624 0.000000 15 H 4.022502 5.102543 3.723679 1.080313 0.000000 16 H 2.700852 3.723073 2.083803 1.080323 1.801216 17 O 4.425627 5.053408 4.894145 3.850258 4.192122 18 S 3.801357 4.169658 4.426665 4.228524 4.861532 19 O 3.506704 3.647842 4.018305 4.564602 5.334524 16 17 18 19 16 H 0.000000 17 O 4.484957 0.000000 18 S 4.641818 1.409278 0.000000 19 O 4.653276 2.621687 1.409094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219126 0.9063325 0.8074401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8844655086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101873539460E-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 -0.000696336 -0.000157712 0.000513987 2 6 -0.000768430 -0.000169352 0.000551029 3 6 -0.000500446 -0.000125775 0.000357305 4 6 -0.000535161 -0.000139579 0.000376984 5 1 -0.000071231 -0.000012927 0.000053849 6 1 -0.000042438 -0.000011170 0.000029446 7 6 -0.000457469 -0.000123789 0.000302424 8 6 -0.000406081 -0.000110959 0.000277775 9 1 -0.000038633 -0.000010130 0.000027519 10 1 -0.000083286 -0.000013428 0.000069527 11 6 -0.000225046 -0.000082049 0.000126081 12 1 -0.000014410 -0.000005904 0.000006418 13 1 -0.000010073 -0.000005781 0.000004402 14 6 -0.000139826 -0.000084685 0.000096871 15 1 -0.000013817 -0.000006901 0.000009351 16 1 0.000014218 -0.000011294 -0.000009268 17 8 0.001741196 0.000341604 -0.001280578 18 16 0.001748675 0.000496213 -0.001536124 19 8 0.000498594 0.000233617 0.000023001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748675 RMS 0.000495607 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 = 0.003519011 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62714 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577477 -2.102666 0.674470 2 6 0 -1.393057 -1.521264 -0.226641 3 6 0 -0.072824 0.034239 1.736515 4 6 0 0.104567 -1.300901 1.682851 5 1 0 -0.391564 -3.175096 0.675813 6 1 0 0.755577 -1.824858 2.381310 7 6 0 -1.642864 -0.068407 -0.239510 8 6 0 -0.975330 0.743988 0.812264 9 1 0 0.426271 0.646817 2.488389 10 1 0 -1.894949 -2.105039 -0.999420 11 6 0 -1.170737 2.066685 0.944153 12 1 0 -0.683507 2.667867 1.698187 13 1 0 -1.822658 2.643225 0.303540 14 6 0 -2.434163 0.471733 -1.181205 15 1 0 -2.917196 -0.108470 -1.953929 16 1 0 -2.649307 1.528108 -1.250993 17 8 0 1.224850 -0.741846 -1.530720 18 16 0 1.759531 0.196276 -0.625639 19 8 0 1.959657 1.590183 -0.582505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347294 0.000000 3 C 2.439053 2.831357 0.000000 4 C 1.457684 2.436718 1.347941 0.000000 5 H 1.088425 2.133675 3.395072 2.184691 0.000000 6 H 2.183463 3.392669 2.135005 1.089123 2.459226 7 C 2.471562 1.474233 2.525913 2.875418 3.472043 8 C 2.877624 2.526892 1.473942 2.470966 3.964672 9 H 3.443467 3.921978 1.090716 2.132133 4.308282 10 H 2.130175 1.090815 3.921988 3.440825 2.492307 11 C 4.219974 3.780683 2.442149 3.675965 5.306165 12 H 4.880290 4.664466 2.703776 4.046285 5.938914 13 H 4.920523 4.220026 3.452847 4.601394 6.003289 14 C 3.676730 2.442771 3.778943 4.217842 4.573847 15 H 4.044699 2.702316 4.661567 4.876383 4.764300 16 H 4.602435 3.453423 4.218426 4.918796 5.561484 17 O 3.156434 3.026805 3.600152 3.448857 3.660913 18 S 3.526617 3.612195 2.993919 3.210852 4.205607 19 O 4.653404 4.587857 3.453954 4.114799 5.460722 6 7 8 9 10 6 H 0.000000 7 C 3.963122 0.000000 8 C 3.472307 1.487217 0.000000 9 H 2.495814 3.497756 2.187081 0.000000 10 H 4.305011 2.188351 3.499265 5.012542 0.000000 11 C 4.573863 2.486479 1.343542 2.636499 4.658888 12 H 4.766781 3.487439 2.138067 2.437349 5.614740 13 H 5.561312 2.771313 2.140996 3.717108 4.924321 14 C 5.304741 1.343389 2.485203 4.656034 2.638854 15 H 5.935448 2.136530 3.485592 5.611009 2.437697 16 H 6.002436 2.141234 2.770211 4.921263 3.719154 17 O 4.086210 3.216291 3.540914 4.326586 3.445826 18 S 3.759608 3.434449 3.137996 3.417270 4.334857 19 O 4.679371 3.980794 3.357912 3.559719 5.355975 11 12 13 14 15 11 C 0.000000 12 H 1.080454 0.000000 13 H 1.080641 1.800920 0.000000 14 C 2.942323 4.022276 2.700700 0.000000 15 H 4.022474 5.102487 3.723708 1.080305 0.000000 16 H 2.700907 3.723047 2.084084 1.080318 1.801186 17 O 4.444287 5.068907 4.910247 3.870828 4.211510 18 S 3.814335 4.180594 4.436554 4.239292 4.871242 19 O 3.515268 3.653666 4.024907 4.573294 5.343212 16 17 18 19 16 H 0.000000 17 O 4.498892 0.000000 18 S 4.647870 1.408946 0.000000 19 O 4.657604 2.622482 1.408860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201431 0.8975352 0.8011748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4066654887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 0.000010 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104472474050E-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=1.45D-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 -0.000646891 -0.000144638 0.000479437 2 6 -0.000677089 -0.000147722 0.000485069 3 6 -0.000459789 -0.000113835 0.000327865 4 6 -0.000514402 -0.000129759 0.000365328 5 1 -0.000066641 -0.000011450 0.000050370 6 1 -0.000042348 -0.000010673 0.000030038 7 6 -0.000409388 -0.000110837 0.000270925 8 6 -0.000371131 -0.000100428 0.000253106 9 1 -0.000034944 -0.000009120 0.000024735 10 1 -0.000071708 -0.000011754 0.000058816 11 6 -0.000224964 -0.000077082 0.000129720 12 1 -0.000015708 -0.000005693 0.000007944 13 1 -0.000011348 -0.000005564 0.000005539 14 6 -0.000145693 -0.000080971 0.000099977 15 1 -0.000014073 -0.000006708 0.000009559 16 1 0.000009371 -0.000010392 -0.000006150 17 8 0.001579363 0.000323534 -0.001165409 18 16 0.001653342 0.000447914 -0.001427652 19 8 0.000464043 0.000205177 0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653342 RMS 0.000457234 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 = 0.003361855 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93225 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588225 -2.104992 0.682298 2 6 0 -1.403917 -1.523726 -0.218700 3 6 0 -0.080476 0.032287 1.741975 4 6 0 0.095936 -1.302916 1.689076 5 1 0 -0.404717 -3.177856 0.685707 6 1 0 0.746900 -1.826951 2.387476 7 6 0 -1.649392 -0.070240 -0.234933 8 6 0 -0.981410 0.742261 0.816438 9 1 0 0.419439 0.645018 2.493148 10 1 0 -1.908976 -2.108061 -0.988974 11 6 0 -1.174589 2.065465 0.946405 12 1 0 -0.686813 2.666801 1.699960 13 1 0 -1.825157 2.642281 0.304680 14 6 0 -2.436797 0.470405 -1.179603 15 1 0 -2.920106 -0.109891 -1.952074 16 1 0 -2.648231 1.527332 -1.252248 17 8 0 1.244101 -0.738079 -1.545295 18 16 0 1.769949 0.198987 -0.634440 19 8 0 1.965507 1.593022 -0.582583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347227 0.000000 3 C 2.438992 2.831416 0.000000 4 C 1.457739 2.436785 1.347844 0.000000 5 H 1.088451 2.133659 3.394975 2.184675 0.000000 6 H 2.183460 3.392656 2.134945 1.089097 2.459102 7 C 2.471357 1.474158 2.525901 2.875321 3.471898 8 C 2.877401 2.526800 1.473895 2.470814 3.964466 9 H 3.443416 3.922014 1.090695 2.132049 4.308183 10 H 2.130151 1.090804 3.922063 3.440912 2.492351 11 C 4.219750 3.780523 2.442096 3.675838 5.305949 12 H 4.880098 4.664333 2.703715 4.046166 5.938712 13 H 4.920284 4.219832 3.452796 4.601274 6.003068 14 C 3.676488 2.442689 3.778864 4.217667 4.573679 15 H 4.044504 2.702285 4.661514 4.876247 4.764188 16 H 4.602159 3.453331 4.218282 4.918551 5.561279 17 O 3.191870 3.064162 3.626860 3.478286 3.694385 18 S 3.550084 3.635107 3.016489 3.233691 4.227887 19 O 4.668702 4.604296 3.467782 4.128218 5.476112 6 7 8 9 10 6 H 0.000000 7 C 3.962989 0.000000 8 C 3.472186 1.487192 0.000000 9 H 2.495802 3.497725 2.187051 0.000000 10 H 4.305010 2.188304 3.499175 5.012597 0.000000 11 C 4.573808 2.486410 1.343532 2.636477 4.658684 12 H 4.766762 3.487372 2.138048 2.437324 5.614566 13 H 5.561255 2.771253 2.141000 3.717078 4.924054 14 C 5.304510 1.343392 2.485203 4.655928 2.638829 15 H 5.935228 2.136553 3.485594 5.610922 2.437751 16 H 6.002144 2.141225 2.770215 4.921084 3.719125 17 O 4.110905 3.245822 3.566804 4.347648 3.482561 18 S 3.779290 3.453112 3.157557 3.435786 4.356908 19 O 4.690680 3.994346 3.371257 3.570596 5.373526 11 12 13 14 15 11 C 0.000000 12 H 1.080451 0.000000 13 H 1.080633 1.800899 0.000000 14 C 2.942328 4.022248 2.700785 0.000000 15 H 4.022460 5.102447 3.723748 1.080298 0.000000 16 H 2.700979 3.723048 2.084367 1.080313 1.801158 17 O 4.463014 5.084615 4.926417 3.891423 4.230923 18 S 3.827939 4.192279 4.447068 4.250597 4.881411 19 O 3.524374 3.660301 4.032036 4.582246 5.352068 16 17 18 19 16 H 0.000000 17 O 4.513116 0.000000 18 S 4.654729 1.408640 0.000000 19 O 4.662547 2.623218 1.408640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184196 0.8887508 0.7948860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9310479702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106859863729E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=2.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000596339 -0.000131609 0.000443721 2 6 -0.000595712 -0.000129173 0.000427119 3 6 -0.000428255 -0.000103776 0.000306129 4 6 -0.000491995 -0.000119929 0.000352798 5 1 -0.000061551 -0.000010075 0.000046509 6 1 -0.000041807 -0.000010064 0.000030207 7 6 -0.000367549 -0.000099355 0.000244027 8 6 -0.000341861 -0.000091061 0.000233249 9 1 -0.000032591 -0.000008326 0.000023100 10 1 -0.000061576 -0.000010352 0.000049637 11 6 -0.000221251 -0.000071763 0.000130173 12 1 -0.000016516 -0.000005402 0.000008995 13 1 -0.000011756 -0.000005276 0.000006053 14 6 -0.000147408 -0.000076555 0.000101015 15 1 -0.000013822 -0.000006407 0.000009442 16 1 0.000005501 -0.000009457 -0.000003612 17 8 0.001428845 0.000304777 -0.001060625 18 16 0.001562973 0.000404479 -0.001328923 19 8 0.000432668 0.000179323 -0.000019016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562973 RMS 0.000422089 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 = 0.003231162 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23737 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598961 -2.107282 0.690159 2 6 0 -1.414304 -1.526070 -0.211103 3 6 0 -0.088279 0.030353 1.747568 4 6 0 0.086966 -1.304951 1.695599 5 1 0 -0.417839 -3.180566 0.695616 6 1 0 0.737615 -1.829096 2.394171 7 6 0 -1.655790 -0.072022 -0.230449 8 6 0 -0.987530 0.740565 0.820645 9 1 0 0.412409 0.643232 2.498073 10 1 0 -1.921991 -2.110864 -0.979284 11 6 0 -1.178680 2.064226 0.948839 12 1 0 -0.690552 2.665681 1.702064 13 1 0 -1.827882 2.641306 0.305982 14 6 0 -2.439644 0.469043 -1.177832 15 1 0 -2.923165 -0.111344 -1.950091 16 1 0 -2.647746 1.526447 -1.253055 17 8 0 1.263029 -0.734218 -1.559728 18 16 0 1.780654 0.201630 -0.643365 19 8 0 1.971449 1.595769 -0.582927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347169 0.000000 3 C 2.438932 2.831463 0.000000 4 C 1.457786 2.436846 1.347756 0.000000 5 H 1.088473 2.133645 3.394880 2.184657 0.000000 6 H 2.183456 3.392644 2.134888 1.089071 2.458991 7 C 2.471172 1.474091 2.525891 2.875235 3.471767 8 C 2.877194 2.526712 1.473852 2.470672 3.964272 9 H 3.443363 3.922038 1.090673 2.131969 4.308085 10 H 2.130132 1.090795 3.922121 3.440989 2.492394 11 C 4.219534 3.780372 2.442045 3.675713 5.305738 12 H 4.879910 4.664204 2.703657 4.046047 5.938512 13 H 4.920054 4.219650 3.452748 4.601155 6.002853 14 C 3.676270 2.442614 3.778800 4.217513 4.573528 15 H 4.044331 2.702257 4.661474 4.876130 4.764090 16 H 4.601911 3.453245 4.218164 4.918335 5.561095 17 O 3.227120 3.100634 3.653602 3.507993 3.727802 18 S 3.573783 3.657807 3.039541 3.257164 4.250352 19 O 4.684052 4.620331 3.481985 4.142117 5.491516 6 7 8 9 10 6 H 0.000000 7 C 3.962869 0.000000 8 C 3.472070 1.487169 0.000000 9 H 2.495788 3.497695 2.187023 0.000000 10 H 4.305008 2.188262 3.499087 5.012632 0.000000 11 C 4.573744 2.486345 1.343522 2.636460 4.658492 12 H 4.766728 3.487308 2.138029 2.437305 5.614397 13 H 5.561188 2.771196 2.141002 3.717052 4.923808 14 C 5.304302 1.343396 2.485210 4.655838 2.638808 15 H 5.935031 2.136575 3.485600 5.610847 2.437805 16 H 6.001882 2.141215 2.770227 4.920933 3.719099 17 O 4.136198 3.274903 3.592517 4.368830 3.518014 18 S 3.799790 3.471964 3.177518 3.454815 4.378362 19 O 4.702676 4.007821 3.384811 3.581968 5.390278 11 12 13 14 15 11 C 0.000000 12 H 1.080447 0.000000 13 H 1.080625 1.800878 0.000000 14 C 2.942340 4.022231 2.700867 0.000000 15 H 4.022452 5.102417 3.723787 1.080289 0.000000 16 H 2.701055 3.723062 2.084630 1.080309 1.801131 17 O 4.481757 5.100498 4.942547 3.911966 4.250244 18 S 3.842140 4.204694 4.458118 4.262403 4.891973 19 O 3.533988 3.667717 4.039582 4.591423 5.361027 16 17 18 19 16 H 0.000000 17 O 4.527562 0.000000 18 S 4.662359 1.408356 0.000000 19 O 4.668066 2.623898 1.408432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167313 0.8799887 0.7885833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4576973951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109054495070E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000546047 -0.000118907 0.000408015 2 6 -0.000523009 -0.000113177 0.000376083 3 6 -0.000403917 -0.000095091 0.000290381 4 6 -0.000468985 -0.000110395 0.000339993 5 1 -0.000056212 -0.000008854 0.000042475 6 1 -0.000040975 -0.000009392 0.000030080 7 6 -0.000330931 -0.000089094 0.000220998 8 6 -0.000317175 -0.000082662 0.000217260 9 1 -0.000031234 -0.000007667 0.000022349 10 1 -0.000052665 -0.000009169 0.000041753 11 6 -0.000214834 -0.000066270 0.000128317 12 1 -0.000016947 -0.000005059 0.000009680 13 1 -0.000011506 -0.000004942 0.000006109 14 6 -0.000146019 -0.000071789 0.000100589 15 1 -0.000013202 -0.000006043 0.000009097 16 1 0.000002405 -0.000008520 -0.000001534 17 8 0.001290206 0.000285816 -0.000966215 18 16 0.001476939 0.000365360 -0.001239034 19 8 0.000404109 0.000155855 -0.000036396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476939 RMS 0.000389985 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 = 0.003125060 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54248 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609603 -2.109522 0.698003 2 6 0 -1.424206 -1.528299 -0.203846 3 6 0 -0.096319 0.028428 1.753377 4 6 0 0.077680 -1.306997 1.702419 5 1 0 -0.430776 -3.183199 0.705433 6 1 0 0.727755 -1.831277 2.401384 7 6 0 -1.662066 -0.073757 -0.226038 8 6 0 -0.993723 0.738896 0.824923 9 1 0 0.405000 0.641435 2.503324 10 1 0 -1.933997 -2.113461 -0.970340 11 6 0 -1.182972 2.062983 0.951426 12 1 0 -0.694687 2.664529 1.704470 13 1 0 -1.830726 2.640329 0.307362 14 6 0 -2.442669 0.467659 -1.175906 15 1 0 -2.926302 -0.112811 -1.948021 16 1 0 -2.647810 1.525470 -1.253431 17 8 0 1.281595 -0.730278 -1.574020 18 16 0 1.791637 0.204199 -0.652425 19 8 0 1.977488 1.598416 -0.583547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.438873 2.831502 0.000000 4 C 1.457825 2.436900 1.347676 0.000000 5 H 1.088493 2.133632 3.394789 2.184638 0.000000 6 H 2.183450 3.392633 2.134834 1.089046 2.458889 7 C 2.471006 1.474030 2.525884 2.875160 3.471649 8 C 2.877002 2.526630 1.473813 2.470542 3.964091 9 H 3.443307 3.922054 1.090651 2.131894 4.307988 10 H 2.130118 1.090785 3.922165 3.441056 2.492434 11 C 4.219333 3.780233 2.441998 3.675595 5.305539 12 H 4.879731 4.664084 2.703602 4.045932 5.938320 13 H 4.919840 4.219485 3.452703 4.601041 6.002650 14 C 3.676076 2.442544 3.778754 4.217383 4.573393 15 H 4.044180 2.702230 4.661448 4.876033 4.764006 16 H 4.601690 3.453165 4.218073 4.918151 5.560932 17 O 3.262060 3.136172 3.680469 3.537947 3.760977 18 S 3.597626 3.680274 3.063194 3.281257 4.272864 19 O 4.699384 4.635951 3.496677 4.156481 5.506819 6 7 8 9 10 6 H 0.000000 7 C 3.962761 0.000000 8 C 3.471960 1.487147 0.000000 9 H 2.495770 3.497667 2.186996 0.000000 10 H 4.305006 2.188224 3.499003 5.012653 0.000000 11 C 4.573677 2.486284 1.343512 2.636444 4.658316 12 H 4.766686 3.487247 2.138010 2.437291 5.614239 13 H 5.561117 2.771141 2.141002 3.717028 4.923586 14 C 5.304122 1.343399 2.485223 4.655765 2.638785 15 H 5.934862 2.136596 3.485611 5.610787 2.437853 16 H 6.001656 2.141204 2.770246 4.920810 3.719071 17 O 4.162064 3.303516 3.618076 4.390302 3.552134 18 S 3.821093 3.491007 3.197919 3.474577 4.399200 19 O 4.715341 4.021235 3.398626 3.594065 5.406233 11 12 13 14 15 11 C 0.000000 12 H 1.080442 0.000000 13 H 1.080617 1.800856 0.000000 14 C 2.942353 4.022219 2.700936 0.000000 15 H 4.022446 5.102393 3.723817 1.080281 0.000000 16 H 2.701123 3.723080 2.084853 1.080304 1.801104 17 O 4.500475 5.116532 4.958541 3.932391 4.269372 18 S 3.856904 4.217817 4.469612 4.274669 4.902857 19 O 3.544076 3.675886 4.047443 4.600793 5.370032 16 17 18 19 16 H 0.000000 17 O 4.542181 0.000000 18 S 4.670723 1.408094 0.000000 19 O 4.674126 2.624523 1.408235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150675 0.8712584 0.7822765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9867227975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111074095242E-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 -0.000497120 -0.000106748 0.000373275 2 6 -0.000457844 -0.000099294 0.000330995 3 6 -0.000385062 -0.000087401 0.000279079 4 6 -0.000446230 -0.000101371 0.000327439 5 1 -0.000050821 -0.000007802 0.000038429 6 1 -0.000039990 -0.000008697 0.000029758 7 6 -0.000298621 -0.000079864 0.000201175 8 6 -0.000296060 -0.000075071 0.000204282 9 1 -0.000030600 -0.000007091 0.000022229 10 1 -0.000044771 -0.000008155 0.000034960 11 6 -0.000206560 -0.000060761 0.000124884 12 1 -0.000017095 -0.000004687 0.000010090 13 1 -0.000010781 -0.000004598 0.000005865 14 6 -0.000142457 -0.000066908 0.000099200 15 1 -0.000012338 -0.000005652 0.000008616 16 1 -0.000000075 -0.000007605 0.000000173 17 8 0.001163722 0.000267080 -0.000881893 18 16 0.001394638 0.000330057 -0.001157138 19 8 0.000378065 0.000134570 -0.000051417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394638 RMS 0.000360730 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 = 0.003048953 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84759 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620079 -2.111698 0.705786 2 6 0 -1.433603 -1.530415 -0.196933 3 6 0 -0.104671 0.026506 1.759473 4 6 0 0.068092 -1.309042 1.709538 5 1 0 -0.443396 -3.185734 0.715068 6 1 0 0.717341 -1.833481 2.409114 7 6 0 -1.668225 -0.075443 -0.221683 8 6 0 -1.000016 0.737253 0.829303 9 1 0 0.397053 0.639610 2.509037 10 1 0 -1.944978 -2.115860 -0.962142 11 6 0 -1.187429 2.061749 0.954145 12 1 0 -0.699186 2.663359 1.707156 13 1 0 -1.833596 2.639372 0.308749 14 6 0 -2.445842 0.466263 -1.173837 15 1 0 -2.929454 -0.114277 -1.945899 16 1 0 -2.648394 1.524418 -1.253389 17 8 0 1.299768 -0.726271 -1.588182 18 16 0 1.802877 0.206690 -0.661624 19 8 0 1.983626 1.600955 -0.584447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347075 0.000000 3 C 2.438815 2.831535 0.000000 4 C 1.457859 2.436949 1.347602 0.000000 5 H 1.088511 2.133620 3.394702 2.184619 0.000000 6 H 2.183443 3.392623 2.134781 1.089022 2.458798 7 C 2.470858 1.473976 2.525881 2.875096 3.471544 8 C 2.876826 2.526554 1.473777 2.470424 3.963925 9 H 3.443249 3.922064 1.090628 2.131821 4.307892 10 H 2.130107 1.090777 3.922200 3.441115 2.492471 11 C 4.219150 3.780110 2.441952 3.675485 5.305358 12 H 4.879566 4.663975 2.703549 4.045824 5.938144 13 H 4.919647 4.219341 3.452659 4.600935 6.002467 14 C 3.675905 2.442477 3.778727 4.217277 4.573274 15 H 4.044049 2.702203 4.661438 4.875958 4.763935 16 H 4.601496 3.453089 4.218010 4.918001 5.560789 17 O 3.296590 3.170731 3.707548 3.568138 3.793750 18 S 3.621525 3.702468 3.087541 3.305954 4.295295 19 O 4.714634 4.651140 3.511956 4.171298 5.521917 6 7 8 9 10 6 H 0.000000 7 C 3.962665 0.000000 8 C 3.471857 1.487128 0.000000 9 H 2.495746 3.497643 2.186971 0.000000 10 H 4.305003 2.188189 3.498926 5.012664 0.000000 11 C 4.573610 2.486228 1.343503 2.636428 4.658160 12 H 4.766641 3.487190 2.137992 2.437276 5.614096 13 H 5.561046 2.771088 2.141002 3.717003 4.923393 14 C 5.303969 1.343403 2.485240 4.655713 2.638757 15 H 5.934722 2.136616 3.485625 5.610745 2.437889 16 H 6.001466 2.141193 2.770268 4.920720 3.719038 17 O 4.188498 3.331649 3.643507 4.412225 3.584865 18 S 3.843191 3.510227 3.218784 3.495261 4.419385 19 O 4.728662 4.034592 3.412740 3.607082 5.421374 11 12 13 14 15 11 C 0.000000 12 H 1.080436 0.000000 13 H 1.080609 1.800834 0.000000 14 C 2.942361 4.022208 2.700983 0.000000 15 H 4.022437 5.102369 3.723833 1.080272 0.000000 16 H 2.701176 3.723094 2.085017 1.080300 1.801079 17 O 4.519141 5.132705 4.974321 3.952646 4.288219 18 S 3.872193 4.231625 4.481461 4.287348 4.913994 19 O 3.554601 3.684783 4.055526 4.610325 5.379028 16 17 18 19 16 H 0.000000 17 O 4.556937 0.000000 18 S 4.679787 1.407851 0.000000 19 O 4.680701 2.625096 1.408049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134184 0.8625708 0.7759765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5182881835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112935343348E-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=2.15D-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 -0.000450386 -0.000095268 0.000340217 2 6 -0.000399228 -0.000087170 0.000291026 3 6 -0.000370259 -0.000080453 0.000270958 4 6 -0.000424309 -0.000092975 0.000315448 5 1 -0.000045549 -0.000006917 0.000034513 6 1 -0.000038966 -0.000008006 0.000029317 7 6 -0.000269844 -0.000071535 0.000183982 8 6 -0.000277673 -0.000068168 0.000193599 9 1 -0.000030463 -0.000006579 0.000022507 10 1 -0.000037726 -0.000007268 0.000029092 11 6 -0.000197103 -0.000055356 0.000120454 12 1 -0.000017044 -0.000004306 0.000010291 13 1 -0.000009725 -0.000004273 0.000005445 14 6 -0.000137482 -0.000062071 0.000097226 15 1 -0.000011331 -0.000005249 0.000008071 16 1 -0.000002083 -0.000006729 0.000001592 17 8 0.001049353 0.000248900 -0.000807112 18 16 0.001315538 0.000298107 -0.001082472 19 8 0.000354281 0.000115313 -0.000064155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315538 RMS 0.000334120 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 = 0.003007298 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15270 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630325 -2.113798 0.713471 2 6 0 -1.442466 -1.532416 -0.190370 3 6 0 -0.113393 0.024586 1.765916 4 6 0 0.058212 -1.311080 1.716963 5 1 0 -0.455586 -3.188152 0.724447 6 1 0 0.706380 -1.835698 2.417371 7 6 0 -1.674263 -0.077081 -0.217372 8 6 0 -1.006426 0.735637 0.833810 9 1 0 0.388439 0.637745 2.515328 10 1 0 -1.954905 -2.118066 -0.954699 11 6 0 -1.192019 2.060537 0.956976 12 1 0 -0.704020 2.662187 1.710103 13 1 0 -1.836407 2.638458 0.310081 14 6 0 -2.449135 0.464863 -1.171632 15 1 0 -2.932570 -0.115732 -1.943751 16 1 0 -2.649476 1.523302 -1.252935 17 8 0 1.317528 -0.722213 -1.602227 18 16 0 1.814344 0.209096 -0.670964 19 8 0 1.989864 1.603376 -0.585629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347036 0.000000 3 C 2.438759 2.831562 0.000000 4 C 1.457887 2.436995 1.347534 0.000000 5 H 1.088527 2.133608 3.394619 2.184600 0.000000 6 H 2.183436 3.392614 2.134731 1.088998 2.458717 7 C 2.470727 1.473927 2.525882 2.875043 3.471449 8 C 2.876667 2.526487 1.473745 2.470316 3.963774 9 H 3.443190 3.922068 1.090605 2.131749 4.307798 10 H 2.130099 1.090769 3.922227 3.441169 2.492503 11 C 4.218989 3.780006 2.441908 3.675385 5.305200 12 H 4.879420 4.663882 2.703496 4.045725 5.937988 13 H 4.919481 4.219221 3.452616 4.600841 6.002312 14 C 3.675755 2.442413 3.778719 4.217196 4.573169 15 H 4.043937 2.702175 4.661446 4.875906 4.763874 16 H 4.601328 3.453018 4.217977 4.917884 5.560665 17 O 3.330630 3.204269 3.734921 3.598564 3.825990 18 S 3.645395 3.724333 3.112652 3.331235 4.317528 19 O 4.729740 4.665867 3.527894 4.186557 5.536720 6 7 8 9 10 6 H 0.000000 7 C 3.962583 0.000000 8 C 3.471762 1.487111 0.000000 9 H 2.495716 3.497623 2.186947 0.000000 10 H 4.304999 2.188157 3.498856 5.012669 0.000000 11 C 4.573545 2.486175 1.343494 2.636408 4.658028 12 H 4.766594 3.487136 2.137974 2.437256 5.613973 13 H 5.560980 2.771037 2.141002 3.716976 4.923234 14 C 5.303847 1.343407 2.485261 4.655684 2.638721 15 H 5.934612 2.136636 3.485642 5.610723 2.437908 16 H 6.001316 2.141181 2.770295 4.920666 3.718997 17 O 4.215509 3.359290 3.668837 4.434744 3.616147 18 S 3.866080 3.529592 3.240113 3.517016 4.438855 19 O 4.742633 4.047885 3.427176 3.621180 5.435674 11 12 13 14 15 11 C 0.000000 12 H 1.080428 0.000000 13 H 1.080602 1.800812 0.000000 14 C 2.942361 4.022195 2.701004 0.000000 15 H 4.022423 5.102344 3.723828 1.080263 0.000000 16 H 2.701205 3.723097 2.085107 1.080296 1.801056 17 O 4.537736 5.149014 4.989823 3.972695 4.306714 18 S 3.887962 4.246091 4.493576 4.300388 4.925312 19 O 3.565531 3.694384 4.063747 4.619991 5.387967 16 17 18 19 16 H 0.000000 17 O 4.571812 0.000000 18 S 4.689512 1.407627 0.000000 19 O 4.687770 2.625618 1.407873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117748 0.8539378 0.7696948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0526285617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114653786279E-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=2.16D-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 -0.000406400 -0.000084536 0.000309325 2 6 -0.000346356 -0.000076537 0.000255516 3 6 -0.000358313 -0.000074075 0.000264956 4 6 -0.000403611 -0.000085268 0.000304182 5 1 -0.000040505 -0.000006166 0.000030814 6 1 -0.000037974 -0.000007337 0.000028796 7 6 -0.000243970 -0.000063995 0.000168941 8 6 -0.000261345 -0.000061855 0.000184631 9 1 -0.000030655 -0.000006127 0.000022985 10 1 -0.000031392 -0.000006463 0.000024021 11 6 -0.000186979 -0.000050160 0.000115449 12 1 -0.000016865 -0.000003931 0.000010343 13 1 -0.000008445 -0.000003996 0.000004951 14 6 -0.000131680 -0.000057380 0.000094933 15 1 -0.000010250 -0.000004842 0.000007508 16 1 -0.000003732 -0.000005907 0.000002786 17 8 0.000946805 0.000231560 -0.000741146 18 16 0.001239110 0.000269095 -0.001014251 19 8 0.000332559 0.000097919 -0.000074740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239110 RMS 0.000309928 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 = 0.003011865 at pt 95 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.45781 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640287 -2.115813 0.721031 2 6 0 -1.450767 -1.534301 -0.184166 3 6 0 -0.122532 0.022666 1.772753 4 6 0 0.048048 -1.313100 1.724701 5 1 0 -0.467252 -3.190441 0.733513 6 1 0 0.694874 -1.837917 2.426165 7 6 0 -1.680170 -0.078667 -0.213099 8 6 0 -1.012961 0.734049 0.838459 9 1 0 0.379056 0.635833 2.522289 10 1 0 -1.963740 -2.120083 -0.948024 11 6 0 -1.196712 2.059358 0.959904 12 1 0 -0.709163 2.661024 1.713296 13 1 0 -1.839089 2.637602 0.311310 14 6 0 -2.452525 0.463468 -1.169295 15 1 0 -2.935606 -0.117166 -1.941595 16 1 0 -2.651043 1.522132 -1.252067 17 8 0 1.334865 -0.718116 -1.616177 18 16 0 1.826000 0.211412 -0.680442 19 8 0 1.996199 1.605670 -0.587091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347002 0.000000 3 C 2.438705 2.831587 0.000000 4 C 1.457912 2.437036 1.347471 0.000000 5 H 1.088541 2.133597 3.394541 2.184581 0.000000 6 H 2.183429 3.392607 2.134682 1.088976 2.458644 7 C 2.470611 1.473883 2.525889 2.875001 3.471365 8 C 2.876524 2.526429 1.473715 2.470219 3.963639 9 H 3.443131 3.922069 1.090582 2.131679 4.307706 10 H 2.130091 1.090762 3.922250 3.441216 2.492530 11 C 4.218853 3.779923 2.441864 3.675298 5.305068 12 H 4.879294 4.663806 2.703444 4.045636 5.937856 13 H 4.919344 4.219130 3.452574 4.600761 6.002188 14 C 3.675626 2.442351 3.778733 4.217140 4.573077 15 H 4.043842 2.702143 4.661472 4.875877 4.763821 16 H 4.601185 3.452949 4.217974 4.917803 5.560559 17 O 3.364123 3.236751 3.762660 3.629238 3.857597 18 S 3.669152 3.745798 3.138562 3.357077 4.339455 19 O 4.744648 4.680100 3.544544 4.202249 5.551150 6 7 8 9 10 6 H 0.000000 7 C 3.962513 0.000000 8 C 3.471674 1.487095 0.000000 9 H 2.495680 3.497610 2.186925 0.000000 10 H 4.304997 2.188128 3.498796 5.012668 0.000000 11 C 4.573486 2.486125 1.343487 2.636383 4.657923 12 H 4.766548 3.487085 2.137959 2.437230 5.613874 13 H 5.560921 2.770988 2.141001 3.716944 4.923112 14 C 5.303756 1.343411 2.485284 4.655680 2.638675 15 H 5.934534 2.136656 3.485661 5.610726 2.437906 16 H 6.001207 2.141170 2.770323 4.920650 3.718946 17 O 4.243120 3.386438 3.694091 4.457987 3.645920 18 S 3.889756 3.549054 3.261888 3.539953 4.457533 19 O 4.757253 4.061102 3.441942 3.636479 5.449094 11 12 13 14 15 11 C 0.000000 12 H 1.080420 0.000000 13 H 1.080596 1.800790 0.000000 14 C 2.942349 4.022176 2.700991 0.000000 15 H 4.022400 5.102314 3.723798 1.080254 0.000000 16 H 2.701205 3.723084 2.085112 1.080292 1.801033 17 O 4.556253 5.165465 5.005001 3.992515 4.324808 18 S 3.904156 4.261178 4.505868 4.313733 4.936736 19 O 3.576829 3.704664 4.072031 4.629766 5.396809 16 17 18 19 16 H 0.000000 17 O 4.586803 0.000000 18 S 4.699858 1.407421 0.000000 19 O 4.695320 2.626093 1.407707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101295 0.8453724 0.7634435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5900456637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000567 -0.000145 0.000417 Rot= 1.000000 0.000032 0.000026 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116243709642E-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 -0.000365474 -0.000074559 0.000280855 2 6 -0.000298575 -0.000067167 0.000223926 3 6 -0.000348281 -0.000068158 0.000260226 4 6 -0.000384304 -0.000078263 0.000293652 5 1 -0.000035769 -0.000005519 0.000027397 6 1 -0.000037064 -0.000006699 0.000028207 7 6 -0.000220523 -0.000057178 0.000155671 8 6 -0.000246526 -0.000056064 0.000176893 9 1 -0.000031051 -0.000005743 0.000023497 10 1 -0.000025658 -0.000005704 0.000019661 11 6 -0.000176575 -0.000045253 0.000110173 12 1 -0.000016599 -0.000003573 0.000010274 13 1 -0.000007026 -0.000003786 0.000004464 14 6 -0.000125466 -0.000052896 0.000092488 15 1 -0.000009161 -0.000004438 0.000006972 16 1 -0.000005090 -0.000005156 0.000003790 17 8 0.000855525 0.000215247 -0.000683146 18 16 0.001164892 0.000242638 -0.000951675 19 8 0.000312723 0.000082269 -0.000083326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164892 RMS 0.000287911 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 = 0.003068184 at pt 95 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.76292 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649920 -2.117736 0.728444 2 6 0 -1.458472 -1.536065 -0.178330 3 6 0 -0.132117 0.020747 1.780017 4 6 0 0.037605 -1.315098 1.732759 5 1 0 -0.478320 -3.192590 0.742223 6 1 0 0.682820 -1.840132 2.435510 7 6 0 -1.685934 -0.080200 -0.208862 8 6 0 -1.019621 0.732493 0.843263 9 1 0 0.368829 0.633871 2.529984 10 1 0 -1.971442 -2.121912 -0.942133 11 6 0 -1.201479 2.058220 0.962913 12 1 0 -0.714592 2.659883 1.716724 13 1 0 -1.841581 2.636818 0.312399 14 6 0 -2.455995 0.462082 -1.166829 15 1 0 -2.938528 -0.118570 -1.939444 16 1 0 -2.653085 1.520917 -1.250786 17 8 0 1.351785 -0.713994 -1.630054 18 16 0 1.837797 0.213630 -0.690051 19 8 0 2.002630 1.607827 -0.588827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.438654 2.831608 0.000000 4 C 1.457932 2.437075 1.347413 0.000000 5 H 1.088553 2.133585 3.394467 2.184563 0.000000 6 H 2.183423 3.392602 2.134634 1.088954 2.458579 7 C 2.470510 1.473844 2.525901 2.874970 3.471291 8 C 2.876398 2.526381 1.473687 2.470134 3.963520 9 H 3.443071 3.922068 1.090559 2.131610 4.307616 10 H 2.130085 1.090756 3.922270 3.441259 2.492552 11 C 4.218744 3.779864 2.441821 3.675224 5.304966 12 H 4.879192 4.663750 2.703391 4.045557 5.937753 13 H 4.919240 4.219069 3.452534 4.600696 6.002101 14 C 3.675517 2.442289 3.778768 4.217111 4.572997 15 H 4.043762 2.702107 4.661517 4.875871 4.763775 16 H 4.601066 3.452883 4.218003 4.917757 5.560470 17 O 3.397032 3.268156 3.790830 3.660178 3.888498 18 S 3.692714 3.766787 3.165280 3.383446 4.360980 19 O 4.759311 4.693804 3.561936 4.218362 5.565143 6 7 8 9 10 6 H 0.000000 7 C 3.962456 0.000000 8 C 3.471593 1.487081 0.000000 9 H 2.495638 3.497603 2.186904 0.000000 10 H 4.304994 2.188102 3.498747 5.012665 0.000000 11 C 4.573431 2.486080 1.343481 2.636351 4.657848 12 H 4.766503 3.487038 2.137944 2.437194 5.613800 13 H 5.560870 2.770943 2.141001 3.716906 4.923030 14 C 5.303696 1.343416 2.485309 4.655703 2.638618 15 H 5.934489 2.136675 3.485681 5.610755 2.437881 16 H 6.001140 2.141159 2.770354 4.920675 3.718885 17 O 4.271359 3.413095 3.719300 4.482060 3.674139 18 S 3.914210 3.568552 3.284069 3.564140 4.475333 19 O 4.772518 4.074226 3.457035 3.653064 5.461596 11 12 13 14 15 11 C 0.000000 12 H 1.080410 0.000000 13 H 1.080590 1.800767 0.000000 14 C 2.942324 4.022149 2.700943 0.000000 15 H 4.022367 5.102279 3.723742 1.080245 0.000000 16 H 2.701170 3.723051 2.085023 1.080289 1.801012 17 O 4.574692 5.182073 5.019826 4.012096 4.342469 18 S 3.920714 4.276846 4.518248 4.327320 4.948194 19 O 3.588463 3.715600 4.080317 4.639629 5.405521 16 17 18 19 16 H 0.000000 17 O 4.601918 0.000000 18 S 4.710780 1.407232 0.000000 19 O 4.703342 2.626521 1.407551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084770 0.8368881 0.7572346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1308945086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117718011485E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000327724 -0.000065309 0.000254900 2 6 -0.000255379 -0.000058901 0.000195833 3 6 -0.000339417 -0.000062648 0.000256104 4 6 -0.000366385 -0.000071938 0.000283725 5 1 -0.000031379 -0.000004933 0.000024292 6 1 -0.000036258 -0.000006092 0.000027546 7 6 -0.000199153 -0.000051029 0.000143864 8 6 -0.000232820 -0.000050743 0.000170028 9 1 -0.000031561 -0.000005439 0.000023918 10 1 -0.000020439 -0.000004951 0.000015949 11 6 -0.000166126 -0.000040678 0.000104810 12 1 -0.000016280 -0.000003239 0.000010110 13 1 -0.000005525 -0.000003659 0.000004037 14 6 -0.000119110 -0.000048652 0.000089974 15 1 -0.000008094 -0.000004035 0.000006484 16 1 -0.000006215 -0.000004494 0.000004645 17 8 0.000774793 0.000200106 -0.000632188 18 16 0.001092439 0.000218389 -0.000893929 19 8 0.000294633 0.000068245 -0.000090101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092439 RMS 0.000267815 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 = 0.003183649 at pt 143 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.06802 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659189 -2.119558 0.735696 2 6 0 -1.465553 -1.537708 -0.172870 3 6 0 -0.142165 0.018832 1.787726 4 6 0 0.026890 -1.317067 1.741141 5 1 0 -0.488737 -3.194592 0.750550 6 1 0 0.670215 -1.842337 2.445415 7 6 0 -1.691540 -0.081675 -0.204659 8 6 0 -1.026399 0.730973 0.848225 9 1 0 0.357709 0.631859 2.538456 10 1 0 -1.977975 -2.123552 -0.937036 11 6 0 -1.206293 2.057131 0.965994 12 1 0 -0.720284 2.658770 1.720375 13 1 0 -1.843834 2.636115 0.313321 14 6 0 -2.459526 0.460713 -1.164238 15 1 0 -2.941310 -0.119940 -1.937307 16 1 0 -2.655592 1.519662 -1.249091 17 8 0 1.368301 -0.709857 -1.643888 18 16 0 1.849679 0.215748 -0.699776 19 8 0 2.009157 1.609838 -0.590827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346946 0.000000 3 C 2.438605 2.831627 0.000000 4 C 1.457949 2.437110 1.347360 0.000000 5 H 1.088564 2.133574 3.394399 2.184546 0.000000 6 H 2.183416 3.392598 2.134588 1.088934 2.458522 7 C 2.470422 1.473809 2.525918 2.874949 3.471226 8 C 2.876289 2.526342 1.473661 2.470058 3.963418 9 H 3.443011 3.922065 1.090537 2.131541 4.307529 10 H 2.130080 1.090751 3.922287 3.441298 2.492569 11 C 4.218661 3.779828 2.441777 3.675161 5.304894 12 H 4.879113 4.663714 2.703337 4.045489 5.937678 13 H 4.919168 4.219038 3.452495 4.600645 6.002050 14 C 3.675427 2.442228 3.778824 4.217107 4.572928 15 H 4.043698 2.702067 4.661582 4.875891 4.763735 16 H 4.600971 3.452819 4.218064 4.917747 5.560398 17 O 3.429343 3.298478 3.819485 3.691411 3.918651 18 S 3.716001 3.787216 3.192787 3.410303 4.382015 19 O 4.773692 4.706947 3.580084 4.234884 5.578648 6 7 8 9 10 6 H 0.000000 7 C 3.962412 0.000000 8 C 3.471519 1.487069 0.000000 9 H 2.495589 3.497604 2.186884 0.000000 10 H 4.304993 2.188077 3.498709 5.012659 0.000000 11 C 4.573382 2.486038 1.343476 2.636312 4.657803 12 H 4.766459 3.486995 2.137932 2.437148 5.613753 13 H 5.560827 2.770899 2.141002 3.716862 4.922989 14 C 5.303670 1.343421 2.485337 4.655754 2.638549 15 H 5.934477 2.136694 3.485703 5.610810 2.437831 16 H 6.001117 2.141149 2.770385 4.920741 3.718811 17 O 4.300260 3.439276 3.744490 4.507050 3.700775 18 S 3.939426 3.588013 3.306599 3.589606 4.492166 19 O 4.788428 4.087237 3.472446 3.670986 5.473142 11 12 13 14 15 11 C 0.000000 12 H 1.080400 0.000000 13 H 1.080584 1.800744 0.000000 14 C 2.942283 4.022115 2.700858 0.000000 15 H 4.022323 5.102237 3.723657 1.080236 0.000000 16 H 2.701100 3.722998 2.084838 1.080285 1.800992 17 O 4.593064 5.198856 5.034283 4.031445 4.359683 18 S 3.937569 4.293041 4.530627 4.341081 4.959612 19 O 3.600400 3.727166 4.088553 4.649561 5.414080 16 17 18 19 16 H 0.000000 17 O 4.617178 0.000000 18 S 4.722225 1.407060 0.000000 19 O 4.711829 2.626903 1.407406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068142 0.8284981 0.7510798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6755569021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119088114316E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=1.19D-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 -0.000293122 -0.000056732 0.000231414 2 6 -0.000216368 -0.000051593 0.000170892 3 6 -0.000331149 -0.000057484 0.000252066 4 6 -0.000349746 -0.000066262 0.000274218 5 1 -0.000027351 -0.000004379 0.000021513 6 1 -0.000035553 -0.000005519 0.000026791 7 6 -0.000179576 -0.000045501 0.000133267 8 6 -0.000219920 -0.000045862 0.000163755 9 1 -0.000032117 -0.000005227 0.000024148 10 1 -0.000015673 -0.000004176 0.000012844 11 6 -0.000155785 -0.000036465 0.000099468 12 1 -0.000015927 -0.000002937 0.000009865 13 1 -0.000003987 -0.000003622 0.000003704 14 6 -0.000112790 -0.000044667 0.000087443 15 1 -0.000007072 -0.000003633 0.000006053 16 1 -0.000007137 -0.000003941 0.000005359 17 8 0.000703726 0.000186193 -0.000587360 18 16 0.001021395 0.000196039 -0.000840181 19 8 0.000278153 0.000055767 -0.000095260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021395 RMS 0.000249383 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 = 0.003364872 at pt 143 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37313 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668069 -2.121278 0.742779 2 6 0 -1.471988 -1.539228 -0.167789 3 6 0 -0.152680 0.016924 1.795888 4 6 0 0.015908 -1.319004 1.749849 5 1 0 -0.498463 -3.196444 0.758480 6 1 0 0.657058 -1.844528 2.455885 7 6 0 -1.696974 -0.083092 -0.200492 8 6 0 -1.033286 0.729492 0.853344 9 1 0 0.345671 0.629799 2.547723 10 1 0 -1.983312 -2.125006 -0.932734 11 6 0 -1.211129 2.056097 0.969134 12 1 0 -0.726214 2.657692 1.724238 13 1 0 -1.845808 2.635502 0.314056 14 6 0 -2.463104 0.459363 -1.161523 15 1 0 -2.943934 -0.121272 -1.935188 16 1 0 -2.658557 1.518374 -1.246983 17 8 0 1.384440 -0.705712 -1.657709 18 16 0 1.861585 0.217761 -0.709601 19 8 0 2.015780 1.611696 -0.593081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346923 0.000000 3 C 2.438559 2.831643 0.000000 4 C 1.457964 2.437144 1.347310 0.000000 5 H 1.088574 2.133562 3.394336 2.184530 0.000000 6 H 2.183411 3.392596 2.134543 1.088914 2.458473 7 C 2.470346 1.473778 2.525940 2.874939 3.471169 8 C 2.876195 2.526313 1.473638 2.469993 3.963332 9 H 3.442952 3.922061 1.090517 2.131473 4.307446 10 H 2.130076 1.090748 3.922302 3.441333 2.492581 11 C 4.218603 3.779815 2.441733 3.675111 5.304852 12 H 4.879057 4.663698 2.703282 4.045431 5.937632 13 H 4.919128 4.219038 3.452456 4.600609 6.002036 14 C 3.675354 2.442168 3.778901 4.217129 4.572871 15 H 4.043648 2.702022 4.661665 4.875933 4.763701 16 H 4.600898 3.452757 4.218155 4.917772 5.560341 17 O 3.461063 3.327730 3.848671 3.722963 3.948042 18 S 3.738938 3.807004 3.221036 3.437595 4.402486 19 O 4.787761 4.719504 3.598985 4.251801 5.591632 6 7 8 9 10 6 H 0.000000 7 C 3.962380 0.000000 8 C 3.471452 1.487058 0.000000 9 H 2.495534 3.497613 2.186866 0.000000 10 H 4.304992 2.188055 3.498683 5.012653 0.000000 11 C 4.573338 2.486000 1.343472 2.636266 4.657788 12 H 4.766417 3.486955 2.137921 2.437092 5.613733 13 H 5.560794 2.770859 2.141003 3.716812 4.922990 14 C 5.303674 1.343426 2.485365 4.655832 2.638467 15 H 5.934499 2.136712 3.485726 5.610891 2.437757 16 H 6.001137 2.141140 2.770417 4.920848 3.718727 17 O 4.329854 3.465003 3.769694 4.533022 3.725820 18 S 3.965377 3.607360 3.329406 3.616342 4.507946 19 O 4.804977 4.100119 3.488156 3.690263 5.483707 11 12 13 14 15 11 C 0.000000 12 H 1.080390 0.000000 13 H 1.080580 1.800721 0.000000 14 C 2.942227 4.022071 2.700735 0.000000 15 H 4.022267 5.102188 3.723545 1.080228 0.000000 16 H 2.700994 3.722922 2.084557 1.080283 1.800974 17 O 4.611385 5.215833 5.048373 4.050580 4.376459 18 S 3.954643 4.309703 4.542918 4.354945 4.970918 19 O 3.612611 3.739334 4.096699 4.659550 5.422472 16 17 18 19 16 H 0.000000 17 O 4.632610 0.000000 18 S 4.734137 1.406904 0.000000 19 O 4.720776 2.627242 1.407270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051401 0.8202153 0.7449897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2244141693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120363936120E-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=2.20D-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 -0.000261540 -0.000048775 0.000210267 2 6 -0.000181211 -0.000045127 0.000148813 3 6 -0.000323059 -0.000052644 0.000247739 4 6 -0.000334178 -0.000061185 0.000264893 5 1 -0.000023681 -0.000003828 0.000019051 6 1 -0.000034937 -0.000004974 0.000025924 7 6 -0.000161610 -0.000040558 0.000123678 8 6 -0.000207610 -0.000041379 0.000157865 9 1 -0.000032668 -0.000005112 0.000024127 10 1 -0.000011315 -0.000003360 0.000010313 11 6 -0.000145630 -0.000032624 0.000094197 12 1 -0.000015545 -0.000002666 0.000009540 13 1 -0.000002442 -0.000003677 0.000003485 14 6 -0.000106581 -0.000040948 0.000084888 15 1 -0.000006110 -0.000003228 0.000005683 16 1 -0.000007880 -0.000003510 0.000005954 17 8 0.000641390 0.000173518 -0.000547743 18 16 0.000951439 0.000175329 -0.000789681 19 8 0.000263168 0.000044750 -0.000098993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951439 RMS 0.000232371 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 = 0.003634404 at pt 191 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67823 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676540 -2.122891 0.749688 2 6 0 -1.477761 -1.540622 -0.163085 3 6 0 -0.163659 0.015025 1.804499 4 6 0 0.004670 -1.320904 1.758878 5 1 0 -0.507478 -3.198143 0.766010 6 1 0 0.643352 -1.846701 2.466916 7 6 0 -1.702222 -0.084446 -0.196362 8 6 0 -1.040267 0.728052 0.858615 9 1 0 0.332708 0.627693 2.557786 10 1 0 -1.987438 -2.126274 -0.929222 11 6 0 -1.215964 2.055121 0.972325 12 1 0 -0.732357 2.656655 1.728301 13 1 0 -1.847470 2.634980 0.314596 14 6 0 -2.466718 0.458034 -1.158687 15 1 0 -2.946389 -0.122565 -1.933087 16 1 0 -2.661967 1.517055 -1.244468 17 8 0 1.400240 -0.701566 -1.671547 18 16 0 1.873448 0.219665 -0.719502 19 8 0 2.022505 1.613393 -0.595578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346903 0.000000 3 C 2.438516 2.831658 0.000000 4 C 1.457976 2.437175 1.347265 0.000000 5 H 1.088584 2.133551 3.394278 2.184516 0.000000 6 H 2.183407 3.392596 2.134500 1.088896 2.458432 7 C 2.470281 1.473750 2.525968 2.874938 3.471120 8 C 2.876115 2.526293 1.473616 2.469937 3.963262 9 H 3.442893 3.922056 1.090497 2.131406 4.307365 10 H 2.130071 1.090745 3.922316 3.441366 2.492588 11 C 4.218569 3.779823 2.441689 3.675072 5.304837 12 H 4.879022 4.663700 2.703226 4.045382 5.937612 13 H 4.919118 4.219066 3.452419 4.600586 6.002056 14 C 3.675297 2.442107 3.778996 4.217175 4.572823 15 H 4.043612 2.701973 4.661766 4.875999 4.763673 16 H 4.600846 3.452698 4.218274 4.917830 5.560299 17 O 3.492215 3.355945 3.878425 3.754866 3.976678 18 S 3.761454 3.826071 3.249964 3.465264 4.422326 19 O 4.801501 4.731461 3.618627 4.269101 5.604071 6 7 8 9 10 6 H 0.000000 7 C 3.962361 0.000000 8 C 3.471392 1.487049 0.000000 9 H 2.495473 3.497629 2.186850 0.000000 10 H 4.304993 2.188034 3.498667 5.012648 0.000000 11 C 4.573300 2.485965 1.343469 2.636213 4.657802 12 H 4.766376 3.486918 2.137913 2.437026 5.613739 13 H 5.560768 2.770822 2.141006 3.716757 4.923029 14 C 5.303710 1.343432 2.485393 4.655936 2.638373 15 H 5.934552 2.136731 3.485749 5.610998 2.437659 16 H 6.001196 2.141131 2.770450 4.920993 3.718631 17 O 4.360171 3.490312 3.794944 4.560024 3.749293 18 S 3.992025 3.626510 3.352409 3.644308 4.522594 19 O 4.822156 4.112860 3.504151 3.710893 5.493275 11 12 13 14 15 11 C 0.000000 12 H 1.080379 0.000000 13 H 1.080576 1.800697 0.000000 14 C 2.942157 4.022020 2.700579 0.000000 15 H 4.022201 5.102133 3.723406 1.080219 0.000000 16 H 2.700854 3.722826 2.084188 1.080280 1.800957 17 O 4.629677 5.233029 5.062107 4.069529 4.392815 18 S 3.971856 4.326763 4.555034 4.368838 4.982041 19 O 3.625069 3.752076 4.104725 4.669590 5.430689 16 17 18 19 16 H 0.000000 17 O 4.648247 0.000000 18 S 4.746451 1.406764 0.000000 19 O 4.730181 2.627539 1.407143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034563 0.8120510 0.7389737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7778194997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000562 -0.000125 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121553932985E-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=2.21D-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 -0.000232790 -0.000041372 0.000191279 2 6 -0.000149633 -0.000039405 0.000129341 3 6 -0.000314814 -0.000048100 0.000242858 4 6 -0.000319471 -0.000056668 0.000255524 5 1 -0.000020354 -0.000003264 0.000016894 6 1 -0.000034394 -0.000004458 0.000024924 7 6 -0.000145095 -0.000036159 0.000114939 8 6 -0.000195728 -0.000037268 0.000152176 9 1 -0.000033177 -0.000005095 0.000023814 10 1 -0.000007327 -0.000002483 0.000008318 11 6 -0.000135696 -0.000029151 0.000089006 12 1 -0.000015142 -0.000002432 0.000009147 13 1 -0.000000915 -0.000003819 0.000003390 14 6 -0.000100526 -0.000037503 0.000082295 15 1 -0.000005215 -0.000002828 0.000005378 16 1 -0.000008459 -0.000003208 0.000006436 17 8 0.000586828 0.000162074 -0.000512464 18 16 0.000882338 0.000156011 -0.000741778 19 8 0.000249566 0.000035125 -0.000101479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882338 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 = 0.004032857 at pt 191 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98334 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684594 -2.124396 0.756426 2 6 0 -1.482865 -1.541892 -0.158752 3 6 0 -0.175089 0.013139 1.813547 4 6 0 -0.006816 -1.322766 1.768221 5 1 0 -0.515771 -3.199689 0.773144 6 1 0 0.629106 -1.848856 2.478496 7 6 0 -1.707273 -0.085739 -0.192271 8 6 0 -1.047325 0.726657 0.864030 9 1 0 0.318829 0.625545 2.568627 10 1 0 -1.990352 -2.127359 -0.926481 11 6 0 -1.220774 2.054205 0.975558 12 1 0 -0.738687 2.655661 1.732550 13 1 0 -1.848796 2.634552 0.314934 14 6 0 -2.470356 0.456728 -1.155734 15 1 0 -2.948666 -0.123818 -1.931003 16 1 0 -2.665808 1.515707 -1.241554 17 8 0 1.415747 -0.697421 -1.685438 18 16 0 1.885201 0.221461 -0.729456 19 8 0 2.029339 1.614927 -0.598307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346885 0.000000 3 C 2.438475 2.831671 0.000000 4 C 1.457986 2.437204 1.347223 0.000000 5 H 1.088593 2.133540 3.394225 2.184503 0.000000 6 H 2.183404 3.392598 2.134458 1.088879 2.458397 7 C 2.470227 1.473725 2.525999 2.874946 3.471079 8 C 2.876049 2.526281 1.473597 2.469890 3.963206 9 H 3.442835 3.922051 1.090478 2.131340 4.307288 10 H 2.130068 1.090744 3.922329 3.441396 2.492590 11 C 4.218557 3.779850 2.441646 3.675043 5.304847 12 H 4.879005 4.663719 2.703170 4.045341 5.937615 13 H 4.919133 4.219119 3.452383 4.600576 6.002106 14 C 3.675256 2.442047 3.779107 4.217243 4.572785 15 H 4.043589 2.701922 4.661882 4.876086 4.763651 16 H 4.600813 3.452640 4.218416 4.917917 5.560272 17 O 3.522838 3.383172 3.908778 3.787149 4.004588 18 S 3.783482 3.844344 3.279490 3.493243 4.441479 19 O 4.814901 4.742815 3.638992 4.286772 5.615958 6 7 8 9 10 6 H 0.000000 7 C 3.962353 0.000000 8 C 3.471338 1.487041 0.000000 9 H 2.495407 3.497653 2.186836 0.000000 10 H 4.304996 2.188015 3.498662 5.012642 0.000000 11 C 4.573266 2.485934 1.343468 2.636156 4.657841 12 H 4.766336 3.486885 2.137906 2.436952 5.613768 13 H 5.560750 2.770788 2.141010 3.716698 4.923103 14 C 5.303773 1.343439 2.485423 4.656063 2.638270 15 H 5.934634 2.136749 3.485773 5.611127 2.437541 16 H 6.001292 2.141124 2.770482 4.921172 3.718526 17 O 4.391235 3.515246 3.820276 4.588087 3.771239 18 S 4.019321 3.645381 3.375519 3.673439 4.536042 19 O 4.839954 4.125457 3.520414 3.732853 5.501846 11 12 13 14 15 11 C 0.000000 12 H 1.080367 0.000000 13 H 1.080574 1.800673 0.000000 14 C 2.942073 4.021961 2.700392 0.000000 15 H 4.022126 5.102072 3.723245 1.080211 0.000000 16 H 2.700684 3.722713 2.083741 1.080279 1.800941 17 O 4.647966 5.250465 5.075507 4.088330 4.408789 18 S 3.989123 4.344144 4.566890 4.382686 4.992915 19 O 3.637753 3.765367 4.112612 4.679680 5.438736 16 17 18 19 16 H 0.000000 17 O 4.664125 0.000000 18 S 4.759096 1.406639 0.000000 19 O 4.740044 2.627794 1.407027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017664 0.8040151 0.7330394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3360812470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122665209826E-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=2.22D-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 -0.000206652 -0.000034482 0.000174231 2 6 -0.000121385 -0.000034336 0.000112247 3 6 -0.000306208 -0.000043824 0.000237235 4 6 -0.000305409 -0.000052657 0.000245942 5 1 -0.000017352 -0.000002676 0.000015017 6 1 -0.000033888 -0.000003962 0.000023775 7 6 -0.000129903 -0.000032269 0.000106902 8 6 -0.000184165 -0.000033510 0.000146593 9 1 -0.000033612 -0.000005172 0.000023197 10 1 -0.000003689 -0.000001544 0.000006825 11 6 -0.000125995 -0.000026032 0.000083891 12 1 -0.000014712 -0.000002228 0.000008686 13 1 0.000000579 -0.000004042 0.000003412 14 6 -0.000094636 -0.000034322 0.000079653 15 1 -0.000004390 -0.000002428 0.000005129 16 1 -0.000008885 -0.000003041 0.000006815 17 8 0.000539075 0.000151807 -0.000480744 18 16 0.000814006 0.000137877 -0.000695918 19 8 0.000237222 0.000026840 -0.000102887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814006 RMS 0.000201747 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 = 0.004661954 at pt 25 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.28844 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692226 -2.125794 0.762995 2 6 0 -1.487299 -1.543038 -0.154780 3 6 0 -0.186952 0.011267 1.823013 4 6 0 -0.018536 -1.324588 1.777864 5 1 0 -0.523342 -3.201083 0.779896 6 1 0 0.614331 -1.850991 2.490607 7 6 0 -1.712119 -0.086969 -0.188220 8 6 0 -1.054446 0.725308 0.869581 9 1 0 0.304055 0.623359 2.580219 10 1 0 -1.992063 -2.128263 -0.924486 11 6 0 -1.225537 2.053351 0.978824 12 1 0 -0.745174 2.654713 1.736969 13 1 0 -1.849765 2.634217 0.315069 14 6 0 -2.474008 0.455444 -1.152667 15 1 0 -2.950763 -0.125034 -1.928935 16 1 0 -2.670066 1.514328 -1.238254 17 8 0 1.431013 -0.693277 -1.699413 18 16 0 1.896773 0.223146 -0.739434 19 8 0 2.036295 1.616295 -0.601255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.438436 2.831683 0.000000 4 C 1.457995 2.437231 1.347185 0.000000 5 H 1.088601 2.133529 3.394177 2.184491 0.000000 6 H 2.183403 3.392602 2.134417 1.088863 2.458368 7 C 2.470182 1.473703 2.526033 2.874962 3.471044 8 C 2.875995 2.526275 1.473579 2.469850 3.963162 9 H 3.442779 3.922046 1.090462 2.131276 4.307215 10 H 2.130064 1.090744 3.922341 3.441423 2.492590 11 C 4.218561 3.779893 2.441603 3.675022 5.304877 12 H 4.879004 4.663751 2.703114 4.045307 5.937638 13 H 4.919170 4.219194 3.452348 4.600576 6.002181 14 C 3.675228 2.441988 3.779232 4.217329 4.572755 15 H 4.043578 2.701868 4.662011 4.876191 4.763635 16 H 4.600798 3.452585 4.218579 4.918030 5.560257 17 O 3.552984 3.409477 3.939756 3.819843 4.031819 18 S 3.804961 3.861758 3.309523 3.521460 4.459895 19 O 4.827963 4.753571 3.660057 4.304803 5.627294 6 7 8 9 10 6 H 0.000000 7 C 3.962355 0.000000 8 C 3.471290 1.487034 0.000000 9 H 2.495338 3.497682 2.186825 0.000000 10 H 4.305000 2.187998 3.498666 5.012638 0.000000 11 C 4.573236 2.485905 1.343468 2.636095 4.657901 12 H 4.766297 3.486855 2.137900 2.436873 5.613816 13 H 5.560739 2.770758 2.141016 3.716637 4.923206 14 C 5.303859 1.343445 2.485452 4.656208 2.638158 15 H 5.934743 2.136768 3.485798 5.611275 2.437407 16 H 6.001420 2.141118 2.770514 4.921378 3.718415 17 O 4.423068 3.539858 3.845727 4.617230 3.791721 18 S 4.047205 3.663894 3.398646 3.703650 4.548232 19 O 4.858360 4.137912 3.536933 3.756109 5.509433 11 12 13 14 15 11 C 0.000000 12 H 1.080356 0.000000 13 H 1.080572 1.800650 0.000000 14 C 2.941979 4.021896 2.700182 0.000000 15 H 4.022042 5.102006 3.723065 1.080204 0.000000 16 H 2.700490 3.722585 2.083233 1.080278 1.800927 17 O 4.666280 5.268164 5.088600 4.107028 4.424425 18 S 4.006355 4.361763 4.578404 4.396414 5.003474 19 O 3.650646 3.779177 4.120349 4.689826 5.446623 16 17 18 19 16 H 0.000000 17 O 4.680282 0.000000 18 S 4.772001 1.406529 0.000000 19 O 4.750368 2.628010 1.406919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000757 0.7961157 0.7271933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8994574970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123703687196E-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 -0.000182919 -0.000028056 0.000158921 2 6 -0.000096231 -0.000029852 0.000097310 3 6 -0.000297110 -0.000039805 0.000230801 4 6 -0.000291795 -0.000049104 0.000235998 5 1 -0.000014647 -0.000002060 0.000013397 6 1 -0.000033402 -0.000003489 0.000022470 7 6 -0.000115938 -0.000028849 0.000099465 8 6 -0.000172857 -0.000030068 0.000141021 9 1 -0.000033951 -0.000005332 0.000022275 10 1 -0.000000381 -0.000000546 0.000005790 11 6 -0.000116521 -0.000023254 0.000078838 12 1 -0.000014259 -0.000002056 0.000008165 13 1 0.000002026 -0.000004337 0.000003547 14 6 -0.000088913 -0.000031403 0.000076938 15 1 -0.000003634 -0.000002032 0.000004929 16 1 -0.000009165 -0.000003002 0.000007097 17 8 0.000497234 0.000142642 -0.000451869 18 16 0.000746444 0.000120788 -0.000651726 19 8 0.000226019 0.000019816 -0.000103366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746444 RMS 0.000187793 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 = 0.005554701 at pt 34 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.59355 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699435 -2.127085 0.769401 2 6 0 -1.491069 -1.544062 -0.151152 3 6 0 -0.199228 0.009410 1.832874 4 6 0 -0.030478 -1.326369 1.787793 5 1 0 -0.530197 -3.202326 0.786282 6 1 0 0.599044 -1.853107 2.503223 7 6 0 -1.716756 -0.088138 -0.184209 8 6 0 -1.061613 0.724004 0.875255 9 1 0 0.288413 0.621137 2.592525 10 1 0 -1.992592 -2.128989 -0.923202 11 6 0 -1.230233 2.052558 0.982113 12 1 0 -0.751791 2.653812 1.741542 13 1 0 -1.850358 2.633972 0.315004 14 6 0 -2.477667 0.454180 -1.149490 15 1 0 -2.952680 -0.126215 -1.926878 16 1 0 -2.674722 1.512919 -1.234583 17 8 0 1.446095 -0.689131 -1.713504 18 16 0 1.908097 0.224722 -0.749408 19 8 0 2.043389 1.617496 -0.604416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346855 0.000000 3 C 2.438399 2.831693 0.000000 4 C 1.458002 2.437257 1.347150 0.000000 5 H 1.088610 2.133518 3.394134 2.184481 0.000000 6 H 2.183404 3.392609 2.134379 1.088849 2.458346 7 C 2.470145 1.473683 2.526070 2.874985 3.471015 8 C 2.875950 2.526276 1.473562 2.469817 3.963129 9 H 3.442724 3.922041 1.090446 2.131212 4.307146 10 H 2.130061 1.090745 3.922353 3.441450 2.492586 11 C 4.218579 3.779948 2.441561 3.675008 5.304924 12 H 4.879014 4.663794 2.703060 4.045278 5.937675 13 H 4.919224 4.219284 3.452316 4.600584 6.002275 14 C 3.675212 2.441930 3.779365 4.217430 4.572733 15 H 4.043577 2.701814 4.662148 4.876312 4.763625 16 H 4.600797 3.452533 4.218756 4.918164 5.560253 17 O 3.582712 3.434936 3.971378 3.852976 4.058426 18 S 3.825833 3.878252 3.339965 3.549838 4.477531 19 O 4.840696 4.763748 3.681801 4.323186 5.638092 6 7 8 9 10 6 H 0.000000 7 C 3.962365 0.000000 8 C 3.471248 1.487028 0.000000 9 H 2.495265 3.497717 2.186816 0.000000 10 H 4.305006 2.187983 3.498677 5.012635 0.000000 11 C 4.573210 2.485879 1.343468 2.636034 4.657978 12 H 4.766260 3.486828 2.137897 2.436793 5.613879 13 H 5.560733 2.770731 2.141023 3.716577 4.923331 14 C 5.303964 1.343452 2.485480 4.656366 2.638042 15 H 5.934872 2.136786 3.485823 5.611437 2.437261 16 H 6.001572 2.141114 2.770546 4.921605 3.718299 17 O 4.455685 3.564205 3.871334 4.647463 3.810818 18 S 4.075611 3.681968 3.421695 3.734841 4.559115 19 O 4.877360 4.150235 3.553701 3.780622 5.516060 11 12 13 14 15 11 C 0.000000 12 H 1.080345 0.000000 13 H 1.080570 1.800626 0.000000 14 C 2.941877 4.021828 2.699955 0.000000 15 H 4.021953 5.101938 3.722873 1.080198 0.000000 16 H 2.700278 3.722449 2.082680 1.080277 1.800914 17 O 4.684650 5.286144 5.101418 4.125673 4.439777 18 S 4.023465 4.379534 4.589494 4.409949 5.013656 19 O 3.663735 3.793481 4.127932 4.700038 5.454369 16 17 18 19 16 H 0.000000 17 O 4.696756 0.000000 18 S 4.785089 1.406433 0.000000 19 O 4.761157 2.628186 1.406822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983908 0.7883594 0.7214400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4681563115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124674306730E-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=2.23D-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 -0.000161363 -0.000022065 0.000145144 2 6 -0.000073945 -0.000025879 0.000084316 3 6 -0.000287468 -0.000036022 0.000223532 4 6 -0.000278497 -0.000045971 0.000225624 5 1 -0.000012222 -0.000001419 0.000012005 6 1 -0.000032914 -0.000003036 0.000021018 7 6 -0.000103111 -0.000025860 0.000092548 8 6 -0.000161765 -0.000026915 0.000135416 9 1 -0.000034183 -0.000005569 0.000021069 10 1 0.000002606 0.000000503 0.000005172 11 6 -0.000107275 -0.000020804 0.000073833 12 1 -0.000013778 -0.000001910 0.000007586 13 1 0.000003414 -0.000004698 0.000003786 14 6 -0.000083342 -0.000028732 0.000074140 15 1 -0.000002945 -0.000001646 0.000004770 16 1 -0.000009315 -0.000003085 0.000007290 17 8 0.000460472 0.000134533 -0.000425197 18 16 0.000679800 0.000104607 -0.000609003 19 8 0.000215830 0.000013967 -0.000103051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679800 RMS 0.000174584 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 = 0.006751150 at pt 51 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.89866 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706224 -2.128270 0.775651 2 6 0 -1.494185 -1.544965 -0.147853 3 6 0 -0.211896 0.007569 1.843104 4 6 0 -0.042628 -1.328111 1.797989 5 1 0 -0.536350 -3.203423 0.792321 6 1 0 0.583264 -1.855204 2.516317 7 6 0 -1.721177 -0.089247 -0.180238 8 6 0 -1.068809 0.722747 0.881043 9 1 0 0.271934 0.618881 2.605501 10 1 0 -1.991965 -2.129541 -0.922590 11 6 0 -1.234839 2.051826 0.985418 12 1 0 -0.758505 2.652959 1.746251 13 1 0 -1.850561 2.633815 0.314742 14 6 0 -2.481325 0.452932 -1.146208 15 1 0 -2.954419 -0.127365 -1.924829 16 1 0 -2.679757 1.511474 -1.230557 17 8 0 1.461050 -0.684978 -1.727742 18 16 0 1.919105 0.226188 -0.759350 19 8 0 2.050641 1.618533 -0.607781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346843 0.000000 3 C 2.438365 2.831702 0.000000 4 C 1.458008 2.437282 1.347119 0.000000 5 H 1.088618 2.133508 3.394095 2.184473 0.000000 6 H 2.183406 3.392617 2.134343 1.088836 2.458331 7 C 2.470115 1.473665 2.526107 2.875012 3.470991 8 C 2.875912 2.526281 1.473547 2.469789 3.963104 9 H 3.442671 3.922037 1.090433 2.131151 4.307081 10 H 2.130060 1.090747 3.922365 3.441475 2.492581 11 C 4.218606 3.780010 2.441521 3.674999 5.304980 12 H 4.879031 4.663843 2.703008 4.045254 5.937722 13 H 4.919288 4.219385 3.452287 4.600598 6.002381 14 C 3.675205 2.441875 3.779503 4.217541 4.572719 15 H 4.043586 2.701761 4.662291 4.876442 4.763622 16 H 4.600808 3.452484 4.218940 4.918311 5.560259 17 O 3.612083 3.459630 4.003662 3.886572 4.084469 18 S 3.846044 3.893773 3.370716 3.578299 4.494349 19 O 4.853115 4.773369 3.704203 4.341914 5.648368 6 7 8 9 10 6 H 0.000000 7 C 3.962381 0.000000 8 C 3.471210 1.487023 0.000000 9 H 2.495191 3.497754 2.186810 0.000000 10 H 4.305014 2.187969 3.498693 5.012633 0.000000 11 C 4.573187 2.485855 1.343470 2.635976 4.658064 12 H 4.766223 3.486803 2.137894 2.436717 5.613951 13 H 5.560731 2.770707 2.141031 3.716520 4.923469 14 C 5.304082 1.343459 2.485508 4.656533 2.637924 15 H 5.935015 2.136805 3.485848 5.611607 2.437110 16 H 6.001740 2.141110 2.770577 4.921843 3.718183 17 O 4.489095 3.588347 3.897131 4.678787 3.828622 18 S 4.104468 3.699531 3.444574 3.766909 4.568652 19 O 4.896941 4.162442 3.570714 3.806348 5.521759 11 12 13 14 15 11 C 0.000000 12 H 1.080334 0.000000 13 H 1.080570 1.800603 0.000000 14 C 2.941771 4.021759 2.699720 0.000000 15 H 4.021861 5.101870 3.722674 1.080192 0.000000 16 H 2.700058 3.722309 2.082106 1.080278 1.800902 17 O 4.703100 5.304421 5.113990 4.144314 4.454900 18 S 4.040363 4.397369 4.600079 4.423218 5.023403 19 O 3.677011 3.808256 4.135363 4.710334 5.461996 16 17 18 19 16 H 0.000000 17 O 4.713584 0.000000 18 S 4.798283 1.406351 0.000000 19 O 4.772418 2.628325 1.406733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967196 0.7807514 0.7157834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0423525945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125581250342E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-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 -0.000141802 -0.000016480 0.000132730 2 6 -0.000054302 -0.000022370 0.000073076 3 6 -0.000277291 -0.000032466 0.000215472 4 6 -0.000265423 -0.000043212 0.000214803 5 1 -0.000010049 -0.000000757 0.000010818 6 1 -0.000032408 -0.000002607 0.000019426 7 6 -0.000091340 -0.000023258 0.000086072 8 6 -0.000150889 -0.000024027 0.000129777 9 1 -0.000034302 -0.000005871 0.000019600 10 1 0.000005286 0.000001593 0.000004908 11 6 -0.000098256 -0.000018663 0.000068871 12 1 -0.000013270 -0.000001791 0.000006961 13 1 0.000004742 -0.000005113 0.000004116 14 6 -0.000077930 -0.000026302 0.000071262 15 1 -0.000002320 -0.000001268 0.000004646 16 1 -0.000009340 -0.000003278 0.000007400 17 8 0.000428032 0.000127422 -0.000400187 18 16 0.000614341 0.000089243 -0.000567681 19 8 0.000206521 0.000009204 -0.000102070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614341 RMS 0.000162051 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 = 0.008286432 at pt 34 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.20376 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712599 -2.129350 0.781753 2 6 0 -1.496660 -1.545751 -0.144864 3 6 0 -0.224934 0.005744 1.853676 4 6 0 -0.054971 -1.329815 1.808433 5 1 0 -0.541812 -3.204373 0.798034 6 1 0 0.567013 -1.857285 2.529854 7 6 0 -1.725382 -0.090299 -0.176308 8 6 0 -1.076019 0.721536 0.886931 9 1 0 0.254651 0.616592 2.619104 10 1 0 -1.990215 -2.129920 -0.922609 11 6 0 -1.239335 2.051153 0.988728 12 1 0 -0.765287 2.652154 1.751077 13 1 0 -1.850357 2.633742 0.314286 14 6 0 -2.484975 0.451698 -1.142825 15 1 0 -2.955983 -0.128492 -1.922784 16 1 0 -2.685150 1.509990 -1.226194 17 8 0 1.475934 -0.680815 -1.742152 18 16 0 1.929731 0.227547 -0.769230 19 8 0 2.058073 1.619408 -0.611345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346833 0.000000 3 C 2.438332 2.831710 0.000000 4 C 1.458014 2.437307 1.347089 0.000000 5 H 1.088626 2.133499 3.394060 2.184466 0.000000 6 H 2.183411 3.392626 2.134308 1.088824 2.458321 7 C 2.470089 1.473650 2.526144 2.875042 3.470971 8 C 2.875881 2.526288 1.473533 2.469766 3.963085 9 H 3.442620 3.922033 1.090421 2.131092 4.307021 10 H 2.130059 1.090751 3.922376 3.441500 2.492575 11 C 4.218637 3.780075 2.441484 3.674993 5.305041 12 H 4.879052 4.663893 2.702960 4.045233 5.937772 13 H 4.919357 4.219489 3.452260 4.600617 6.002491 14 C 3.675205 2.441822 3.779640 4.217657 4.572710 15 H 4.043603 2.701712 4.662434 4.876579 4.763624 16 H 4.600826 3.452439 4.219126 4.918464 5.560271 17 O 3.641157 3.483641 4.036618 3.920653 4.110011 18 S 3.865543 3.908269 3.401678 3.606767 4.510313 19 O 4.865238 4.782464 3.727246 4.360986 5.658146 6 7 8 9 10 6 H 0.000000 7 C 3.962401 0.000000 8 C 3.471177 1.487019 0.000000 9 H 2.495116 3.497793 2.186806 0.000000 10 H 4.305025 2.187957 3.498713 5.012633 0.000000 11 C 4.573166 2.485833 1.343471 2.635923 4.658154 12 H 4.766189 3.486781 2.137893 2.436649 5.614025 13 H 5.560733 2.770686 2.141041 3.716470 4.923611 14 C 5.304206 1.343465 2.485534 4.656700 2.637809 15 H 5.935167 2.136823 3.485873 5.611779 2.436960 16 H 6.001916 2.141107 2.770607 4.922084 3.718070 17 O 4.523301 3.612340 3.923152 4.711194 3.845224 18 S 4.133701 3.716508 3.467193 3.799744 4.576806 19 O 4.917091 4.174553 3.587971 3.833246 5.526571 11 12 13 14 15 11 C 0.000000 12 H 1.080324 0.000000 13 H 1.080570 1.800579 0.000000 14 C 2.941665 4.021691 2.699487 0.000000 15 H 4.021769 5.101802 3.722476 1.080187 0.000000 16 H 2.699837 3.722171 2.081533 1.080278 1.800891 17 O 4.721656 5.323006 5.126347 4.163001 4.469851 18 S 4.056961 4.415177 4.610081 4.436152 5.032658 19 O 3.690466 3.823476 4.142644 4.720732 5.469532 16 17 18 19 16 H 0.000000 17 O 4.730798 0.000000 18 S 4.811507 1.406282 0.000000 19 O 4.784159 2.628428 1.406654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950706 0.7732963 0.7102266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6222061432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126428153433E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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 -0.000124061 -0.000011278 0.000121512 2 6 -0.000037089 -0.000019266 0.000063391 3 6 -0.000266662 -0.000029131 0.000206723 4 6 -0.000252533 -0.000040803 0.000203566 5 1 -0.000008106 -0.000000077 0.000009808 6 1 -0.000031877 -0.000002193 0.000017710 7 6 -0.000080562 -0.000021012 0.000079999 8 6 -0.000140234 -0.000021383 0.000124102 9 1 -0.000034309 -0.000006232 0.000017898 10 1 0.000007680 0.000002710 0.000004975 11 6 -0.000089472 -0.000016817 0.000063950 12 1 -0.000012740 -0.000001692 0.000006298 13 1 0.000006005 -0.000005581 0.000004526 14 6 -0.000072667 -0.000024093 0.000068301 15 1 -0.000001759 -0.000000901 0.000004551 16 1 -0.000009255 -0.000003566 0.000007437 17 8 0.000399253 0.000121249 -0.000376356 18 16 0.000550423 0.000074656 -0.000527873 19 8 0.000197967 0.000005409 -0.000100518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550423 RMS 0.000150160 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 = 0.010191749 at pt 51 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.50887 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718564 -2.130329 0.787712 2 6 0 -1.498506 -1.546421 -0.142167 3 6 0 -0.238319 0.003932 1.864562 4 6 0 -0.067493 -1.331482 1.819104 5 1 0 -0.546599 -3.205181 0.803438 6 1 0 0.550310 -1.859354 2.543800 7 6 0 -1.729369 -0.091296 -0.172417 8 6 0 -1.083229 0.720370 0.892909 9 1 0 0.236597 0.614269 2.633289 10 1 0 -1.987374 -2.130130 -0.923216 11 6 0 -1.243699 2.050537 0.992034 12 1 0 -0.772103 2.651395 1.756001 13 1 0 -1.849730 2.633750 0.313638 14 6 0 -2.488611 0.450473 -1.139347 15 1 0 -2.957375 -0.129598 -1.920738 16 1 0 -2.690882 1.508461 -1.221514 17 8 0 1.490799 -0.676634 -1.756752 18 16 0 1.939911 0.228802 -0.779022 19 8 0 2.065709 1.620126 -0.615103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346823 0.000000 3 C 2.438301 2.831718 0.000000 4 C 1.458019 2.437330 1.347063 0.000000 5 H 1.088635 2.133490 3.394028 2.184461 0.000000 6 H 2.183418 3.392638 2.134276 1.088813 2.458316 7 C 2.470067 1.473636 2.526179 2.875074 3.470954 8 C 2.875853 2.526297 1.473521 2.469747 3.963070 9 H 3.442572 3.922029 1.090411 2.131035 4.306965 10 H 2.130059 1.090755 3.922387 3.441526 2.492569 11 C 4.218667 3.780138 2.441451 3.674990 5.305100 12 H 4.879071 4.663942 2.702918 4.045215 5.937820 13 H 4.919424 4.219590 3.452238 4.600636 6.002597 14 C 3.675209 2.441774 3.779773 4.217772 4.572705 15 H 4.043625 2.701666 4.662574 4.876716 4.763632 16 H 4.600850 3.452398 4.219305 4.918617 5.560288 17 O 3.669988 3.507044 4.070250 3.955230 4.135108 18 S 3.884282 3.921697 3.432753 3.635163 4.525389 19 O 4.877087 4.791066 3.750915 4.380399 5.667450 6 7 8 9 10 6 H 0.000000 7 C 3.962424 0.000000 8 C 3.471147 1.487016 0.000000 9 H 2.495042 3.497832 2.186806 0.000000 10 H 4.305039 2.187947 3.498734 5.012634 0.000000 11 C 4.573149 2.485813 1.343473 2.635879 4.658241 12 H 4.766157 3.486761 2.137893 2.436594 5.614095 13 H 5.560737 2.770669 2.141052 3.716429 4.923749 14 C 5.304329 1.343471 2.485560 4.656862 2.637700 15 H 5.935319 2.136842 3.485897 5.611948 2.436818 16 H 6.002090 2.141105 2.770635 4.922318 3.717963 17 O 4.558299 3.636237 3.949423 4.744672 3.860715 18 S 4.163235 3.732834 3.489465 3.833240 4.583549 19 O 4.937800 4.186592 3.605477 3.861275 5.530536 11 12 13 14 15 11 C 0.000000 12 H 1.080314 0.000000 13 H 1.080570 1.800556 0.000000 14 C 2.941563 4.021628 2.699265 0.000000 15 H 4.021680 5.101739 3.722285 1.080183 0.000000 16 H 2.699626 3.722043 2.080986 1.080279 1.800880 17 O 4.740333 5.341904 5.138510 4.181777 4.484685 18 S 4.073172 4.432868 4.619422 4.448683 5.041367 19 O 3.704095 3.839118 4.149777 4.731252 5.477006 16 17 18 19 16 H 0.000000 17 O 4.748429 0.000000 18 S 4.824684 1.406226 0.000000 19 O 4.796390 2.628495 1.406583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934528 0.7659977 0.7047720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2078829830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127218291250E-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 -0.000107984 -0.000006439 0.000111371 2 6 -0.000022095 -0.000016528 0.000055082 3 6 -0.000255668 -0.000026005 0.000197395 4 6 -0.000239846 -0.000038716 0.000191993 5 1 -0.000006376 0.000000614 0.000008959 6 1 -0.000031321 -0.000001802 0.000015890 7 6 -0.000070702 -0.000019084 0.000074277 8 6 -0.000129836 -0.000018958 0.000118430 9 1 -0.000034219 -0.000006644 0.000015996 10 1 0.000009796 0.000003843 0.000005319 11 6 -0.000080946 -0.000015257 0.000059086 12 1 -0.000012187 -0.000001611 0.000005601 13 1 0.000007206 -0.000006095 0.000005008 14 6 -0.000067569 -0.000022085 0.000065284 15 1 -0.000001252 -0.000000549 0.000004477 16 1 -0.000009076 -0.000003940 0.000007410 17 8 0.000373539 0.000115976 -0.000353302 18 16 0.000488509 0.000060841 -0.000489782 19 8 0.000190027 0.000002440 -0.000098493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489782 RMS 0.000138905 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 = 0.012504324 at pt 51 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.81397 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724124 -2.131208 0.793536 2 6 0 -1.499739 -1.546977 -0.139742 3 6 0 -0.252033 0.002133 1.875737 4 6 0 -0.080180 -1.333115 1.829981 5 1 0 -0.550722 -3.205848 0.808554 6 1 0 0.533179 -1.861413 2.558120 7 6 0 -1.733137 -0.092240 -0.168565 8 6 0 -1.090423 0.719246 0.898964 9 1 0 0.217802 0.611910 2.648009 10 1 0 -1.983475 -2.130173 -0.924369 11 6 0 -1.247907 2.049975 0.995325 12 1 0 -0.778920 2.650681 1.761002 13 1 0 -1.848659 2.633832 0.312800 14 6 0 -2.492226 0.449251 -1.135778 15 1 0 -2.958600 -0.130692 -1.918688 16 1 0 -2.696933 1.506881 -1.216533 17 8 0 1.505691 -0.672431 -1.771556 18 16 0 1.949587 0.229954 -0.788700 19 8 0 2.073570 1.620691 -0.619050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346815 0.000000 3 C 2.438273 2.831725 0.000000 4 C 1.458024 2.437353 1.347039 0.000000 5 H 1.088644 2.133483 3.394000 2.184457 0.000000 6 H 2.183427 3.392651 2.134246 1.088804 2.458318 7 C 2.470048 1.473623 2.526212 2.875104 3.470939 8 C 2.875826 2.526305 1.473510 2.469730 3.963056 9 H 3.442527 3.922027 1.090403 2.130982 4.306913 10 H 2.130062 1.090760 3.922398 3.441551 2.492565 11 C 4.218691 3.780193 2.441423 3.674987 5.305151 12 H 4.879084 4.663984 2.702884 4.045197 5.937859 13 H 4.919481 4.219681 3.452221 4.600655 6.002690 14 C 3.675215 2.441730 3.779894 4.217881 4.572703 15 H 4.043651 2.701628 4.662704 4.876848 4.763645 16 H 4.600874 3.452362 4.219471 4.918762 5.560307 17 O 3.698621 3.529909 4.104555 3.990308 4.159809 18 S 3.902216 3.934016 3.463850 3.663418 4.539549 19 O 4.888685 4.799208 3.775198 4.400154 5.676306 6 7 8 9 10 6 H 0.000000 7 C 3.962445 0.000000 8 C 3.471121 1.487014 0.000000 9 H 2.494969 3.497868 2.186809 0.000000 10 H 4.305055 2.187939 3.498753 5.012636 0.000000 11 C 4.573133 2.485794 1.343475 2.635849 4.658317 12 H 4.766130 3.486743 2.137893 2.436560 5.614155 13 H 5.560741 2.770655 2.141064 3.716401 4.923871 14 C 5.304443 1.343476 2.485583 4.657011 2.637602 15 H 5.935463 2.136860 3.485921 5.612104 2.436691 16 H 6.002252 2.141104 2.770663 4.922534 3.717868 17 O 4.594077 3.660082 3.975959 4.779199 3.875180 18 S 4.192998 3.748444 3.511307 3.867292 4.588854 19 O 4.959059 4.198581 3.623233 3.890397 5.533698 11 12 13 14 15 11 C 0.000000 12 H 1.080305 0.000000 13 H 1.080571 1.800533 0.000000 14 C 2.941470 4.021573 2.699065 0.000000 15 H 4.021598 5.101682 3.722110 1.080179 0.000000 16 H 2.699434 3.721931 2.080492 1.080281 1.800871 17 O 4.759141 5.361108 5.150493 4.200681 4.499447 18 S 4.088910 4.450354 4.628024 4.460746 5.049479 19 O 3.717889 3.855156 4.156763 4.741916 5.484445 16 17 18 19 16 H 0.000000 17 O 4.766497 0.000000 18 S 4.837741 1.406182 0.000000 19 O 4.809120 2.628529 1.406522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918758 0.7588592 0.6994220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7995782019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127954727151E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000093447 -0.000001944 0.000102201 2 6 -0.000009109 -0.000014119 0.000047991 3 6 -0.000244451 -0.000023095 0.000187637 4 6 -0.000227398 -0.000036923 0.000180179 5 1 -0.000004841 0.000001311 0.000008248 6 1 -0.000030744 -0.000001432 0.000013990 7 6 -0.000061716 -0.000017443 0.000068882 8 6 -0.000119733 -0.000016725 0.000112797 9 1 -0.000034042 -0.000007101 0.000013925 10 1 0.000011658 0.000004984 0.000005895 11 6 -0.000072698 -0.000013972 0.000054292 12 1 -0.000011620 -0.000001547 0.000004887 13 1 0.000008348 -0.000006654 0.000005556 14 6 -0.000062641 -0.000020267 0.000062229 15 1 -0.000000799 -0.000000210 0.000004420 16 1 -0.000008808 -0.000004384 0.000007325 17 8 0.000350379 0.000111541 -0.000330700 18 16 0.000429083 0.000047852 -0.000453683 19 8 0.000182580 0.000000129 -0.000096072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453683 RMS 0.000128303 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 = 0.015263264 at pt 51 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 13.11908 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729283 -2.131989 0.799228 2 6 0 -1.500371 -1.547422 -0.137574 3 6 0 -0.266056 0.000343 1.887173 4 6 0 -0.093019 -1.334717 1.841042 5 1 0 -0.554196 -3.206377 0.813398 6 1 0 0.515638 -1.863469 2.572777 7 6 0 -1.736684 -0.093135 -0.164754 8 6 0 -1.097588 0.718163 0.905086 9 1 0 0.198294 0.609512 2.663223 10 1 0 -1.978551 -2.130048 -0.926028 11 6 0 -1.251936 2.049464 0.998591 12 1 0 -0.785703 2.650011 1.766062 13 1 0 -1.847125 2.633987 0.311772 14 6 0 -2.495814 0.448028 -1.132124 15 1 0 -2.959661 -0.131777 -1.916633 16 1 0 -2.703283 1.505244 -1.211270 17 8 0 1.520645 -0.668201 -1.786564 18 16 0 1.958706 0.231010 -0.798244 19 8 0 2.081677 1.621112 -0.623183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.438246 2.831732 0.000000 4 C 1.458030 2.437377 1.347017 0.000000 5 H 1.088653 2.133477 3.393975 2.184456 0.000000 6 H 2.183439 3.392665 2.134219 1.088796 2.458325 7 C 2.470029 1.473612 2.526240 2.875131 3.470926 8 C 2.875799 2.526311 1.473501 2.469714 3.963041 9 H 3.442485 3.922026 1.090395 2.130932 4.306867 10 H 2.130066 1.090765 3.922410 3.441578 2.492564 11 C 4.218704 3.780236 2.441400 3.674982 5.305186 12 H 4.879085 4.664014 2.702858 4.045181 5.937881 13 H 4.919523 4.219755 3.452209 4.600670 6.002761 14 C 3.675220 2.441692 3.779999 4.217976 4.572703 15 H 4.043678 2.701598 4.662821 4.876969 4.763664 16 H 4.600896 3.452331 4.219615 4.918889 5.560326 17 O 3.727087 3.552287 4.139517 4.025877 4.184149 18 S 3.919307 3.945189 3.494887 3.691464 4.552767 19 O 4.900053 4.806922 3.800083 4.420253 5.684737 6 7 8 9 10 6 H 0.000000 7 C 3.962462 0.000000 8 C 3.471096 1.487013 0.000000 9 H 2.494899 3.497900 2.186815 0.000000 10 H 4.305076 2.187933 3.498768 5.012641 0.000000 11 C 4.573119 2.485777 1.343477 2.635835 4.658374 12 H 4.766107 3.486727 2.137893 2.436551 5.614196 13 H 5.560746 2.770644 2.141077 3.716390 4.923966 14 C 5.304540 1.343481 2.485605 4.657140 2.637520 15 H 5.935592 2.136877 3.485945 5.612242 2.436588 16 H 6.002390 2.141104 2.770689 4.922720 3.717787 17 O 4.630611 3.683906 4.002766 4.814745 3.888687 18 S 4.222922 3.763281 3.532645 3.901803 4.592702 19 O 4.980857 4.210544 3.641243 3.920577 5.536097 11 12 13 14 15 11 C 0.000000 12 H 1.080297 0.000000 13 H 1.080573 1.800509 0.000000 14 C 2.941390 4.021528 2.698897 0.000000 15 H 4.021525 5.101635 3.721958 1.080177 0.000000 16 H 2.699272 3.721842 2.080078 1.080283 1.800862 17 O 4.778075 5.380607 5.162300 4.219740 4.514179 18 S 4.104097 4.467551 4.635815 4.472283 5.056949 19 O 3.731838 3.871562 4.163598 4.752743 5.491878 16 17 18 19 16 H 0.000000 17 O 4.785018 0.000000 18 S 4.850608 1.406149 0.000000 19 O 4.822356 2.628530 1.406468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903492 0.7518842 0.6941788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3975259300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128640414907E-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 -0.000080335 0.000002223 0.000093917 2 6 0.000002060 -0.000011999 0.000041963 3 6 -0.000233151 -0.000020387 0.000177588 4 6 -0.000215263 -0.000035412 0.000168245 5 1 -0.000003480 0.000002011 0.000007660 6 1 -0.000030150 -0.000001084 0.000012029 7 6 -0.000053542 -0.000016063 0.000063799 8 6 -0.000109972 -0.000014670 0.000107261 9 1 -0.000033793 -0.000007599 0.000011714 10 1 0.000013285 0.000006124 0.000006666 11 6 -0.000064764 -0.000012954 0.000049595 12 1 -0.000011045 -0.000001498 0.000004162 13 1 0.000009434 -0.000007255 0.000006162 14 6 -0.000057898 -0.000018617 0.000059160 15 1 -0.000000396 0.000000115 0.000004377 16 1 -0.000008470 -0.000004888 0.000007197 17 8 0.000329317 0.000107875 -0.000308306 18 16 0.000372663 0.000035778 -0.000419856 19 8 0.000175500 -0.000001701 -0.000093332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419856 RMS 0.000118376 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 = 0.018513500 at pt 51 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42418 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734047 -2.132675 0.804793 2 6 0 -1.500416 -1.547758 -0.135646 3 6 0 -0.280372 -0.001443 1.898845 4 6 0 -0.105997 -1.336293 1.852267 5 1 0 -0.557030 -3.206769 0.817984 6 1 0 0.497706 -1.865527 2.587736 7 6 0 -1.740009 -0.093984 -0.160984 8 6 0 -1.104709 0.717117 0.911263 9 1 0 0.178100 0.607071 2.678887 10 1 0 -1.972630 -2.129756 -0.928157 11 6 0 -1.255760 2.049002 1.001821 12 1 0 -0.792416 2.649380 1.771160 13 1 0 -1.845104 2.634208 0.310555 14 6 0 -2.499368 0.446800 -1.128391 15 1 0 -2.960559 -0.132859 -1.914569 16 1 0 -2.709912 1.503543 -1.205742 17 8 0 1.535689 -0.663945 -1.801770 18 16 0 1.967221 0.231975 -0.807637 19 8 0 2.090050 1.621395 -0.627495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.438221 2.831740 0.000000 4 C 1.458037 2.437400 1.346997 0.000000 5 H 1.088662 2.133472 3.393952 2.184456 0.000000 6 H 2.183454 3.392680 2.134194 1.088789 2.458337 7 C 2.470009 1.473603 2.526262 2.875153 3.470914 8 C 2.875768 2.526314 1.473492 2.469698 3.963021 9 H 3.442448 3.922027 1.090390 2.130886 4.306825 10 H 2.130074 1.090771 3.922422 3.441607 2.492566 11 C 4.218700 3.780260 2.441385 3.674974 5.305199 12 H 4.879070 4.664027 2.702843 4.045163 5.937881 13 H 4.919542 4.219803 3.452204 4.600679 6.002801 14 C 3.675221 2.441661 3.780083 4.218052 4.572703 15 H 4.043705 2.701578 4.662919 4.877072 4.763687 16 H 4.600910 3.452307 4.219729 4.918990 5.560341 17 O 3.755401 3.574216 4.175109 4.061917 4.208151 18 S 3.935524 3.955189 3.525791 3.719245 4.565024 19 O 4.911213 4.814238 3.825559 4.440694 5.692768 6 7 8 9 10 6 H 0.000000 7 C 3.962473 0.000000 8 C 3.471073 1.487012 0.000000 9 H 2.494834 3.497925 2.186825 0.000000 10 H 4.305100 2.187929 3.498777 5.012646 0.000000 11 C 4.573107 2.485759 1.343478 2.635843 4.658405 12 H 4.766089 3.486712 2.137894 2.436575 5.614211 13 H 5.560749 2.770636 2.141091 3.716401 4.924025 14 C 5.304612 1.343484 2.485625 4.657240 2.637458 15 H 5.935697 2.136894 3.485968 5.612354 2.436516 16 H 6.002493 2.141103 2.770713 4.922866 3.717727 17 O 4.667865 3.707725 4.029836 4.851269 3.901295 18 S 4.252945 3.777295 3.553412 3.936686 4.595076 19 O 5.003189 4.222500 3.659506 3.951781 5.537770 11 12 13 14 15 11 C 0.000000 12 H 1.080289 0.000000 13 H 1.080574 1.800486 0.000000 14 C 2.941328 4.021497 2.698773 0.000000 15 H 4.021466 5.101598 3.721838 1.080176 0.000000 16 H 2.699151 3.721785 2.079772 1.080285 1.800853 17 O 4.797123 5.400373 5.173923 4.238970 4.528909 18 S 4.118656 4.484377 4.642725 4.483240 5.063736 19 O 3.745927 3.888305 4.170272 4.763751 5.499329 16 17 18 19 16 H 0.000000 17 O 4.803995 0.000000 18 S 4.863223 1.406127 0.000000 19 O 4.836103 2.628500 1.406423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888830 0.7450758 0.6890445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0020082134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129278256013E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=1.08D-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 -0.000068543 0.000006087 0.000086455 2 6 0.000011596 -0.000010140 0.000036855 3 6 -0.000221896 -0.000017877 0.000167389 4 6 -0.000203522 -0.000034168 0.000156303 5 1 -0.000002284 0.000002713 0.000007185 6 1 -0.000029555 -0.000000761 0.000010030 7 6 -0.000046128 -0.000014916 0.000059005 8 6 -0.000100592 -0.000012772 0.000101866 9 1 -0.000033494 -0.000008133 0.000009392 10 1 0.000014698 0.000007258 0.000007600 11 6 -0.000057176 -0.000012195 0.000045026 12 1 -0.000010470 -0.000001460 0.000003434 13 1 0.000010466 -0.000007900 0.000006825 14 6 -0.000053355 -0.000017119 0.000056109 15 1 -0.000000036 0.000000425 0.000004344 16 1 -0.000008072 -0.000005442 0.000007030 17 8 0.000309946 0.000104884 -0.000285959 18 16 0.000319741 0.000024762 -0.000388554 19 8 0.000168677 -0.000003246 -0.000090335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388554 RMS 0.000109148 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 = 0.022298312 at pt 50 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72929 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738420 -2.133268 0.810233 2 6 0 -1.499885 -1.547985 -0.133947 3 6 0 -0.294964 -0.003230 1.910729 4 6 0 -0.119105 -1.337849 1.863633 5 1 0 -0.559238 -3.207026 0.822325 6 1 0 0.479399 -1.867596 2.602963 7 6 0 -1.743110 -0.094789 -0.157257 8 6 0 -1.111774 0.716107 0.917484 9 1 0 0.157242 0.604579 2.694960 10 1 0 -1.965741 -2.129296 -0.930722 11 6 0 -1.259356 2.048583 1.005005 12 1 0 -0.799026 2.648787 1.776278 13 1 0 -1.842572 2.634490 0.309147 14 6 0 -2.502881 0.445562 -1.124585 15 1 0 -2.961298 -0.133943 -1.912498 16 1 0 -2.716800 1.501771 -1.199967 17 8 0 1.550833 -0.659662 -1.817151 18 16 0 1.975095 0.232858 -0.816867 19 8 0 2.098701 1.621548 -0.631982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346797 0.000000 3 C 2.438198 2.831749 0.000000 4 C 1.458045 2.437424 1.346979 0.000000 5 H 1.088672 2.133469 3.393932 2.184459 0.000000 6 H 2.183471 3.392697 2.134172 1.088783 2.458355 7 C 2.469987 1.473595 2.526277 2.875167 3.470901 8 C 2.875732 2.526311 1.473486 2.469681 3.962994 9 H 3.442414 3.922029 1.090385 2.130844 4.306789 10 H 2.130084 1.090777 3.922435 3.441638 2.492574 11 C 4.218672 3.780260 2.441378 3.674961 5.305183 12 H 4.879034 4.664018 2.702841 4.045144 5.937850 13 H 4.919529 4.219818 3.452205 4.600678 6.002800 14 C 3.675216 2.441638 3.780138 4.218103 4.572702 15 H 4.043730 2.701571 4.662992 4.877152 4.763716 16 H 4.600914 3.452289 4.219804 4.919055 5.560352 17 O 3.783562 3.595716 4.211290 4.098390 4.231820 18 S 3.950845 3.963997 3.556500 3.746715 4.576308 19 O 4.922183 4.821182 3.851612 4.461478 5.700419 6 7 8 9 10 6 H 0.000000 7 C 3.962475 0.000000 8 C 3.471051 1.487012 0.000000 9 H 2.494775 3.497941 2.186838 0.000000 10 H 4.305128 2.187929 3.498777 5.012654 0.000000 11 C 4.573096 2.485742 1.343478 2.635877 4.658400 12 H 4.766078 3.486698 2.137894 2.436639 5.614192 13 H 5.560749 2.770630 2.141106 3.716436 4.924033 14 C 5.304650 1.343486 2.485643 4.657303 2.637422 15 H 5.935768 2.136911 3.485989 5.612430 2.436483 16 H 6.002550 2.141103 2.770736 4.922959 3.717692 17 O 4.705792 3.731540 4.057147 4.888716 3.913039 18 S 4.283019 3.790447 3.573550 3.971863 4.595968 19 O 5.026045 4.234464 3.678018 3.983972 5.538751 11 12 13 14 15 11 C 0.000000 12 H 1.080283 0.000000 13 H 1.080576 1.800463 0.000000 14 C 2.941290 4.021484 2.698704 0.000000 15 H 4.021424 5.101576 3.721758 1.080175 0.000000 16 H 2.699083 3.721766 2.079604 1.080288 1.800845 17 O 4.816255 5.420369 5.185342 4.258376 4.543655 18 S 4.132523 4.500762 4.648690 4.493574 5.069806 19 O 3.760137 3.905349 4.176769 4.774951 5.506819 16 17 18 19 16 H 0.000000 17 O 4.823423 0.000000 18 S 4.875529 1.406114 0.000000 19 O 4.850361 2.628441 1.406385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874870 0.7384369 0.6840208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6133488474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129871115631E-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 -0.000057990 0.000009662 0.000079750 2 6 0.000019680 -0.000008520 0.000032554 3 6 -0.000210826 -0.000015557 0.000157167 4 6 -0.000192241 -0.000033174 0.000144464 5 1 -0.000001237 0.000003414 0.000006808 6 1 -0.000028967 -0.000000460 0.000008009 7 6 -0.000039438 -0.000013978 0.000054495 8 6 -0.000091632 -0.000011009 0.000096664 9 1 -0.000033155 -0.000008703 0.000006985 10 1 0.000015916 0.000008381 0.000008668 11 6 -0.000049975 -0.000011687 0.000040614 12 1 -0.000009900 -0.000001434 0.000002714 13 1 0.000011449 -0.000008588 0.000007542 14 6 -0.000049025 -0.000015752 0.000053099 15 1 0.000000283 0.000000723 0.000004316 16 1 -0.000007622 -0.000006038 0.000006834 17 8 0.000291909 0.000102444 -0.000263581 18 16 0.000270764 0.000014975 -0.000359958 19 8 0.000162010 -0.000004701 -0.000087143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359958 RMS 0.000100635 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 = 0.026667757 at pt 67 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03439 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742407 -2.133772 0.815550 2 6 0 -1.498791 -1.548106 -0.132463 3 6 0 -0.309821 -0.005023 1.922802 4 6 0 -0.132334 -1.339389 1.875120 5 1 0 -0.560831 -3.207150 0.826435 6 1 0 0.460730 -1.869685 2.618423 7 6 0 -1.745987 -0.095553 -0.153575 8 6 0 -1.118769 0.715128 0.923737 9 1 0 0.135742 0.602030 2.711403 10 1 0 -1.957910 -2.128667 -0.933691 11 6 0 -1.262698 2.048204 1.008131 12 1 0 -0.805497 2.648226 1.781398 13 1 0 -1.839502 2.634829 0.307547 14 6 0 -2.506348 0.444309 -1.120714 15 1 0 -2.961879 -0.135034 -1.910419 16 1 0 -2.723929 1.499923 -1.193961 17 8 0 1.566080 -0.655358 -1.832675 18 16 0 1.982304 0.233671 -0.825931 19 8 0 2.107638 1.621581 -0.636634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.438178 2.831760 0.000000 4 C 1.458055 2.437449 1.346963 0.000000 5 H 1.088682 2.133467 3.393913 2.184464 0.000000 6 H 2.183491 3.392714 2.134152 1.088778 2.458378 7 C 2.469962 1.473588 2.526283 2.875171 3.470886 8 C 2.875688 2.526302 1.473480 2.469661 3.962957 9 H 3.442385 3.922034 1.090381 2.130807 4.306758 10 H 2.130098 1.090783 3.922449 3.441672 2.492589 11 C 4.218615 3.780230 2.441380 3.674940 5.305128 12 H 4.878970 4.663981 2.702854 4.045121 5.937781 13 H 4.919476 4.219791 3.452215 4.600665 6.002747 14 C 3.675201 2.441624 3.780160 4.218121 4.572699 15 H 4.043750 2.701579 4.663034 4.877202 4.763748 16 H 4.600902 3.452278 4.219833 4.919077 5.560353 17 O 3.811551 3.616788 4.248005 4.135245 4.255145 18 S 3.965261 3.971605 3.586969 3.773843 4.586621 19 O 4.932978 4.827777 3.878229 4.482603 5.707709 6 7 8 9 10 6 H 0.000000 7 C 3.962464 0.000000 8 C 3.471028 1.487013 0.000000 9 H 2.494722 3.497945 2.186856 0.000000 10 H 4.305160 2.187931 3.498766 5.012663 0.000000 11 C 4.573085 2.485724 1.343477 2.635942 4.658352 12 H 4.766074 3.486684 2.137894 2.436751 5.614131 13 H 5.560743 2.770626 2.141121 3.716501 4.923981 14 C 5.304646 1.343487 2.485658 4.657320 2.637417 15 H 5.935796 2.136926 3.486010 5.612464 2.436498 16 H 6.002549 2.141102 2.770756 4.922987 3.717686 17 O 4.744330 3.755336 4.084661 4.927021 3.923942 18 S 4.313105 3.802710 3.593020 4.007270 4.595382 19 O 5.049420 4.246448 3.696772 4.017115 5.539069 11 12 13 14 15 11 C 0.000000 12 H 1.080278 0.000000 13 H 1.080578 1.800439 0.000000 14 C 2.941280 4.021492 2.698702 0.000000 15 H 4.021402 5.101571 3.721726 1.080176 0.000000 16 H 2.699078 3.721793 2.079604 1.080290 1.800837 17 O 4.835434 5.440548 5.196525 4.277947 4.558420 18 S 4.145643 4.516644 4.653658 4.503250 5.075135 19 O 3.774444 3.922657 4.183069 4.786353 5.514366 16 17 18 19 16 H 0.000000 17 O 4.843281 0.000000 18 S 4.887481 1.406111 0.000000 19 O 4.865127 2.628355 1.406355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861712 0.7319697 0.6791090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2318988834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130421808291E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=8.40D-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=9.25D-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 -0.000048594 0.000012970 0.000073747 2 6 0.000026467 -0.000007112 0.000028956 3 6 -0.000200038 -0.000013418 0.000147026 4 6 -0.000181489 -0.000032416 0.000132826 5 1 -0.000000329 0.000004111 0.000006521 6 1 -0.000028398 -0.000000180 0.000005980 7 6 -0.000033417 -0.000013224 0.000050248 8 6 -0.000083131 -0.000009366 0.000091700 9 1 -0.000032795 -0.000009301 0.000004511 10 1 0.000016960 0.000009492 0.000009848 11 6 -0.000043189 -0.000011422 0.000036388 12 1 -0.000009344 -0.000001417 0.000002007 13 1 0.000012384 -0.000009318 0.000008313 14 6 -0.000044907 -0.000014509 0.000050151 15 1 0.000000563 0.000001008 0.000004296 16 1 -0.000007135 -0.000006664 0.000006617 17 8 0.000274862 0.000100372 -0.000241234 18 16 0.000226121 0.000006599 -0.000334089 19 8 0.000155408 -0.000006207 -0.000083812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334089 RMS 0.000092834 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 = 0.031749565 at pt 287 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33949 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746017 -2.134189 0.820746 2 6 0 -1.497145 -1.548121 -0.131183 3 6 0 -0.324931 -0.006830 1.935039 4 6 0 -0.145679 -1.340922 1.886709 5 1 0 -0.561822 -3.207144 0.830323 6 1 0 0.441706 -1.871805 2.634086 7 6 0 -1.748638 -0.096280 -0.149941 8 6 0 -1.125683 0.714176 0.930012 9 1 0 0.113616 0.599414 2.728177 10 1 0 -1.949161 -2.127866 -0.937035 11 6 0 -1.265763 2.047859 1.011193 12 1 0 -0.811797 2.647690 1.786505 13 1 0 -1.835870 2.635218 0.305757 14 6 0 -2.509761 0.443037 -1.116783 15 1 0 -2.962302 -0.136133 -1.908333 16 1 0 -2.731279 1.497991 -1.187741 17 8 0 1.581415 -0.651041 -1.848299 18 16 0 1.988835 0.234427 -0.834833 19 8 0 2.116866 1.621503 -0.641442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.438159 2.831773 0.000000 4 C 1.458066 2.437474 1.346948 0.000000 5 H 1.088693 2.133467 3.393896 2.184471 0.000000 6 H 2.183514 3.392732 2.134135 1.088775 2.458406 7 C 2.469931 1.473582 2.526279 2.875162 3.470869 8 C 2.875634 2.526283 1.473476 2.469636 3.962906 9 H 3.442361 3.922040 1.090378 2.130776 4.306734 10 H 2.130116 1.090789 3.922465 3.441710 2.492611 11 C 4.218523 3.780164 2.441394 3.674909 5.305027 12 H 4.878872 4.663911 2.702883 4.045093 5.937665 13 H 4.919374 4.219713 3.452234 4.600636 6.002630 14 C 3.675175 2.441621 3.780143 4.218099 4.572692 15 H 4.043763 2.701603 4.663041 4.877215 4.763786 16 H 4.600872 3.452275 4.219805 4.919045 5.560344 17 O 3.839332 3.637413 4.285185 4.172418 4.278100 18 S 3.978781 3.978022 3.617169 3.800613 4.595977 19 O 4.943614 4.834042 3.905394 4.504067 5.714656 6 7 8 9 10 6 H 0.000000 7 C 3.962437 0.000000 8 C 3.471005 1.487014 0.000000 9 H 2.494678 3.497935 2.186877 0.000000 10 H 4.305197 2.187937 3.498740 5.012673 0.000000 11 C 4.573074 2.485706 1.343475 2.636042 4.658252 12 H 4.766078 3.486670 2.137892 2.436919 5.614019 13 H 5.560731 2.770623 2.141137 3.716600 4.923854 14 C 5.304590 1.343486 2.485670 4.657283 2.637447 15 H 5.935773 2.136939 3.486029 5.612444 2.436570 16 H 6.002477 2.141101 2.770773 4.922935 3.717714 17 O 4.783407 3.779078 4.112324 4.966106 3.934003 18 S 4.343181 3.814072 3.611794 4.042858 4.593331 19 O 5.073308 4.258459 3.715755 4.051174 5.538747 11 12 13 14 15 11 C 0.000000 12 H 1.080274 0.000000 13 H 1.080580 1.800416 0.000000 14 C 2.941304 4.021524 2.698778 0.000000 15 H 4.021405 5.101585 3.721751 1.080178 0.000000 16 H 2.699149 3.721876 2.079803 1.080293 1.800829 17 O 4.854605 5.460851 5.207427 4.297656 4.573194 18 S 4.157975 4.531974 4.657587 4.512248 5.079712 19 O 3.788821 3.940185 4.189145 4.797959 5.521979 16 17 18 19 16 H 0.000000 17 O 4.863539 0.000000 18 S 4.899042 1.406115 0.000000 19 O 4.880390 2.628244 1.406332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849452 0.7256757 0.6743095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8580163579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 0.000076 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130933063458E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-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=1.05D-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=9.20D-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 -0.000040277 0.000016036 0.000068405 2 6 0.000032103 -0.000005899 0.000025970 3 6 -0.000189617 -0.000011441 0.000137048 4 6 -0.000171313 -0.000031884 0.000121458 5 1 0.000000452 0.000004804 0.000006313 6 1 -0.000027854 0.000000082 0.000003954 7 6 -0.000028020 -0.000012637 0.000046259 8 6 -0.000075095 -0.000007826 0.000086996 9 1 -0.000032421 -0.000009924 0.000001992 10 1 0.000017850 0.000010589 0.000011124 11 6 -0.000036864 -0.000011391 0.000032384 12 1 -0.000008808 -0.000001408 0.000001320 13 1 0.000013272 -0.000010093 0.000009136 14 6 -0.000041009 -0.000013365 0.000047281 15 1 0.000000812 0.000001280 0.000004278 16 1 -0.000006616 -0.000007315 0.000006385 17 8 0.000258515 0.000098485 -0.000219022 18 16 0.000186089 -0.000000192 -0.000310877 19 8 0.000148800 -0.000007901 -0.000080404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310877 RMS 0.000085725 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 = 0.037578056 at pt 382 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64460 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749257 -2.134524 0.825824 2 6 0 -1.494959 -1.548033 -0.130098 3 6 0 -0.340287 -0.008659 1.947422 4 6 0 -0.159138 -1.342455 1.898383 5 1 0 -0.562227 -3.207011 0.834003 6 1 0 0.422330 -1.873967 2.649923 7 6 0 -1.751062 -0.096972 -0.146359 8 6 0 -1.132506 0.713246 0.936300 9 1 0 0.090880 0.596722 2.745248 10 1 0 -1.939517 -2.126891 -0.940730 11 6 0 -1.268530 2.047542 1.014184 12 1 0 -0.817898 2.647174 1.791587 13 1 0 -1.831654 2.635650 0.303777 14 6 0 -2.513112 0.441744 -1.112801 15 1 0 -2.962567 -0.137245 -1.906245 16 1 0 -2.738830 1.495970 -1.181324 17 8 0 1.596813 -0.646724 -1.863969 18 16 0 1.994692 0.235144 -0.843581 19 8 0 2.126382 1.621325 -0.646397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.438144 2.831789 0.000000 4 C 1.458080 2.437502 1.346934 0.000000 5 H 1.088703 2.133469 3.393879 2.184480 0.000000 6 H 2.183540 3.392749 2.134120 1.088772 2.458439 7 C 2.469893 1.473578 2.526263 2.875138 3.470848 8 C 2.875566 2.526254 1.473473 2.469606 3.962840 9 H 3.442343 3.922049 1.090375 2.130750 4.306715 10 H 2.130138 1.090794 3.922482 3.441751 2.492642 11 C 4.218389 3.780054 2.441420 3.674866 5.304871 12 H 4.878734 4.663802 2.702932 4.045060 5.937493 13 H 4.919216 4.219575 3.452262 4.600587 6.002439 14 C 3.675134 2.441629 3.780079 4.218032 4.572681 15 H 4.043768 2.701646 4.663006 4.877185 4.763828 16 H 4.600818 3.452281 4.219711 4.918949 5.560321 17 O 3.866857 3.657557 4.322751 4.209833 4.300649 18 S 3.991428 3.983271 3.647090 3.827031 4.604406 19 O 4.954104 4.839991 3.933090 4.525870 5.721279 6 7 8 9 10 6 H 0.000000 7 C 3.962391 0.000000 8 C 3.470979 1.487016 0.000000 9 H 2.494645 3.497907 2.186902 0.000000 10 H 4.305239 2.187947 3.498698 5.012685 0.000000 11 C 4.573061 2.485687 1.343471 2.636182 4.658090 12 H 4.766091 3.486656 2.137889 2.437150 5.613847 13 H 5.560710 2.770621 2.141152 3.716738 4.923640 14 C 5.304473 1.343483 2.485680 4.657181 2.637519 15 H 5.935688 2.136951 3.486046 5.612363 2.436707 16 H 6.002321 2.141098 2.770787 4.922790 3.717783 17 O 4.822941 3.802720 4.140073 5.005883 3.943209 18 S 4.373242 3.824539 3.629866 4.078594 4.589842 19 O 5.097705 4.270498 3.734955 4.086114 5.537806 11 12 13 14 15 11 C 0.000000 12 H 1.080270 0.000000 13 H 1.080582 1.800392 0.000000 14 C 2.941367 4.021585 2.698946 0.000000 15 H 4.021437 5.101622 3.721842 1.080180 0.000000 16 H 2.699308 3.722022 2.080232 1.080295 1.800822 17 O 4.873707 5.481211 5.217996 4.317464 4.587951 18 S 4.169496 4.546720 4.660450 4.520561 5.083537 19 O 3.803238 3.957893 4.194965 4.809766 5.529664 16 17 18 19 16 H 0.000000 17 O 4.884151 0.000000 18 S 4.910192 1.406126 0.000000 19 O 4.896135 2.628112 1.406316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838181 0.7195544 0.6696215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4920350887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131407483989E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-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 -0.000032977 0.000018880 0.000063667 2 6 0.000036707 -0.000004874 0.000023536 3 6 -0.000179617 -0.000009619 0.000127278 4 6 -0.000161717 -0.000031557 0.000110417 5 1 0.000001118 0.000005492 0.000006174 6 1 -0.000027343 0.000000330 0.000001936 7 6 -0.000023211 -0.000012194 0.000042509 8 6 -0.000067542 -0.000006386 0.000082580 9 1 -0.000032037 -0.000010559 -0.000000539 10 1 0.000018608 0.000011674 0.000012480 11 6 -0.000031016 -0.000011575 0.000028621 12 1 -0.000008305 -0.000001408 0.000000666 13 1 0.000014116 -0.000010908 0.000010008 14 6 -0.000037318 -0.000012308 0.000044497 15 1 0.000001031 0.000001544 0.000004269 16 1 -0.000006069 -0.000007986 0.000006138 17 8 0.000242606 0.000096546 -0.000197168 18 16 0.000150832 -0.000005262 -0.000290096 19 8 0.000142134 -0.000009832 -0.000076971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290096 RMS 0.000079265 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 = 0.044145585 at pt 382 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.94970 # 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 -0.438854 -2.052256 0.597632 2 6 0 -0.927957 -1.379282 -0.532260 3 6 0 0.235127 0.102590 1.458081 4 6 0 0.167961 -1.283959 1.599765 5 1 0 -0.393837 -3.135219 0.621223 6 1 0 0.687639 -1.778007 2.421428 7 6 0 -1.466539 0.000513 -0.374504 8 6 0 -0.823307 0.803948 0.698606 9 1 0 0.778784 0.700730 2.189985 10 1 0 -1.227850 -1.934495 -1.423885 11 6 0 -1.164942 2.070969 0.975566 12 1 0 -0.693702 2.655578 1.751769 13 1 0 -1.929924 2.615299 0.442942 14 6 0 -2.454156 0.447668 -1.161286 15 1 0 -2.907438 -0.142534 -1.944853 16 1 0 -2.878823 1.439148 -1.077384 17 8 0 0.727499 -0.819892 -1.190934 18 16 0 1.568341 0.124189 -0.414235 19 8 0 1.833382 1.512821 -0.615879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403129 0.000000 3 C 2.416192 2.740468 0.000000 4 C 1.400991 2.399095 1.395387 0.000000 5 H 1.084155 2.167746 3.402842 2.168023 0.000000 6 H 2.161118 3.390192 2.160891 1.090540 2.500470 7 C 2.492999 1.489561 2.502889 2.866914 3.460488 8 C 2.883731 2.508481 1.479523 2.480737 3.963265 9 H 3.405460 3.827536 1.090421 2.158809 4.307036 10 H 2.173227 1.092333 3.820437 3.393220 2.513918 11 C 4.203692 3.772789 2.463236 3.663578 5.274899 12 H 4.853935 4.642388 2.732531 4.035533 5.907740 13 H 4.902376 4.232214 3.468668 4.576415 5.954813 14 C 3.661265 2.462256 3.769935 4.182994 4.501037 15 H 4.025566 2.728243 4.638508 4.829622 4.675372 16 H 4.577011 3.470819 4.232216 4.885216 5.475879 17 O 2.465374 1.867433 2.847926 2.883824 3.146752 18 S 3.128837 2.916481 2.298586 2.828453 3.942849 19 O 4.398345 3.999531 2.973967 3.937599 5.300490 6 7 8 9 10 6 H 0.000000 7 C 3.952322 0.000000 8 C 3.452183 1.486883 0.000000 9 H 2.491187 3.479710 2.191246 0.000000 10 H 4.298839 2.214142 3.488222 4.902147 0.000000 11 C 4.509678 2.490069 1.341180 2.670288 4.669589 12 H 4.691826 3.488221 2.134124 2.486299 5.607037 13 H 5.483355 2.778498 2.137979 3.748977 4.967753 14 C 5.259311 1.339538 2.499161 4.663364 2.692115 15 H 5.887594 2.136036 3.496757 5.603232 2.510686 16 H 5.942341 2.135007 2.789761 4.959743 3.771901 17 O 3.737477 2.480610 2.934658 3.707496 2.262741 18 S 3.526326 3.037659 2.724054 2.781683 3.616111 19 O 4.622500 3.637969 3.047682 3.105566 4.680598 11 12 13 14 15 11 C 0.000000 12 H 1.079965 0.000000 13 H 1.079435 1.800804 0.000000 14 C 2.977133 4.057087 2.747179 0.000000 15 H 4.057677 5.137614 3.776605 1.080639 0.000000 16 H 2.747943 3.776051 2.143626 1.081856 1.804173 17 O 4.078252 4.770556 4.640257 3.424985 3.773590 18 S 3.632126 4.026952 4.379297 4.104048 4.737777 19 O 3.440083 3.646615 4.061899 4.451405 5.194396 16 17 18 19 16 H 0.000000 17 O 4.256961 0.000000 18 S 4.684672 1.483767 0.000000 19 O 4.735323 2.644847 1.428008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978467 1.1073595 0.9394792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8882028715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= 0.018473 0.004400 -0.014413 Rot= 0.999996 -0.000925 -0.002613 -0.000953 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907876093362E-02 A.U. after 19 cycles NFock= 18 Conv=0.50D-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=9.33D-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 0.001054048 0.000014603 0.001270244 2 6 0.005354478 0.002575815 -0.003267363 3 6 0.002869193 0.001047091 -0.003507935 4 6 -0.000257617 -0.001368414 -0.000540201 5 1 -0.000317583 0.000080605 0.000072319 6 1 -0.000280344 0.000108308 0.000123683 7 6 0.000018567 0.000350811 -0.000212439 8 6 0.000018283 0.000190948 0.000054912 9 1 0.000058634 -0.000025725 -0.000091315 10 1 0.000168798 0.000032110 -0.000099885 11 6 -0.000115227 0.000010767 0.000180933 12 1 0.000011080 0.000006222 -0.000000141 13 1 -0.000038531 -0.000006829 0.000047606 14 6 -0.000149851 -0.000216127 0.000117546 15 1 0.000028289 -0.000001929 -0.000019764 16 1 -0.000085949 -0.000064672 0.000067401 17 8 -0.006070373 -0.002668322 0.001569924 18 16 -0.001623592 -0.000037698 0.004313168 19 8 -0.000642303 -0.000027565 -0.000078696 ------------------------------------------------------------------- Cartesian Forces: Max 0.006070373 RMS 0.001574434 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 = 0.000006507 at pt 43 Maximum DWI gradient std dev = 0.037537876 at pt 37 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 -0.434751 -2.051586 0.602074 2 6 0 -0.904184 -1.368808 -0.545490 3 6 0 0.247590 0.105817 1.442804 4 6 0 0.166889 -1.288547 1.597395 5 1 0 -0.410160 -3.134793 0.625321 6 1 0 0.675100 -1.774279 2.430919 7 6 0 -1.466322 0.002173 -0.375123 8 6 0 -0.823451 0.804656 0.698874 9 1 0 0.782165 0.699625 2.184904 10 1 0 -1.216542 -1.931648 -1.429129 11 6 0 -1.165535 2.071203 0.976277 12 1 0 -0.693035 2.655990 1.751494 13 1 0 -1.931817 2.615061 0.445364 14 6 0 -2.455006 0.446879 -1.160973 15 1 0 -2.906064 -0.142580 -1.946399 16 1 0 -2.883558 1.436688 -1.073779 17 8 0 0.707988 -0.828116 -1.185469 18 16 0 1.565487 0.123749 -0.407391 19 8 0 1.831348 1.513000 -0.616165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415435 0.000000 3 C 2.413877 2.730278 0.000000 4 C 1.390993 2.396997 1.405227 0.000000 5 H 1.083736 2.175675 3.406240 2.164841 0.000000 6 H 2.157161 3.393752 2.166540 1.090402 2.507782 7 C 2.497395 1.491513 2.500619 2.867780 3.457879 8 C 2.884195 2.505775 1.479505 2.483871 3.961753 9 H 3.399324 3.818016 1.090455 2.162536 4.307749 10 H 2.179763 1.093240 3.813521 3.389293 2.513678 11 C 4.203744 3.770644 2.465221 3.667297 5.272206 12 H 4.852747 4.638935 2.735589 4.040122 5.906052 13 H 4.903403 4.231907 3.470016 4.579291 5.950517 14 C 3.664983 2.465885 3.768290 4.182659 4.494510 15 H 4.030683 2.733808 4.636155 4.828536 4.668685 16 H 4.579650 3.473877 4.231843 4.885418 5.468371 17 O 2.449090 1.816871 2.827015 2.872127 3.138467 18 S 3.122828 2.888957 2.271650 2.823088 3.948135 19 O 4.396087 3.974034 2.954285 3.939408 5.307318 6 7 8 9 10 6 H 0.000000 7 C 3.951625 0.000000 8 C 3.449136 1.486854 0.000000 9 H 2.488411 3.477912 2.190278 0.000000 10 H 4.301517 2.216525 3.488593 4.896904 0.000000 11 C 4.504626 2.489506 1.340938 2.671244 4.670267 12 H 4.686224 3.487580 2.133647 2.488257 5.606857 13 H 5.477660 2.777961 2.137828 3.749747 4.969699 14 C 5.256691 1.338963 2.499802 4.662409 2.695013 15 H 5.886263 2.136053 3.497429 5.601787 2.514522 16 H 5.937783 2.134130 2.790306 4.959819 3.775037 17 O 3.738257 2.464480 2.926089 3.701204 2.231808 18 S 3.528640 3.034417 2.719280 2.768613 3.606701 19 O 4.629021 3.635288 3.046150 3.099734 4.670775 11 12 13 14 15 11 C 0.000000 12 H 1.079905 0.000000 13 H 1.079277 1.800620 0.000000 14 C 2.978087 4.057977 2.748647 0.000000 15 H 4.058610 5.138474 3.778131 1.080653 0.000000 16 H 2.748989 3.777203 2.145267 1.082119 1.804456 17 O 4.072994 4.767348 4.635046 3.410387 3.756374 18 S 3.628442 4.021685 4.377781 4.103251 4.736481 19 O 3.439297 3.644824 4.062363 4.450422 5.191680 16 17 18 19 16 H 0.000000 17 O 4.247471 0.000000 18 S 4.686351 1.498919 0.000000 19 O 4.737676 2.658358 1.429786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995772 1.1124387 0.9420056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1660221106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000199 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754817107077E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 0.002053471 0.000091897 0.002278700 2 6 0.012118020 0.005478242 -0.006911071 3 6 0.006398621 0.001870359 -0.007839419 4 6 -0.000407844 -0.002485186 -0.000961421 5 1 -0.000725480 0.000101793 0.000169450 6 1 -0.000599215 0.000213490 0.000353164 7 6 0.000028889 0.000798990 -0.000346759 8 6 -0.000119753 0.000389667 0.000136779 9 1 0.000146749 -0.000057503 -0.000227002 10 1 0.000438102 0.000117987 -0.000187751 11 6 -0.000276154 0.000078301 0.000377998 12 1 0.000031421 0.000022563 -0.000008916 13 1 -0.000087793 -0.000009473 0.000098238 14 6 -0.000398641 -0.000409439 0.000201455 15 1 0.000064900 0.000000578 -0.000057843 16 1 -0.000197122 -0.000120113 0.000147323 17 8 -0.013462176 -0.005887807 0.003343021 18 16 -0.003607070 -0.000313314 0.009627625 19 8 -0.001398927 0.000118971 -0.000193572 ------------------------------------------------------------------- Cartesian Forces: Max 0.013462176 RMS 0.003466971 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 = 0.011252371 at pt 67 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430767 -2.051156 0.606519 2 6 0 -0.880573 -1.358250 -0.558732 3 6 0 0.260001 0.109220 1.427533 4 6 0 0.165999 -1.293222 1.595377 5 1 0 -0.427176 -3.134211 0.629385 6 1 0 0.662020 -1.770182 2.440814 7 6 0 -1.466318 0.003726 -0.375643 8 6 0 -0.823800 0.805337 0.699185 9 1 0 0.785456 0.698562 2.179876 10 1 0 -1.206771 -1.929062 -1.433555 11 6 0 -1.166100 2.071425 0.976985 12 1 0 -0.692310 2.656474 1.751166 13 1 0 -1.933657 2.614846 0.447654 14 6 0 -2.455836 0.446137 -1.160642 15 1 0 -2.904669 -0.142599 -1.947893 16 1 0 -2.888100 1.434307 -1.070450 17 8 0 0.688409 -0.836768 -1.180874 18 16 0 1.562927 0.123486 -0.400323 19 8 0 1.829343 1.513347 -0.616464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428374 0.000000 3 C 2.412146 2.720225 0.000000 4 C 1.381460 2.395772 1.415575 0.000000 5 H 1.083303 2.184313 3.410147 2.161999 0.000000 6 H 2.153548 3.398022 2.172674 1.090088 2.515592 7 C 2.501909 1.493854 2.498549 2.869051 3.454931 8 C 2.884894 2.503335 1.479761 2.487330 3.960079 9 H 3.393464 3.808687 1.090618 2.166235 4.308672 10 H 2.186091 1.094325 3.806814 3.385737 2.513140 11 C 4.204002 3.768637 2.467185 3.671205 5.269297 12 H 4.851845 4.635632 2.738638 4.044882 5.904297 13 H 4.904639 4.231701 3.471376 4.582447 5.945937 14 C 3.668819 2.469730 3.766687 4.182706 4.487599 15 H 4.035815 2.739442 4.633794 4.827805 4.661553 16 H 4.582485 3.477126 4.231585 4.886059 5.460490 17 O 2.433530 1.766553 2.807528 2.861613 3.130465 18 S 3.117309 2.862049 2.244745 2.818029 3.953910 19 O 4.394254 3.948803 2.934677 3.941546 5.314491 6 7 8 9 10 6 H 0.000000 7 C 3.950823 0.000000 8 C 3.445900 1.486831 0.000000 9 H 2.485563 3.476199 2.189417 0.000000 10 H 4.304458 2.218606 3.488866 4.891856 0.000000 11 C 4.499196 2.488999 1.340642 2.672128 4.670788 12 H 4.680289 3.487044 2.133228 2.490181 5.606626 13 H 5.471626 2.777440 2.137609 3.750508 4.971359 14 C 5.253911 1.338318 2.500305 4.661411 2.697446 15 H 5.884815 2.135939 3.497945 5.600272 2.517708 16 H 5.933050 2.133257 2.790798 4.959935 3.777694 17 O 3.740131 2.449016 2.918546 3.696119 2.201968 18 S 3.531242 3.031712 2.714831 2.755468 3.598854 19 O 4.635855 3.632951 3.044894 3.094041 4.662168 11 12 13 14 15 11 C 0.000000 12 H 1.079868 0.000000 13 H 1.079186 1.800505 0.000000 14 C 2.978998 4.058847 2.750015 0.000000 15 H 4.059487 5.139297 3.779552 1.080660 0.000000 16 H 2.750127 3.778453 2.146922 1.082344 1.804664 17 O 4.068556 4.765080 4.630440 3.395959 3.739038 18 S 3.624780 4.016345 4.376304 4.102761 4.735524 19 O 3.438489 3.642958 4.062735 4.449475 5.189001 16 17 18 19 16 H 0.000000 17 O 4.238089 0.000000 18 S 4.688173 1.515299 0.000000 19 O 4.739897 2.672701 1.431575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010756 1.1172103 0.9443195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4235485827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000226 0.000034 0.000099 Rot= 1.000000 0.000025 0.000044 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484050237895E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-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=6.00D-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 0.002947858 0.000104774 0.003176802 2 6 0.018847411 0.008382483 -0.010462559 3 6 0.009977343 0.002684742 -0.012253021 4 6 -0.000443280 -0.003513463 -0.001214305 5 1 -0.001178520 0.000127200 0.000264642 6 1 -0.000947057 0.000337569 0.000618065 7 6 -0.000053518 0.001201634 -0.000428327 8 6 -0.000356923 0.000574197 0.000216049 9 1 0.000238468 -0.000079917 -0.000359996 10 1 0.000614288 0.000180749 -0.000244649 11 6 -0.000428207 0.000142863 0.000595305 12 1 0.000055130 0.000041516 -0.000020593 13 1 -0.000137363 -0.000014074 0.000150542 14 6 -0.000661323 -0.000590251 0.000299249 15 1 0.000103012 0.000003393 -0.000094351 16 1 -0.000303851 -0.000178494 0.000218222 17 8 -0.020857685 -0.009389856 0.004427846 18 16 -0.005237595 -0.000408204 0.015453707 19 8 -0.002178189 0.000393138 -0.000342629 ------------------------------------------------------------------- Cartesian Forces: Max 0.020857685 RMS 0.005374148 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 = 0.000004329 at pt 26 Maximum DWI gradient std dev = 0.006971563 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91520 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427057 -2.050872 0.610604 2 6 0 -0.857031 -1.347754 -0.571783 3 6 0 0.272547 0.112581 1.412105 4 6 0 0.165379 -1.297623 1.593755 5 1 0 -0.445080 -3.133348 0.633403 6 1 0 0.648218 -1.765568 2.451180 7 6 0 -1.466415 0.005212 -0.376122 8 6 0 -0.824298 0.806025 0.699444 9 1 0 0.789144 0.697593 2.174426 10 1 0 -1.198171 -1.926550 -1.437264 11 6 0 -1.166643 2.071624 0.977752 12 1 0 -0.691457 2.657072 1.750760 13 1 0 -1.935646 2.614555 0.450031 14 6 0 -2.456688 0.445395 -1.160266 15 1 0 -2.903152 -0.142608 -1.949400 16 1 0 -2.892715 1.431826 -1.067208 17 8 0 0.668866 -0.845670 -1.177063 18 16 0 1.560530 0.123298 -0.392919 19 8 0 1.827269 1.513789 -0.616813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441281 0.000000 3 C 2.410888 2.710044 0.000000 4 C 1.372934 2.395285 1.425888 0.000000 5 H 1.082867 2.193291 3.414297 2.159820 0.000000 6 H 2.150659 3.402741 2.179048 1.089626 2.523972 7 C 2.506267 1.496713 2.496652 2.870634 3.451496 8 C 2.885750 2.501171 1.480479 2.490900 3.958134 9 H 3.388029 3.799342 1.090983 2.169596 4.309776 10 H 2.191766 1.095645 3.799997 3.382587 2.512205 11 C 4.204374 3.766838 2.469368 3.674992 5.266020 12 H 4.851247 4.632521 2.741974 4.049497 5.902385 13 H 4.905897 4.231714 3.472978 4.585580 5.940859 14 C 3.672428 2.473984 3.765180 4.183058 4.480091 15 H 4.040562 2.745327 4.631404 4.827410 4.653764 16 H 4.585162 3.480736 4.231582 4.886978 5.451955 17 O 2.418535 1.716628 2.789105 2.852225 3.122841 18 S 3.112005 2.835593 2.217460 2.812887 3.959994 19 O 4.392646 3.923763 2.914970 3.943669 5.321888 6 7 8 9 10 6 H 0.000000 7 C 3.949806 0.000000 8 C 3.442379 1.486761 0.000000 9 H 2.482663 3.474512 2.188727 0.000000 10 H 4.307559 2.220289 3.488878 4.886702 0.000000 11 C 4.493190 2.488553 1.340298 2.673031 4.671049 12 H 4.673870 3.486624 2.132906 2.492234 5.606232 13 H 5.465018 2.776936 2.137307 3.751368 4.972663 14 C 5.250842 1.337641 2.500655 4.660387 2.699391 15 H 5.883140 2.135713 3.498273 5.598654 2.520256 16 H 5.927950 2.132407 2.791243 4.960179 3.779829 17 O 3.743098 2.434118 2.911857 3.691694 2.172978 18 S 3.533982 3.029294 2.710494 2.741553 3.592070 19 O 4.642943 3.630714 3.043726 3.087863 4.654284 11 12 13 14 15 11 C 0.000000 12 H 1.079857 0.000000 13 H 1.079180 1.800475 0.000000 14 C 2.979926 4.059757 2.751326 0.000000 15 H 4.060358 5.140134 3.780910 1.080652 0.000000 16 H 2.751459 3.779908 2.148683 1.082510 1.804775 17 O 4.064841 4.763594 4.626454 3.381748 3.721574 18 S 3.621075 4.010837 4.374948 4.102512 4.734743 19 O 3.437634 3.640944 4.063172 4.448493 5.186166 16 17 18 19 16 H 0.000000 17 O 4.228938 0.000000 18 S 4.690234 1.532594 0.000000 19 O 4.742132 2.687531 1.433437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024730 1.1217598 0.9464927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6701416172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106951690890E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=2.48D-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 0.003470698 0.000081682 0.003601653 2 6 0.024142176 0.010624314 -0.013141766 3 6 0.013069009 0.003278784 -0.016023865 4 6 -0.000296884 -0.004066617 -0.001209819 5 1 -0.001597861 0.000174407 0.000336222 6 1 -0.001271692 0.000472266 0.000858714 7 6 -0.000100299 0.001496572 -0.000509438 8 6 -0.000572729 0.000742060 0.000191211 9 1 0.000357949 -0.000087758 -0.000516238 10 1 0.000707204 0.000232669 -0.000264725 11 6 -0.000543785 0.000173061 0.000850724 12 1 0.000083897 0.000062370 -0.000035724 13 1 -0.000194166 -0.000028945 0.000212754 14 6 -0.000909975 -0.000775672 0.000423619 15 1 0.000144611 0.000003187 -0.000128100 16 1 -0.000409296 -0.000239618 0.000282451 17 8 -0.026655509 -0.012286248 0.004638509 18 16 -0.006466288 -0.000460894 0.020971136 19 8 -0.002957060 0.000604378 -0.000537318 ------------------------------------------------------------------- Cartesian Forces: Max 0.026655509 RMS 0.006929307 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 = 0.000008481 at pt 27 Maximum DWI gradient std dev = 0.005790135 at pt 25 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.22029 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423709 -2.050639 0.614131 2 6 0 -0.833648 -1.337445 -0.584494 3 6 0 0.285436 0.115784 1.396313 4 6 0 0.165067 -1.301517 1.592506 5 1 0 -0.464059 -3.132046 0.637362 6 1 0 0.633518 -1.760257 2.462059 7 6 0 -1.466502 0.006655 -0.376613 8 6 0 -0.824860 0.806747 0.699570 9 1 0 0.793702 0.696789 2.168069 10 1 0 -1.190467 -1.923979 -1.440382 11 6 0 -1.167175 2.071784 0.978642 12 1 0 -0.690404 2.657800 1.750257 13 1 0 -1.937981 2.614081 0.452744 14 6 0 -2.457600 0.444599 -1.159821 15 1 0 -2.901423 -0.142639 -1.950983 16 1 0 -2.897668 1.429071 -1.063852 17 8 0 0.649519 -0.854661 -1.174052 18 16 0 1.558185 0.123115 -0.385021 19 8 0 1.825017 1.514237 -0.617251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453754 0.000000 3 C 2.409997 2.699597 0.000000 4 C 1.365671 2.395423 1.435869 0.000000 5 H 1.082409 2.202299 3.418501 2.158457 0.000000 6 H 2.148694 3.407761 2.185522 1.089042 2.532983 7 C 2.510269 1.500108 2.494888 2.872414 3.447388 8 C 2.886672 2.499291 1.481769 2.494407 3.955772 9 H 3.383071 3.789852 1.091562 2.172482 4.311033 10 H 2.196585 1.097217 3.792857 3.379843 2.510799 11 C 4.204757 3.765298 2.471935 3.678431 5.262194 12 H 4.850908 4.629640 2.745795 4.053753 5.900177 13 H 4.907003 4.232017 3.474967 4.588440 5.935024 14 C 3.675573 2.478689 3.763800 4.183612 4.471740 15 H 4.044668 2.751462 4.628957 4.827284 4.645086 16 H 4.587427 3.484763 4.231937 4.888015 5.442460 17 O 2.404117 1.667466 2.771479 2.843979 3.115728 18 S 3.106673 2.809607 2.189314 2.807306 3.966209 19 O 4.391061 3.898931 2.894896 3.945495 5.329341 6 7 8 9 10 6 H 0.000000 7 C 3.948433 0.000000 8 C 3.438422 1.486614 0.000000 9 H 2.479751 3.472782 2.188224 0.000000 10 H 4.310774 2.221520 3.488542 4.881216 0.000000 11 C 4.486375 2.488186 1.339917 2.674020 4.671010 12 H 4.666762 3.486327 2.132703 2.494535 5.605617 13 H 5.457544 2.776472 2.136918 3.752391 4.973600 14 C 5.247325 1.336968 2.500865 4.659336 2.700834 15 H 5.881108 2.135398 3.498410 5.596889 2.522153 16 H 5.922258 2.131619 2.791680 4.960621 3.781436 17 O 3.747221 2.419777 2.905947 3.687486 2.144743 18 S 3.536660 3.026941 2.706029 2.726133 3.586010 19 O 4.650176 3.628334 3.042435 3.080558 4.646721 11 12 13 14 15 11 C 0.000000 12 H 1.079868 0.000000 13 H 1.079258 1.800527 0.000000 14 C 2.980931 4.060763 2.752640 0.000000 15 H 4.061279 5.141035 3.782279 1.080631 0.000000 16 H 2.753083 3.781666 2.150654 1.082615 1.804796 17 O 4.061840 4.762810 4.623180 3.367858 3.704022 18 S 3.617246 4.005021 4.373779 4.102462 4.734022 19 O 3.436705 3.638705 4.063828 4.447394 5.182983 16 17 18 19 16 H 0.000000 17 O 4.220203 0.000000 18 S 4.692650 1.550578 0.000000 19 O 4.744519 2.702499 1.435392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3038902 1.1261541 0.9485824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9129331665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345567856448E-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=4.86D-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 0.003516928 0.000122018 0.003437104 2 6 0.026968156 0.011734318 -0.014403299 3 6 0.015326324 0.003494971 -0.018725412 4 6 -0.000004497 -0.003952207 -0.001029601 5 1 -0.001923080 0.000244300 0.000376148 6 1 -0.001530512 0.000606982 0.001032186 7 6 -0.000039073 0.001658636 -0.000607543 8 6 -0.000661672 0.000880880 0.000025195 9 1 0.000509205 -0.000076641 -0.000694254 10 1 0.000720387 0.000269975 -0.000253844 11 6 -0.000613720 0.000149312 0.001142969 12 1 0.000117157 0.000082035 -0.000053002 13 1 -0.000260011 -0.000057230 0.000289633 14 6 -0.001131100 -0.000973337 0.000568498 15 1 0.000186895 -0.000001383 -0.000157195 16 1 -0.000510274 -0.000302734 0.000341423 17 8 -0.029649706 -0.013900906 0.003927409 18 16 -0.007304897 -0.000610754 0.025562088 19 8 -0.003716509 0.000631767 -0.000778504 ------------------------------------------------------------------- Cartesian Forces: Max 0.029649706 RMS 0.007879770 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 = 0.000010608 at pt 28 Maximum DWI gradient std dev = 0.004919151 at pt 25 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52537 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420763 -2.050341 0.617035 2 6 0 -0.810713 -1.327458 -0.596725 3 6 0 0.298926 0.118782 1.379852 4 6 0 0.165068 -1.304756 1.591538 5 1 0 -0.484369 -3.130118 0.641308 6 1 0 0.617682 -1.754008 2.473497 7 6 0 -1.466489 0.008077 -0.377165 8 6 0 -0.825384 0.807526 0.699486 9 1 0 0.799585 0.696233 2.160313 10 1 0 -1.183553 -1.921311 -1.443011 11 6 0 -1.167706 2.071878 0.979728 12 1 0 -0.689066 2.658666 1.749629 13 1 0 -1.940878 2.613303 0.456099 14 6 0 -2.458618 0.443687 -1.159277 15 1 0 -2.899403 -0.142736 -1.952704 16 1 0 -2.903234 1.425863 -1.060176 17 8 0 0.630648 -0.863561 -1.171974 18 16 0 1.555803 0.122875 -0.376410 19 8 0 1.822449 1.514599 -0.617824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465549 0.000000 3 C 2.409344 2.688822 0.000000 4 C 1.359688 2.396072 1.445402 0.000000 5 H 1.081921 2.211065 3.422623 2.157928 0.000000 6 H 2.147705 3.412993 2.192032 1.088365 2.542659 7 C 2.513774 1.503962 2.493202 2.874247 3.442399 8 C 2.887546 2.497706 1.483692 2.497697 3.952811 9 H 3.378554 3.780164 1.092350 2.174873 4.312409 10 H 2.200519 1.099032 3.785271 3.377485 2.508876 11 C 4.205016 3.764058 2.475014 3.681338 5.257588 12 H 4.850722 4.627025 2.750250 4.057493 5.897482 13 H 4.907772 4.232648 3.477453 4.590797 5.928120 14 C 3.678085 2.483749 3.762551 4.184228 4.462269 15 H 4.047983 2.757693 4.626406 4.827310 4.635271 16 H 4.589084 3.489155 4.232733 4.889002 5.431658 17 O 2.390495 1.619763 2.754425 2.836973 3.109426 18 S 3.101067 2.784313 2.159679 2.800910 3.972407 19 O 4.389268 3.874438 2.874045 3.946765 5.336686 6 7 8 9 10 6 H 0.000000 7 C 3.946515 0.000000 8 C 3.433804 1.486375 0.000000 9 H 2.476863 3.470942 2.187904 0.000000 10 H 4.314102 2.222300 3.487855 4.875276 0.000000 11 C 4.478432 2.487911 1.339517 2.675147 4.670703 12 H 4.658676 3.486153 2.132628 2.497176 5.604789 13 H 5.448810 2.776072 2.136444 3.753617 4.974221 14 C 5.243141 1.336329 2.500966 4.658255 2.701760 15 H 5.878549 2.135020 3.498380 5.594934 2.523342 16 H 5.915680 2.130929 2.792169 4.961328 3.782517 17 O 3.752669 2.406129 2.900850 3.683156 2.117456 18 S 3.539030 3.024471 2.701176 2.708426 3.580559 19 O 4.657416 3.625554 3.040769 3.071484 4.639231 11 12 13 14 15 11 C 0.000000 12 H 1.079891 0.000000 13 H 1.079409 1.800642 0.000000 14 C 2.982080 4.061919 2.754039 0.000000 15 H 4.062320 5.142054 3.783762 1.080606 0.000000 16 H 2.755104 3.783827 2.152959 1.082670 1.804751 17 O 4.059643 4.762720 4.620817 3.354493 3.686514 18 S 3.613201 3.998714 4.372879 4.102606 4.733298 19 O 3.435660 3.636129 4.064860 4.446073 5.179243 16 17 18 19 16 H 0.000000 17 O 4.212159 0.000000 18 S 4.695564 1.569042 0.000000 19 O 4.747171 2.717190 1.437454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054506 1.1304433 0.9506325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1570112419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831768703432E-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=8.53D-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 0.003134003 0.000289815 0.002837492 2 6 0.026760162 0.011528705 -0.014095841 3 6 0.016596379 0.003344506 -0.020210542 4 6 0.000339762 -0.003233464 -0.000827887 5 1 -0.002117460 0.000330894 0.000389075 6 1 -0.001696329 0.000732259 0.001112642 7 6 0.000131425 0.001689876 -0.000714280 8 6 -0.000552277 0.000978594 -0.000267132 9 1 0.000677000 -0.000047056 -0.000875876 10 1 0.000655853 0.000282925 -0.000219602 11 6 -0.000639736 0.000060165 0.001460412 12 1 0.000153114 0.000096151 -0.000069700 13 1 -0.000332089 -0.000097921 0.000381612 14 6 -0.001318907 -0.001181890 0.000720176 15 1 0.000223480 -0.000011010 -0.000178351 16 1 -0.000598759 -0.000363884 0.000393061 17 8 -0.029254710 -0.013923312 0.002325827 18 16 -0.007714474 -0.000902452 0.028893483 19 8 -0.004446435 0.000427097 -0.001054570 ------------------------------------------------------------------- Cartesian Forces: Max 0.029254710 RMS 0.008128872 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 = 0.004632761 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83041 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418263 -2.049836 0.619335 2 6 0 -0.788785 -1.317996 -0.608308 3 6 0 0.313350 0.121581 1.362304 4 6 0 0.165369 -1.307211 1.590706 5 1 0 -0.506346 -3.127339 0.645389 6 1 0 0.600398 -1.746469 2.485539 7 6 0 -1.466300 0.009501 -0.377820 8 6 0 -0.825731 0.808392 0.699103 9 1 0 0.807298 0.696029 2.150616 10 1 0 -1.177531 -1.918603 -1.445215 11 6 0 -1.168251 2.071861 0.981117 12 1 0 -0.687317 2.659662 1.748852 13 1 0 -1.944610 2.612056 0.460510 14 6 0 -2.459804 0.442577 -1.158591 15 1 0 -2.897028 -0.142960 -1.954611 16 1 0 -2.909709 1.421997 -1.055963 17 8 0 0.612728 -0.872143 -1.171133 18 16 0 1.553320 0.122513 -0.366773 19 8 0 1.819369 1.514764 -0.618594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476477 0.000000 3 C 2.408799 2.677758 0.000000 4 C 1.354872 2.397120 1.454480 0.000000 5 H 1.081411 2.219291 3.426565 2.158168 0.000000 6 H 2.147654 3.418377 2.198559 1.087623 2.553005 7 C 2.516659 1.508111 2.491534 2.875963 3.436312 8 C 2.888229 2.496440 1.486288 2.500602 3.949035 9 H 3.374404 3.770337 1.093350 2.176820 4.313875 10 H 2.203651 1.101029 3.777199 3.375499 2.506423 11 C 4.204968 3.763163 2.478717 3.683513 5.251906 12 H 4.850523 4.624744 2.755469 4.060562 5.894044 13 H 4.907973 4.233628 3.480529 4.592386 5.919750 14 C 3.679815 2.488921 3.761427 4.184725 4.451364 15 H 4.050390 2.763681 4.623682 4.827321 4.624055 16 H 4.589940 3.493747 4.234052 4.889737 5.419152 17 O 2.378167 1.574737 2.737776 2.831460 3.104511 18 S 3.094939 2.760228 2.127729 2.793249 3.978471 19 O 4.387008 3.850597 2.851843 3.947184 5.343756 6 7 8 9 10 6 H 0.000000 7 C 3.943792 0.000000 8 C 3.428194 1.486040 0.000000 9 H 2.474021 3.468942 2.187762 0.000000 10 H 4.317578 2.222680 3.486885 4.868865 0.000000 11 C 4.468898 2.487744 1.339106 2.676460 4.670222 12 H 4.649183 3.486100 2.132681 2.500228 5.603827 13 H 5.438249 2.775764 2.135888 3.755079 4.974642 14 C 5.237981 1.335743 2.501008 4.657150 2.702137 15 H 5.875216 2.134596 3.498219 5.592748 2.523701 16 H 5.907813 2.130364 2.792799 4.962390 3.783063 17 O 3.759767 2.393533 2.896748 3.678456 2.091703 18 S 3.540739 3.021753 2.695627 2.687511 3.575854 19 O 4.664458 3.622072 3.038394 3.059924 4.631708 11 12 13 14 15 11 C 0.000000 12 H 1.079918 0.000000 13 H 1.079618 1.800799 0.000000 14 C 2.983459 4.063299 2.755640 0.000000 15 H 4.063570 5.143263 3.785502 1.080586 0.000000 16 H 2.757660 3.786532 2.155770 1.082687 1.804666 17 O 4.058476 4.763410 4.619727 3.342020 3.669323 18 S 3.608838 3.991672 4.372383 4.102996 4.732579 19 O 3.434429 3.633052 4.066454 4.444378 5.174688 16 17 18 19 16 H 0.000000 17 O 4.205223 0.000000 18 S 4.699177 1.587781 0.000000 19 O 4.750165 2.731045 1.439639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072890 1.1346515 0.9526732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4047283810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130824135165E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-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=4.55D-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 0.002421411 0.000590925 0.002056443 2 6 0.023470450 0.010060703 -0.012380720 3 6 0.016825387 0.002939787 -0.020458095 4 6 0.000642135 -0.002091971 -0.000738273 5 1 -0.002160298 0.000422546 0.000387894 6 1 -0.001750559 0.000838431 0.001086894 7 6 0.000359126 0.001608979 -0.000808764 8 6 -0.000214238 0.001031133 -0.000652040 9 1 0.000834078 -0.000002834 -0.001031332 10 1 0.000518533 0.000261715 -0.000170106 11 6 -0.000626226 -0.000101358 0.001788689 12 1 0.000189094 0.000100294 -0.000082537 13 1 -0.000404259 -0.000148073 0.000485740 14 6 -0.001473303 -0.001388362 0.000864686 15 1 0.000245659 -0.000026122 -0.000186546 16 1 -0.000663106 -0.000416118 0.000430799 17 8 -0.025493181 -0.012360303 -0.000029733 18 16 -0.007581524 -0.001322909 0.030786051 19 8 -0.005139180 0.000003536 -0.001349049 ------------------------------------------------------------------- Cartesian Forces: Max 0.030786051 RMS 0.007718878 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= -0.0008686448 Current lowest Hessian eigenvalue = 0.0001211927 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 = 0.005029305 at pt 36 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13535 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416315 -2.048941 0.621096 2 6 0 -0.768845 -1.309406 -0.618985 3 6 0 0.329062 0.124225 1.343200 4 6 0 0.165956 -1.308685 1.589801 5 1 0 -0.530312 -3.123436 0.649904 6 1 0 0.581387 -1.737151 2.498129 7 6 0 -1.465875 0.010952 -0.378623 8 6 0 -0.825694 0.809387 0.698276 9 1 0 0.817410 0.696334 2.138386 10 1 0 -1.172742 -1.916035 -1.447011 11 6 0 -1.168823 2.071649 0.982970 12 1 0 -0.684971 2.660750 1.747906 13 1 0 -1.949569 2.610093 0.466597 14 6 0 -2.461253 0.441161 -1.157702 15 1 0 -2.894275 -0.143417 -1.956715 16 1 0 -2.917423 1.417229 -1.050994 17 8 0 0.596560 -0.880050 -1.172055 18 16 0 1.550732 0.121936 -0.355687 19 8 0 1.815474 1.514585 -0.619662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486268 0.000000 3 C 2.408250 2.666622 0.000000 4 C 1.351076 2.398455 1.463095 0.000000 5 H 1.080910 2.226586 3.430232 2.159055 0.000000 6 H 2.148458 3.423813 2.205051 1.086843 2.563903 7 C 2.518764 1.512273 2.489841 2.877326 3.428927 8 C 2.888526 2.495534 1.489575 2.502881 3.944197 9 H 3.370575 3.760624 1.094583 2.178402 4.315388 10 H 2.206108 1.103068 3.768734 3.373901 2.503515 11 C 4.204340 3.762681 2.483120 3.684635 5.244763 12 H 4.850058 4.622916 2.761523 4.062695 5.889511 13 H 4.907274 4.234982 3.484269 4.592804 5.909421 14 C 3.680558 2.493782 3.760428 4.184849 4.438731 15 H 4.051718 2.768845 4.620712 4.827073 4.611215 16 H 4.589745 3.498222 4.236000 4.889952 5.404535 17 O 2.368040 1.534459 2.721513 2.827896 3.101961 18 S 3.088055 2.738339 2.092535 2.783739 3.984269 19 O 4.383956 3.828005 2.827604 3.946325 5.350303 6 7 8 9 10 6 H 0.000000 7 C 3.939905 0.000000 8 C 3.421140 1.485612 0.000000 9 H 2.471228 3.466767 2.187804 0.000000 10 H 4.321238 2.222759 3.485775 4.862124 0.000000 11 C 4.457118 2.487699 1.338691 2.677985 4.669737 12 H 4.637675 3.486168 2.132855 2.503708 5.602890 13 H 5.425071 2.775589 2.135255 3.756798 4.975057 14 C 5.231425 1.335224 2.501060 4.656065 2.701914 15 H 5.870762 2.134135 3.497977 5.590317 2.523024 16 H 5.898140 2.129951 2.793698 4.963952 3.783040 17 O 3.768966 2.382657 2.893984 3.673252 2.068646 18 S 3.541201 3.018735 2.689019 2.662347 3.572342 19 O 4.670907 3.617493 3.034803 3.045076 4.624186 11 12 13 14 15 11 C 0.000000 12 H 1.079945 0.000000 13 H 1.079874 1.800980 0.000000 14 C 2.985187 4.065011 2.757614 0.000000 15 H 4.065150 5.144764 3.787708 1.080584 0.000000 16 H 2.760956 3.789991 2.159340 1.082675 1.804572 17 O 4.058723 4.765056 4.620504 3.331070 3.652978 18 S 3.604076 3.983598 4.372549 4.103798 4.731997 19 O 3.432896 3.629228 4.068863 4.442085 5.168986 16 17 18 19 16 H 0.000000 17 O 4.200027 0.000000 18 S 4.703791 1.606511 0.000000 19 O 4.753508 2.743203 1.441957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095627 1.1387534 0.9547202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6545149822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173834152180E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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=4.86D-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=4.42D-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 0.001476849 0.000984332 0.001319558 2 6 0.017750020 0.007633616 -0.009696901 3 6 0.015972752 0.002428011 -0.019440091 4 6 0.000834675 -0.000733678 -0.000829058 5 1 -0.002041082 0.000502934 0.000387307 6 1 -0.001676731 0.000912455 0.000950949 7 6 0.000566525 0.001435830 -0.000870895 8 6 0.000335808 0.001043667 -0.001093335 9 1 0.000943000 0.000050058 -0.001120651 10 1 0.000328080 0.000204701 -0.000113983 11 6 -0.000576925 -0.000335411 0.002111200 12 1 0.000221116 0.000090390 -0.000087391 13 1 -0.000467040 -0.000203414 0.000595255 14 6 -0.001598955 -0.001565640 0.000989689 15 1 0.000242723 -0.000047039 -0.000174868 16 1 -0.000688920 -0.000449544 0.000444019 17 8 -0.019112843 -0.009524624 -0.002781376 18 16 -0.006732655 -0.001847704 0.031056310 19 8 -0.005776394 -0.000578938 -0.001645739 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056310 RMS 0.006826191 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 = 0.000008962 at pt 33 Maximum DWI gradient std dev = 0.005887780 at pt 36 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44006 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415173 -2.047407 0.622401 2 6 0 -0.752324 -1.302224 -0.628394 3 6 0 0.346173 0.126800 1.322369 4 6 0 0.166800 -1.308839 1.588536 5 1 0 -0.556178 -3.118129 0.655326 6 1 0 0.560800 -1.725538 2.510840 7 6 0 -1.465176 0.012429 -0.379629 8 6 0 -0.824950 0.810568 0.696777 9 1 0 0.830307 0.697373 2.123273 10 1 0 -1.169727 -1.913920 -1.448386 11 6 0 -1.169428 2.071093 0.985526 12 1 0 -0.681789 2.661815 1.746835 13 1 0 -1.956245 2.607067 0.475230 14 6 0 -2.463108 0.439312 -1.156520 15 1 0 -2.891282 -0.144293 -1.958889 16 1 0 -2.926625 1.411346 -1.045138 17 8 0 0.583345 -0.886706 -1.175429 18 16 0 1.548195 0.121002 -0.342773 19 8 0 1.810338 1.513849 -0.621182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494475 0.000000 3 C 2.407650 2.655990 0.000000 4 C 1.348182 2.399919 1.471080 0.000000 5 H 1.080468 2.232470 3.433474 2.160349 0.000000 6 H 2.149960 3.429035 2.211263 1.086057 2.574856 7 C 2.519821 1.516033 2.488145 2.877980 3.420205 8 C 2.888161 2.495045 1.493463 2.504134 3.938098 9 H 3.367143 3.751637 1.096077 2.179695 4.316858 10 H 2.208015 1.104891 3.760263 3.372733 2.500433 11 C 4.202714 3.762710 2.488129 3.684165 5.235755 12 H 4.848939 4.621720 2.768244 4.063404 5.883444 13 H 4.905170 4.236740 3.488624 4.591414 5.896650 14 C 3.679996 2.497728 3.759603 4.184230 4.424314 15 H 4.051668 2.772393 4.617495 4.826205 4.596796 16 H 4.588143 3.502103 4.238674 4.889266 5.387647 17 O 2.361452 1.501970 2.706001 2.826873 3.103131 18 S 3.080320 2.720209 2.053677 2.771759 3.989556 19 O 4.379720 3.807566 2.800907 3.943557 5.355847 6 7 8 9 10 6 H 0.000000 7 C 3.934453 0.000000 8 C 3.412178 1.485116 0.000000 9 H 2.468469 3.464522 2.188053 0.000000 10 H 4.325007 2.222690 3.484743 4.855485 0.000000 11 C 4.442374 2.487813 1.338269 2.679648 4.669503 12 H 4.623483 3.486372 2.133126 2.507423 5.602220 13 H 5.408391 2.775622 2.134554 3.758703 4.975764 14 C 5.223038 1.334787 2.501221 4.655128 2.701059 15 H 5.864784 2.133636 3.497721 5.587725 2.521099 16 H 5.886184 2.129719 2.795039 4.966198 3.782419 17 O 3.780573 2.374485 2.892956 3.667660 2.050106 18 S 3.539458 3.015552 2.681041 2.632290 3.570768 19 O 4.675954 3.611317 3.029252 3.026406 4.616780 11 12 13 14 15 11 C 0.000000 12 H 1.079970 0.000000 13 H 1.080162 1.801170 0.000000 14 C 2.987420 4.067196 2.760195 0.000000 15 H 4.067222 5.146697 3.790674 1.080613 0.000000 16 H 2.765249 3.794479 2.164001 1.082638 1.804496 17 O 4.060852 4.767829 4.623920 3.322582 3.638409 18 S 3.598987 3.974295 4.373871 4.105369 4.731931 19 O 3.430895 3.624366 4.072394 4.438869 5.161795 16 17 18 19 16 H 0.000000 17 O 4.197370 0.000000 18 S 4.709811 1.624724 0.000000 19 O 4.757002 2.752339 1.444388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124359 1.1426250 0.9567708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8993035071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210070380268E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=8.83D-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 0.000421417 0.001403594 0.000765665 2 6 0.011225235 0.004894078 -0.006801632 3 6 0.014017170 0.001963644 -0.017106211 4 6 0.000874729 0.000611674 -0.001078223 5 1 -0.001769897 0.000551469 0.000394025 6 1 -0.001466054 0.000933289 0.000719509 7 6 0.000683813 0.001186191 -0.000898172 8 6 0.001001266 0.001028821 -0.001543951 9 1 0.000957053 0.000103623 -0.001095921 10 1 0.000134730 0.000127039 -0.000064085 11 6 -0.000498996 -0.000620954 0.002401358 12 1 0.000242274 0.000063552 -0.000078788 13 1 -0.000505535 -0.000256482 0.000696336 14 6 -0.001700068 -0.001676415 0.001085901 15 1 0.000203581 -0.000073512 -0.000136291 16 1 -0.000662530 -0.000452483 0.000422257 17 8 -0.011841161 -0.006106359 -0.005205986 18 16 -0.005008519 -0.002464895 0.029456453 19 8 -0.006308506 -0.001215874 -0.001932245 ------------------------------------------------------------------- Cartesian Forces: Max 0.029456453 RMS 0.005734073 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 = 0.000006612 at pt 33 Maximum DWI gradient std dev = 0.006678966 at pt 36 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74437 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415224 -2.044946 0.623335 2 6 0 -0.740360 -1.296909 -0.636323 3 6 0 0.364008 0.129460 1.300635 4 6 0 0.167801 -1.307264 1.586599 5 1 0 -0.582923 -3.111275 0.662139 6 1 0 0.539828 -1.711535 2.522578 7 6 0 -1.464213 0.013874 -0.380908 8 6 0 -0.823134 0.811999 0.694319 9 1 0 0.845431 0.699405 2.105993 10 1 0 -1.168747 -1.912566 -1.449440 11 6 0 -1.170057 2.070000 0.989066 12 1 0 -0.677609 2.662570 1.745863 13 1 0 -1.964998 2.602643 0.487311 14 6 0 -2.465537 0.436921 -1.154941 15 1 0 -2.888568 -0.145872 -1.960712 16 1 0 -2.937196 1.404365 -1.038518 17 8 0 0.574140 -0.891444 -1.181636 18 16 0 1.546178 0.119487 -0.328090 19 8 0 1.803491 1.512303 -0.623372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500670 0.000000 3 C 2.407068 2.646878 0.000000 4 C 1.346094 2.401301 1.477988 0.000000 5 H 1.080133 2.236675 3.436090 2.161635 0.000000 6 H 2.151839 3.433577 2.216601 1.085309 2.584777 7 C 2.519448 1.518997 2.486632 2.877492 3.410451 8 C 2.886791 2.494985 1.497593 2.503875 3.930752 9 H 3.364370 3.744369 1.097819 2.180751 4.318123 10 H 2.209461 1.106214 3.752615 3.371985 2.497771 11 C 4.199561 3.763323 2.493217 3.681416 5.224674 12 H 4.846609 4.621279 2.774859 4.061978 5.875432 13 H 4.901059 4.238961 3.493193 4.587443 5.881288 14 C 3.677731 2.500273 3.759084 4.182427 4.408595 15 H 4.049840 2.773750 4.614265 4.824276 4.581371 16 H 4.584740 3.504958 4.242048 4.887246 5.368970 17 O 2.359518 1.479756 2.692223 2.828629 3.109011 18 S 3.071982 2.707294 2.012553 2.757095 3.993926 19 O 4.373900 3.789858 2.772395 3.938199 5.359570 6 7 8 9 10 6 H 0.000000 7 C 3.927270 0.000000 8 C 3.401238 1.484621 0.000000 9 H 2.465678 3.462525 2.188517 0.000000 10 H 4.328576 2.222663 3.484021 4.849784 0.000000 11 C 4.424407 2.488174 1.337833 2.681091 4.669812 12 H 4.606326 3.486759 2.133433 2.510649 5.602057 13 H 5.387819 2.776025 2.133802 3.760446 4.977160 14 C 5.212699 1.334446 2.501587 4.654578 2.699719 15 H 5.857055 2.133093 3.497531 5.585278 2.518013 16 H 5.871962 2.129694 2.796941 4.969223 3.781309 17 O 3.794064 2.369736 2.893665 3.662363 2.037661 18 S 3.534358 3.012705 2.671803 2.598482 3.571761 19 O 4.678353 3.603050 3.020910 3.004683 4.609372 11 12 13 14 15 11 C 0.000000 12 H 1.079994 0.000000 13 H 1.080461 1.801364 0.000000 14 C 2.990315 4.069996 2.763672 0.000000 15 H 4.069958 5.149212 3.794751 1.080680 0.000000 16 H 2.770730 3.800209 2.170068 1.082573 1.804451 17 O 4.065011 4.771597 4.630469 3.317364 3.626732 18 S 3.594069 3.964061 4.377133 4.108321 4.733164 19 O 3.428261 3.618321 4.077250 4.434368 5.153003 16 17 18 19 16 H 0.000000 17 O 4.197702 0.000000 18 S 4.717654 1.641761 0.000000 19 O 4.760054 2.756984 1.446838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3159927 1.1460203 0.9588189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1291870228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239255207985E-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 -0.000540310 0.001778925 0.000410792 2 6 0.006043167 0.002693771 -0.004550963 3 6 0.011114608 0.001667813 -0.013567602 4 6 0.000744227 0.001672263 -0.001345474 5 1 -0.001403195 0.000551506 0.000393071 6 1 -0.001143962 0.000874065 0.000447689 7 6 0.000695853 0.000896415 -0.000920318 8 6 0.001566641 0.001001329 -0.001920297 9 1 0.000839316 0.000147859 -0.000926834 10 1 0.000010451 0.000059166 -0.000039966 11 6 -0.000416052 -0.000893279 0.002613133 12 1 0.000241930 0.000020682 -0.000050549 13 1 -0.000500226 -0.000293538 0.000764635 14 6 -0.001771207 -0.001695466 0.001150785 15 1 0.000124575 -0.000103457 -0.000070419 16 1 -0.000583050 -0.000418375 0.000366902 17 8 -0.005927166 -0.003035765 -0.006419543 18 16 -0.002456963 -0.003146939 0.025873258 19 8 -0.006638638 -0.001776975 -0.002208299 ------------------------------------------------------------------- Cartesian Forces: Max 0.025873258 RMS 0.004662406 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 = 0.000004267 at pt 33 Maximum DWI gradient std dev = 0.006757953 at pt 36 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04847 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416766 -2.041242 0.623944 2 6 0 -0.732382 -1.293226 -0.643227 3 6 0 0.381101 0.132494 1.279933 4 6 0 0.168730 -1.303743 1.583843 5 1 0 -0.609130 -3.102873 0.670409 6 1 0 0.520345 -1.695866 2.532040 7 6 0 -1.462997 0.015229 -0.382609 8 6 0 -0.820081 0.813747 0.690661 9 1 0 0.860807 0.702646 2.088731 10 1 0 -1.169011 -1.911935 -1.450658 11 6 0 -1.170736 2.068207 0.993872 12 1 0 -0.672552 2.662527 1.745562 13 1 0 -1.975770 2.596756 0.503421 14 6 0 -2.468744 0.433903 -1.152837 15 1 0 -2.887110 -0.148525 -1.961428 16 1 0 -2.948679 1.396544 -1.031410 17 8 0 0.568801 -0.893936 -1.190204 18 16 0 1.545486 0.117084 -0.312300 19 8 0 1.794494 1.509693 -0.626559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504947 0.000000 3 C 2.406666 2.640278 0.000000 4 C 1.344662 2.402489 1.483321 0.000000 5 H 1.079918 2.239565 3.437976 2.162474 0.000000 6 H 2.153669 3.437116 2.220374 1.084652 2.592499 7 C 2.517305 1.521110 2.485658 2.875614 3.400073 8 C 2.884107 2.495252 1.501394 2.501856 3.922349 9 H 3.362546 3.739700 1.099703 2.181624 4.319066 10 H 2.210558 1.106973 3.746820 3.371594 2.496142 11 C 4.194388 3.764503 2.497402 3.675906 5.211535 12 H 4.842406 4.621458 2.779939 4.057734 5.865135 13 H 4.894491 4.241789 3.497198 4.580402 5.863562 14 C 3.673405 2.501525 3.759100 4.179126 4.392172 15 H 4.045878 2.773238 4.611572 4.820958 4.565516 16 H 4.579209 3.506782 4.245888 4.883578 5.349245 17 O 2.361945 1.466865 2.681485 2.832549 3.119103 18 S 3.063554 2.699477 1.972622 2.740359 3.997026 19 O 4.366070 3.773823 2.743915 3.929937 5.360532 6 7 8 9 10 6 H 0.000000 7 C 3.918759 0.000000 8 C 3.389037 1.484211 0.000000 9 H 2.462782 3.461232 2.189138 0.000000 10 H 4.331569 2.222863 3.483725 4.845975 0.000000 11 C 4.403857 2.488943 1.337373 2.681536 4.670896 12 H 4.586625 3.487420 2.133675 2.511988 5.602499 13 H 5.363999 2.777096 2.133025 3.761253 4.979716 14 C 5.200854 1.334191 2.502170 4.654663 2.698325 15 H 5.847758 2.132506 3.497450 5.583472 2.514431 16 H 5.856219 2.129841 2.799306 4.972822 3.780082 17 O 3.807957 2.367909 2.895311 3.658655 2.030801 18 S 3.525333 3.011028 2.662176 2.564492 3.575091 19 O 4.677158 3.592239 3.009221 2.982599 4.600983 11 12 13 14 15 11 C 0.000000 12 H 1.080019 0.000000 13 H 1.080734 1.801560 0.000000 14 C 2.994017 4.073547 2.768419 0.000000 15 H 4.073530 5.152481 3.800340 1.080774 0.000000 16 H 2.777406 3.807235 2.177789 1.082478 1.804428 17 O 4.070684 4.775783 4.639841 3.315303 3.618528 18 S 3.590380 3.953956 4.383311 4.113505 4.736886 19 O 3.424956 3.611413 4.083314 4.428261 5.142857 16 17 18 19 16 H 0.000000 17 O 4.200497 0.000000 18 S 4.727754 1.657344 0.000000 19 O 4.761765 2.756347 1.449180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201731 1.1486638 0.9609050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3412192137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000498 0.000110 0.000225 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262053015671E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 -0.001172347 0.002046271 0.000157516 2 6 0.003162922 0.001472950 -0.003236920 3 6 0.007733673 0.001535363 -0.009324887 4 6 0.000453683 0.002224093 -0.001412562 5 1 -0.001028542 0.000509285 0.000351805 6 1 -0.000787486 0.000723822 0.000214431 7 6 0.000656519 0.000652759 -0.000976447 8 6 0.001782511 0.000967478 -0.002098950 9 1 0.000604637 0.000173360 -0.000645840 10 1 -0.000011639 0.000024757 -0.000052602 11 6 -0.000375704 -0.001056409 0.002689402 12 1 0.000209183 -0.000031587 0.000001153 13 1 -0.000437479 -0.000296888 0.000770988 14 6 -0.001801020 -0.001630635 0.001186675 15 1 0.000019288 -0.000132120 0.000010114 16 1 -0.000472866 -0.000355773 0.000298074 17 8 -0.002379372 -0.000874213 -0.006122923 18 16 0.000484433 -0.003772814 0.020681232 19 8 -0.006640394 -0.002179698 -0.002490258 ------------------------------------------------------------------- Cartesian Forces: Max 0.020681232 RMS 0.003643318 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 = 0.000002933 at pt 28 Maximum DWI gradient std dev = 0.007040272 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35262 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419810 -2.035931 0.624101 2 6 0 -0.726485 -1.290221 -0.650039 3 6 0 0.395826 0.136246 1.262558 4 6 0 0.169156 -1.298400 1.580514 5 1 0 -0.633991 -3.092838 0.679352 6 1 0 0.503580 -1.680018 2.538579 7 6 0 -1.461448 0.016612 -0.385040 8 6 0 -0.816020 0.815914 0.685740 9 1 0 0.873710 0.707247 2.074295 10 1 0 -1.168790 -1.911461 -1.452951 11 6 0 -1.171638 2.065673 1.000264 12 1 0 -0.667250 2.660998 1.747044 13 1 0 -1.988006 2.589840 0.523599 14 6 0 -2.473055 0.430127 -1.150001 15 1 0 -2.888198 -0.152725 -1.960076 16 1 0 -2.960841 1.388069 -1.023804 17 8 0 0.566405 -0.894209 -1.200044 18 16 0 1.547107 0.113411 -0.296345 19 8 0 1.782914 1.505695 -0.631346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507835 0.000000 3 C 2.406501 2.636744 0.000000 4 C 1.343710 2.403665 1.486838 0.000000 5 H 1.079805 2.241710 3.439134 2.162671 0.000000 6 H 2.155121 3.439809 2.222309 1.084140 2.597471 7 C 2.513227 1.522566 2.485630 2.872547 3.389144 8 C 2.879897 2.495622 1.504406 2.498303 3.912994 9 H 3.361738 3.737981 1.101514 2.182393 4.319685 10 H 2.211472 1.107357 3.743677 3.371624 2.495672 11 C 4.186873 3.766124 2.499686 3.667616 5.196373 12 H 4.835636 4.621866 2.781947 4.050203 5.852154 13 H 4.885397 4.245437 3.499834 4.570430 5.843839 14 C 3.666701 2.502013 3.759958 4.174302 4.374926 15 H 4.039477 2.771840 4.610172 4.816197 4.548878 16 H 4.571238 3.507889 4.249909 4.878163 5.328556 17 O 2.367205 1.459759 2.674948 2.837725 3.131621 18 S 3.055431 2.695274 1.938078 2.722969 3.998651 19 O 4.355601 3.756937 2.717770 3.919119 5.357785 6 7 8 9 10 6 H 0.000000 7 C 3.909915 0.000000 8 C 3.376986 1.483925 0.000000 9 H 2.459998 3.460963 2.189767 0.000000 10 H 4.333901 2.223409 3.483823 4.844678 0.000000 11 C 4.382119 2.490323 1.336894 2.679983 4.672886 12 H 4.565280 3.488454 2.133736 2.509739 5.603471 13 H 5.338523 2.779279 2.132288 3.760084 4.983932 14 C 5.188322 1.333982 2.502907 4.655503 2.697392 15 H 5.837352 2.131907 3.497503 5.582799 2.511312 16 H 5.840030 2.130046 2.801814 4.976497 3.779221 17 O 3.820830 2.367702 2.896861 3.657922 2.027231 18 S 3.513136 3.011418 2.653746 2.534963 3.579657 19 O 4.672674 3.578256 2.994156 2.963894 4.589613 11 12 13 14 15 11 C 0.000000 12 H 1.080046 0.000000 13 H 1.080933 1.801743 0.000000 14 C 2.998722 4.078061 2.774990 0.000000 15 H 4.078171 5.156781 3.807973 1.080871 0.000000 16 H 2.785184 3.815561 2.187492 1.082365 1.804419 17 O 4.077138 4.779825 4.651296 3.315824 3.614101 18 S 3.589442 3.945759 4.393407 4.121982 4.744550 19 O 3.421273 3.604826 4.090123 4.420307 5.131780 16 17 18 19 16 H 0.000000 17 O 4.204916 0.000000 18 S 4.740838 1.671451 0.000000 19 O 4.761415 2.750063 1.451304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248161 1.1502557 0.9630858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5369914124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000523 0.000096 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279194192411E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 -0.001358741 0.002133865 -0.000093107 2 6 0.001938215 0.001050403 -0.002500991 3 6 0.004546527 0.001418517 -0.005243175 4 6 0.000033548 0.002207035 -0.001147431 5 1 -0.000701145 0.000441788 0.000253815 6 1 -0.000489226 0.000508928 0.000069198 7 6 0.000613849 0.000555469 -0.001057288 8 6 0.001558572 0.000923826 -0.001962215 9 1 0.000331846 0.000172393 -0.000347874 10 1 0.000032675 0.000026564 -0.000086393 11 6 -0.000425892 -0.001045259 0.002584226 12 1 0.000139168 -0.000081523 0.000073436 13 1 -0.000323426 -0.000256083 0.000693899 14 6 -0.001784502 -0.001496523 0.001192410 15 1 -0.000083031 -0.000152069 0.000084335 16 1 -0.000365706 -0.000285041 0.000238792 17 8 -0.000503265 0.000393364 -0.004777154 18 16 0.003030207 -0.004096991 0.014806599 19 8 -0.006189672 -0.002418664 -0.002781082 ------------------------------------------------------------------- Cartesian Forces: Max 0.014806599 RMS 0.002715986 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 = 0.008021838 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65646 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423940 -2.028871 0.623426 2 6 0 -0.721007 -1.286713 -0.657321 3 6 0 0.406719 0.140718 1.250542 4 6 0 0.168323 -1.291879 1.577397 5 1 0 -0.656487 -3.081367 0.686942 6 1 0 0.489414 -1.666212 2.542485 7 6 0 -1.459413 0.018469 -0.388526 8 6 0 -0.811674 0.818593 0.680022 9 1 0 0.881809 0.712965 2.064975 10 1 0 -1.166330 -1.910069 -1.457222 11 6 0 -1.173194 2.062604 1.008395 12 1 0 -0.663341 2.657277 1.752022 13 1 0 -2.000351 2.583090 0.546381 14 6 0 -2.478864 0.425534 -1.146186 15 1 0 -2.892999 -0.158851 -1.955774 16 1 0 -2.973912 1.378990 -1.015324 17 8 0 0.566675 -0.892450 -1.209654 18 16 0 1.551755 0.108276 -0.281473 19 8 0 1.768834 1.499948 -0.638619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509755 0.000000 3 C 2.406321 2.636146 0.000000 4 C 1.343128 2.405181 1.488624 0.000000 5 H 1.079751 2.243209 3.439460 2.162288 0.000000 6 H 2.156043 3.442077 2.222825 1.083799 2.599768 7 C 2.507560 1.523482 2.486753 2.869040 3.377915 8 C 2.874298 2.495801 1.506482 2.493946 3.903053 9 H 3.361652 3.738800 1.102941 2.183161 4.319987 10 H 2.212319 1.107577 3.743287 3.372295 2.495860 11 C 4.177290 3.767892 2.499681 3.657320 5.179841 12 H 4.826077 4.622047 2.780212 4.039553 5.836649 13 H 4.874545 4.249823 3.500715 4.558676 5.823384 14 C 3.657642 2.502167 3.761916 4.168334 4.356578 15 H 4.030571 2.770488 4.610677 4.810275 4.530677 16 H 4.560853 3.508521 4.253955 4.871282 5.306878 17 O 2.373384 1.455555 2.673123 2.843569 3.143972 18 S 3.047886 2.693085 1.912911 2.707345 3.998498 19 O 4.342071 3.736996 2.696627 3.907258 5.350490 6 7 8 9 10 6 H 0.000000 7 C 3.902167 0.000000 8 C 3.366876 1.483765 0.000000 9 H 2.458145 3.461692 2.190237 0.000000 10 H 4.335737 2.224245 3.484134 4.845725 0.000000 11 C 4.361395 2.492347 1.336446 2.675990 4.675622 12 H 4.543813 3.489840 2.133529 2.503154 5.604720 13 H 5.314126 2.782794 2.131727 3.756373 4.989838 14 C 5.176135 1.333803 2.503808 4.657069 2.697133 15 H 5.826422 2.131403 3.497818 5.583517 2.509323 16 H 5.824594 2.130164 2.804196 4.979801 3.778959 17 O 3.831870 2.368345 2.897997 3.660582 2.024881 18 S 3.500302 3.014409 2.648550 2.514019 3.583865 19 O 4.667003 3.560745 2.976924 2.952216 4.573129 11 12 13 14 15 11 C 0.000000 12 H 1.080077 0.000000 13 H 1.080995 1.801852 0.000000 14 C 3.004495 4.083676 2.783667 0.000000 15 H 4.083980 5.162335 3.817831 1.080947 0.000000 16 H 2.793806 3.825043 2.199227 1.082255 1.804425 17 O 4.084022 4.783830 4.663974 3.319098 3.614444 18 S 3.592841 3.941974 4.407663 4.134521 4.757150 19 O 3.418299 3.601396 4.096849 4.410774 5.120468 16 17 18 19 16 H 0.000000 17 O 4.211052 0.000000 18 S 4.757616 1.683258 0.000000 19 O 4.759220 2.737670 1.453075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296190 1.1504076 0.9652792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7074091619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291730058738E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=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 -0.001175693 0.001972744 -0.000344190 2 6 0.001457196 0.001041415 -0.001958268 3 6 0.002224417 0.001173806 -0.002298231 4 6 -0.000434590 0.001769813 -0.000666198 5 1 -0.000441231 0.000348790 0.000124160 6 1 -0.000309597 0.000296097 0.000016554 7 6 0.000558221 0.000629111 -0.001085042 8 6 0.001062901 0.000865702 -0.001507032 9 1 0.000123925 0.000140134 -0.000136002 10 1 0.000082753 0.000052223 -0.000113174 11 6 -0.000557263 -0.000882057 0.002300727 12 1 0.000044725 -0.000112466 0.000148622 13 1 -0.000200535 -0.000181246 0.000538681 14 6 -0.001703663 -0.001296225 0.001174494 15 1 -0.000146113 -0.000154153 0.000132365 16 1 -0.000287966 -0.000226019 0.000200514 17 8 0.000627877 0.000912523 -0.003090482 18 16 0.004315048 -0.003851937 0.009583775 19 8 -0.005240413 -0.002498257 -0.003021272 ------------------------------------------------------------------- Cartesian Forces: Max 0.009583775 RMS 0.001992663 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 = 0.008717780 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95981 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428343 -2.020738 0.621496 2 6 0 -0.715121 -1.281825 -0.664926 3 6 0 0.413416 0.145266 1.244067 4 6 0 0.165411 -1.285343 1.575338 5 1 0 -0.675068 -3.069613 0.690673 6 1 0 0.475996 -1.656101 2.545016 7 6 0 -1.456839 0.021417 -0.392967 8 6 0 -0.807947 0.821772 0.674652 9 1 0 0.885050 0.718681 2.060841 10 1 0 -1.161021 -1.906538 -1.463689 11 6 0 -1.175940 2.059479 1.017876 12 1 0 -0.663151 2.651397 1.761731 13 1 0 -2.011195 2.577855 0.568411 14 6 0 -2.486217 0.420398 -1.141218 15 1 0 -2.901326 -0.166593 -1.948483 16 1 0 -2.988419 1.369315 -1.005405 17 8 0 0.570028 -0.889471 -1.217356 18 16 0 1.558896 0.102224 -0.268778 19 8 0 1.753692 1.492421 -0.649025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510999 0.000000 3 C 2.405770 2.637127 0.000000 4 C 1.342820 2.407101 1.489258 0.000000 5 H 1.079721 2.243979 3.438967 2.161633 0.000000 6 H 2.156552 3.444208 2.222905 1.083605 2.600299 7 C 2.501467 1.523990 2.488589 2.865928 3.367478 8 C 2.868238 2.495637 1.507854 2.489697 3.893686 9 H 3.361716 3.740639 1.103795 2.183965 4.320012 10 H 2.213110 1.107752 3.744422 3.373572 2.496031 11 C 4.167037 3.769415 2.498285 3.646618 5.163867 12 H 4.814989 4.621861 2.776268 4.027304 5.820418 13 H 4.863672 4.254181 3.500392 4.547067 5.804661 14 C 3.647075 2.502239 3.764725 4.161774 4.337772 15 H 4.019738 2.769612 4.612716 4.803519 4.510975 16 H 4.548985 3.508896 4.258040 4.863547 5.285107 17 O 2.378632 1.452835 2.674662 2.849486 3.153389 18 S 3.041163 2.691408 1.898072 2.695906 3.996460 19 O 4.326406 3.713723 2.682343 3.896974 5.339085 6 7 8 9 10 6 H 0.000000 7 C 3.896365 0.000000 8 C 3.359557 1.483725 0.000000 9 H 2.457914 3.462917 2.190523 0.000000 10 H 4.337310 2.225077 3.484371 4.847731 0.000000 11 C 4.343568 2.494610 1.336092 2.670805 4.678427 12 H 4.523906 3.491341 2.133128 2.494351 5.605888 13 H 5.293342 2.786922 2.131413 3.751282 4.996200 14 C 5.164773 1.333674 2.505010 4.659142 2.697178 15 H 5.815193 2.131084 3.498562 5.585252 2.508206 16 H 5.810405 2.130175 2.806573 4.982866 3.778971 17 O 3.840834 2.370132 2.899459 3.664965 2.022779 18 S 3.490246 3.019372 2.647594 2.502242 3.586207 19 O 4.663432 3.540753 2.960387 2.948997 4.551061 11 12 13 14 15 11 C 0.000000 12 H 1.080111 0.000000 13 H 1.080918 1.801845 0.000000 14 C 3.010830 4.089993 2.793403 0.000000 15 H 4.090433 5.168771 3.828719 1.080996 0.000000 16 H 2.802690 3.835055 2.211884 1.082172 1.804438 17 O 4.091574 4.788887 4.676968 3.325988 3.620414 18 S 3.600785 3.944457 4.424385 4.150341 4.773599 19 O 3.418019 3.605010 4.103010 4.400946 5.109806 16 17 18 19 16 H 0.000000 17 O 4.220141 0.000000 18 S 4.777679 1.691484 0.000000 19 O 4.757078 2.719830 1.454367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342119 1.1490085 0.9672259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8377511356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301026028658E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 -0.000864598 0.001597302 -0.000530930 2 6 0.001217797 0.001098850 -0.001507457 3 6 0.000962637 0.000835559 -0.000817074 4 6 -0.000797085 0.001225709 -0.000272852 5 1 -0.000263150 0.000240930 0.000015400 6 1 -0.000239270 0.000154110 0.000011714 7 6 0.000477761 0.000750858 -0.000990176 8 6 0.000603460 0.000788734 -0.000940257 9 1 0.000025075 0.000090357 -0.000036288 10 1 0.000103743 0.000080679 -0.000119714 11 6 -0.000683036 -0.000666991 0.001927462 12 1 -0.000039903 -0.000115985 0.000192548 13 1 -0.000124170 -0.000105846 0.000362776 14 6 -0.001518438 -0.001052707 0.001155936 15 1 -0.000152970 -0.000134795 0.000147894 16 1 -0.000238776 -0.000187802 0.000182605 17 8 0.001328635 0.000829788 -0.001664822 18 16 0.004169857 -0.003035264 0.005987965 19 8 -0.003967571 -0.002393486 -0.003104732 ------------------------------------------------------------------- Cartesian Forces: Max 0.005987965 RMS 0.001483884 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 = 0.008810944 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30356 NET REACTION COORDINATE UP TO THIS POINT = 4.26337 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432540 -2.012677 0.618177 2 6 0 -0.708659 -1.275510 -0.672598 3 6 0 0.417009 0.149267 1.241185 4 6 0 0.160169 -1.279622 1.574262 5 1 0 -0.689564 -3.058903 0.689735 6 1 0 0.461019 -1.649222 2.547319 7 6 0 -1.453752 0.025636 -0.397775 8 6 0 -0.805184 0.825388 0.670560 9 1 0 0.885474 0.723145 2.060001 10 1 0 -1.153702 -1.900394 -1.471937 11 6 0 -1.180155 2.056665 1.028089 12 1 0 -0.667732 2.644356 1.775579 13 1 0 -2.020453 2.574234 0.587437 14 6 0 -2.494600 0.415170 -1.134934 15 1 0 -2.911492 -0.174931 -1.939048 16 1 0 -3.004629 1.358988 -0.993313 17 8 0 0.576505 -0.886751 -1.222353 18 16 0 1.566984 0.096361 -0.258222 19 8 0 1.739551 1.483567 -0.662554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511871 0.000000 3 C 2.404968 2.638120 0.000000 4 C 1.342674 2.408995 1.489506 0.000000 5 H 1.079709 2.244283 3.438161 2.161083 0.000000 6 H 2.156881 3.446109 2.223170 1.083491 2.600319 7 C 2.495947 1.524359 2.490225 2.863105 3.358726 8 C 2.862904 2.495428 1.508810 2.485890 3.886058 9 H 3.361657 3.742055 1.104199 2.184738 4.319984 10 H 2.213878 1.107920 3.745566 3.375047 2.496075 11 C 4.157704 3.770681 2.496901 3.636700 5.150165 12 H 4.804462 4.621752 2.772673 4.015414 5.805747 13 H 4.854087 4.257819 3.499868 4.536644 5.789124 14 C 3.635922 2.502347 3.767508 4.154499 4.319347 15 H 4.007732 2.769052 4.614966 4.795706 4.490519 16 H 4.536592 3.509261 4.261926 4.854962 5.264023 17 O 2.381897 1.450866 2.677273 2.854600 3.158679 18 S 3.035492 2.689291 1.890360 2.688950 3.993284 19 O 4.310681 3.688677 2.674639 3.890117 5.325722 6 7 8 9 10 6 H 0.000000 7 C 3.891667 0.000000 8 C 3.353980 1.483774 0.000000 9 H 2.458813 3.463981 2.190736 0.000000 10 H 4.338758 2.225633 3.484486 4.849307 0.000000 11 C 4.328407 2.496602 1.335842 2.666448 4.680720 12 H 4.506049 3.492706 2.132747 2.486845 5.606896 13 H 5.276023 2.790546 2.131256 3.746917 5.001457 14 C 5.153289 1.333606 2.506435 4.661262 2.696927 15 H 5.803004 2.130905 3.499604 5.587118 2.507039 16 H 5.796216 2.130191 2.809050 4.985973 3.778701 17 O 3.847742 2.373673 2.902344 3.668934 2.020737 18 S 3.484433 3.024784 2.649773 2.496292 3.586399 19 O 4.663935 3.520349 2.947214 2.952964 4.525174 11 12 13 14 15 11 C 0.000000 12 H 1.080139 0.000000 13 H 1.080811 1.801792 0.000000 14 C 3.016776 4.096072 2.802309 0.000000 15 H 4.096517 5.175065 3.838618 1.081026 0.000000 16 H 2.810965 3.844480 2.223555 1.082117 1.804438 17 O 4.100493 4.796295 4.690197 3.336814 3.631318 18 S 3.611670 3.952541 4.441249 4.167340 4.791192 19 O 3.422192 3.617587 4.109703 4.392340 5.100221 16 17 18 19 16 H 0.000000 17 O 4.233241 0.000000 18 S 4.799399 1.696203 0.000000 19 O 4.757328 2.698974 1.455199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384358 1.1464591 0.9686931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9252399062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000662 0.000002 0.000486 Rot= 1.000000 -0.000089 -0.000065 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308130051647E-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=8.71D-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 -0.000631229 0.001165683 -0.000610383 2 6 0.001018730 0.001031479 -0.001165566 3 6 0.000386189 0.000547316 -0.000256587 4 6 -0.000955919 0.000794022 -0.000117651 5 1 -0.000160599 0.000153245 -0.000043544 6 1 -0.000213084 0.000084544 0.000007421 7 6 0.000392417 0.000773213 -0.000804575 8 6 0.000313709 0.000693836 -0.000491053 9 1 -0.000005433 0.000047526 0.000000764 10 1 0.000098088 0.000094483 -0.000111695 11 6 -0.000736729 -0.000483465 0.001559869 12 1 -0.000089884 -0.000102970 0.000187940 13 1 -0.000092987 -0.000059120 0.000231951 14 6 -0.001230516 -0.000808674 0.001133796 15 1 -0.000126104 -0.000102772 0.000139895 16 1 -0.000194156 -0.000164311 0.000174728 17 8 0.001608149 0.000434556 -0.000731006 18 16 0.003305017 -0.001985956 0.003862055 19 8 -0.002685659 -0.002112636 -0.002966360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862055 RMS 0.001112227 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 = 0.009952774 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56743 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436753 -2.005369 0.613656 2 6 0 -0.701834 -1.268391 -0.680336 3 6 0 0.418708 0.152677 1.240021 4 6 0 0.152998 -1.274830 1.573400 5 1 0 -0.701453 -3.049668 0.685218 6 1 0 0.443844 -1.644318 2.549442 7 6 0 -1.450175 0.030711 -0.402413 8 6 0 -0.803250 0.829345 0.667883 9 1 0 0.884649 0.725947 2.060928 10 1 0 -1.145552 -1.892126 -1.481522 11 6 0 -1.185818 2.054171 1.038672 12 1 0 -0.676367 2.637118 1.791892 13 1 0 -2.029285 2.571343 0.603810 14 6 0 -2.503306 0.410159 -1.127219 15 1 0 -2.922038 -0.182819 -1.928281 16 1 0 -3.021961 1.348126 -0.978474 17 8 0 0.585489 -0.885527 -1.224829 18 16 0 1.574861 0.091576 -0.249152 19 8 0 1.727839 1.474017 -0.678709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512554 0.000000 3 C 2.404436 2.638716 0.000000 4 C 1.342611 2.410416 1.489805 0.000000 5 H 1.079697 2.244478 3.437671 2.160788 0.000000 6 H 2.157100 3.447516 2.223602 1.083407 2.600393 7 C 2.490992 1.524770 2.491021 2.859796 3.351456 8 C 2.858823 2.495692 1.509438 2.482322 3.880387 9 H 3.361664 3.742838 1.104367 2.185430 4.320134 10 H 2.214721 1.108074 3.746322 3.376364 2.496375 11 C 4.149892 3.772088 2.496142 3.627755 5.138940 12 H 4.795659 4.622290 2.770595 4.004862 5.793522 13 H 4.845880 4.260835 3.499626 4.527197 5.776290 14 C 3.624371 2.502506 3.769388 4.145899 4.301396 15 H 3.994969 2.768599 4.616415 4.786450 4.469921 16 H 4.523727 3.509706 4.264859 4.844824 5.243397 17 O 2.383076 1.449227 2.679771 2.858092 3.160380 18 S 3.031205 2.686777 1.886282 2.685229 3.990246 19 O 4.296719 3.663894 2.672319 3.886937 5.312766 6 7 8 9 10 6 H 0.000000 7 C 3.886705 0.000000 8 C 3.348808 1.483867 0.000000 9 H 2.459900 3.464506 2.190951 0.000000 10 H 4.340076 2.225887 3.484755 4.850254 0.000000 11 C 4.314747 2.498199 1.335680 2.663835 4.682548 12 H 4.489928 3.493868 2.132496 2.482283 5.607979 13 H 5.260575 2.793325 2.131156 3.744288 5.005212 14 C 5.140468 1.333570 2.507648 4.662857 2.696209 15 H 5.789227 2.130787 3.500544 5.588426 2.505439 16 H 5.780373 2.130244 2.811103 4.988654 3.777989 17 O 3.852395 2.379032 2.907189 3.671858 2.018820 18 S 3.482047 3.029528 2.653426 2.493047 3.585311 19 O 4.668363 3.501320 2.938592 2.962463 4.497977 11 12 13 14 15 11 C 0.000000 12 H 1.080143 0.000000 13 H 1.080745 1.801736 0.000000 14 C 3.021528 4.101007 2.809248 0.000000 15 H 4.101389 5.180229 3.846284 1.081046 0.000000 16 H 2.817587 3.852043 2.232775 1.082086 1.804415 17 O 4.111301 4.806446 4.704351 3.350968 3.645737 18 S 3.623758 3.964048 4.457203 4.183771 4.808001 19 O 3.431526 3.638252 4.118854 4.385834 5.091944 16 17 18 19 16 H 0.000000 17 O 4.250129 0.000000 18 S 4.820955 1.698686 0.000000 19 O 4.760914 2.677809 1.455701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423188 1.1432375 0.9695692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9746944123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000715 -0.000020 0.000493 Rot= 1.000000 -0.000126 -0.000055 -0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313610018827E-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 -0.000508015 0.000803205 -0.000584232 2 6 0.000806295 0.000845935 -0.000901549 3 6 0.000131156 0.000361012 -0.000075021 4 6 -0.000922351 0.000506454 -0.000113570 5 1 -0.000107724 0.000098357 -0.000060523 6 1 -0.000183996 0.000052400 -0.000004818 7 6 0.000302958 0.000680567 -0.000609187 8 6 0.000147376 0.000582568 -0.000217668 9 1 -0.000012795 0.000020428 0.000013005 10 1 0.000081330 0.000090890 -0.000095890 11 6 -0.000712759 -0.000363672 0.001227742 12 1 -0.000105230 -0.000086261 0.000153598 13 1 -0.000078324 -0.000039687 0.000154665 14 6 -0.000907425 -0.000590618 0.001063584 15 1 -0.000094159 -0.000069883 0.000120239 16 1 -0.000142362 -0.000144741 0.000162760 17 8 0.001551216 0.000037904 -0.000200954 18 16 0.002373681 -0.001051192 0.002573705 19 8 -0.001618874 -0.001733666 -0.002605887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605887 RMS 0.000826814 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 = 0.012713082 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87181 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441459 -1.998894 0.608346 2 6 0 -0.694987 -1.261124 -0.688153 3 6 0 0.419297 0.155739 1.239505 4 6 0 0.144606 -1.270742 1.572123 5 1 0 -0.712530 -3.041606 0.678769 6 1 0 0.425347 -1.640512 2.550934 7 6 0 -1.446237 0.036096 -0.406696 8 6 0 -0.801975 0.833466 0.666294 9 1 0 0.883190 0.727377 2.062790 10 1 0 -1.137274 -1.882593 -1.492065 11 6 0 -1.192807 2.051732 1.049512 12 1 0 -0.687867 2.629958 1.809345 13 1 0 -2.038749 2.568298 0.618828 14 6 0 -2.511871 0.405515 -1.118224 15 1 0 -2.932492 -0.189661 -1.916674 16 1 0 -3.039421 1.337099 -0.960984 17 8 0 0.596148 -0.886246 -1.225231 18 16 0 1.582136 0.088216 -0.241103 19 8 0 1.719156 1.464288 -0.696696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513106 0.000000 3 C 2.404519 2.639128 0.000000 4 C 1.342589 2.411194 1.490281 0.000000 5 H 1.079670 2.244750 3.437801 2.160723 0.000000 6 H 2.157183 3.448299 2.224051 1.083336 2.600544 7 C 2.486177 1.525245 2.490885 2.855579 3.344968 8 C 2.855800 2.496654 1.509765 2.478756 3.876124 9 H 3.361942 3.743322 1.104429 2.186032 4.320540 10 H 2.215719 1.108204 3.746890 3.377399 2.497247 11 C 4.143274 3.773899 2.495950 3.619479 5.129348 12 H 4.788465 4.623642 2.769890 3.995591 5.783204 13 H 4.838459 4.263609 3.499667 4.518189 5.764848 14 C 3.612317 2.502741 3.770016 4.135779 4.283626 15 H 3.981746 2.768344 4.616845 4.775874 4.449511 16 H 4.510106 3.510209 4.266204 4.832752 5.222669 17 O 2.382566 1.447763 2.681778 2.859531 3.159657 18 S 3.028619 2.684374 1.883867 2.683478 3.988414 19 O 4.285444 3.640883 2.674099 3.886790 5.301706 6 7 8 9 10 6 H 0.000000 7 C 3.880904 0.000000 8 C 3.343464 1.483974 0.000000 9 H 2.460651 3.464456 2.191172 0.000000 10 H 4.341224 2.225949 3.485386 4.850898 0.000000 11 C 4.301785 2.499511 1.335581 2.662783 4.684187 12 H 4.475055 3.494865 2.132363 2.480378 5.609313 13 H 5.245844 2.795499 2.131080 3.743226 5.007889 14 C 5.126031 1.333536 2.508265 4.663569 2.695312 15 H 5.774043 2.130717 3.501088 5.588964 2.503821 16 H 5.762322 2.130277 2.812089 4.990175 3.777119 17 O 3.854545 2.385802 2.913764 3.673860 2.017092 18 S 3.481686 3.033345 2.657584 2.490979 3.583879 19 O 4.675556 3.484759 2.934583 2.976010 4.471400 11 12 13 14 15 11 C 0.000000 12 H 1.080119 0.000000 13 H 1.080715 1.801669 0.000000 14 C 3.024738 4.104363 2.814041 0.000000 15 H 4.104705 5.183803 3.851478 1.081054 0.000000 16 H 2.821839 3.856943 2.238973 1.082074 1.804376 17 O 4.123897 4.818821 4.719863 3.367474 3.662599 18 S 3.636123 3.977148 4.472258 4.198918 4.823549 19 O 3.445847 3.665077 4.131741 4.381812 5.085443 16 17 18 19 16 H 0.000000 17 O 4.269714 0.000000 18 S 4.841150 1.700075 0.000000 19 O 4.767608 2.658102 1.455992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459833 1.1396042 0.9698274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9919416176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317758700209E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 -0.000433451 0.000539138 -0.000479974 2 6 0.000589359 0.000622119 -0.000667365 3 6 0.000026963 0.000244274 -0.000032870 4 6 -0.000757416 0.000325374 -0.000136339 5 1 -0.000079350 0.000066535 -0.000053928 6 1 -0.000143210 0.000035913 -0.000016116 7 6 0.000197463 0.000534780 -0.000449246 8 6 0.000048441 0.000460773 -0.000078015 9 1 -0.000013083 0.000006642 0.000013201 10 1 0.000063293 0.000076233 -0.000074547 11 6 -0.000626812 -0.000303023 0.000927800 12 1 -0.000098003 -0.000071657 0.000112195 13 1 -0.000065831 -0.000033538 0.000108235 14 6 -0.000611931 -0.000407856 0.000911318 15 1 -0.000067105 -0.000042921 0.000095756 16 1 -0.000089490 -0.000123363 0.000138278 17 8 0.001284329 -0.000199417 0.000071039 18 16 0.001617651 -0.000396028 0.001678716 19 8 -0.000841819 -0.001333978 -0.002068139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068139 RMS 0.000597038 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 = 0.017046566 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30462 NET REACTION COORDINATE UP TO THIS POINT = 5.17643 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447002 -1.992970 0.602759 2 6 0 -0.688407 -1.254041 -0.695926 3 6 0 0.419329 0.158703 1.238992 4 6 0 0.135689 -1.267018 1.570238 5 1 0 -0.724139 -3.034127 0.671805 6 1 0 0.406691 -1.637169 2.551577 7 6 0 -1.442189 0.041480 -0.410735 8 6 0 -0.801246 0.837554 0.665353 9 1 0 0.881436 0.728031 2.064903 10 1 0 -1.129120 -1.872522 -1.503134 11 6 0 -1.201116 2.048923 1.060721 12 1 0 -0.701533 2.622549 1.827493 13 1 0 -2.049566 2.564396 0.633699 14 6 0 -2.520175 0.401264 -1.108383 15 1 0 -2.942914 -0.195394 -1.904599 16 1 0 -3.056351 1.326246 -0.941612 17 8 0 0.607717 -0.888707 -1.223958 18 16 0 1.588905 0.086165 -0.233933 19 8 0 1.713596 1.454664 -0.715637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513564 0.000000 3 C 2.405206 2.639476 0.000000 4 C 1.342591 2.411390 1.490924 0.000000 5 H 1.079621 2.245144 3.438515 2.160824 0.000000 6 H 2.157145 3.448521 2.224453 1.083272 2.600733 7 C 2.481241 1.525744 2.490098 2.850635 3.338690 8 C 2.853292 2.498115 1.509869 2.475053 3.872454 9 H 3.362508 3.743687 1.104448 2.186562 4.321160 10 H 2.216885 1.108301 3.747375 3.378164 2.498739 11 C 4.137067 3.776010 2.496108 3.611388 5.120172 12 H 4.782027 4.625556 2.770055 3.986960 5.773570 13 H 4.831021 4.266277 3.499883 4.509122 5.753406 14 C 3.599780 2.503104 3.769574 4.124535 4.265763 15 H 3.968338 2.768470 4.616517 4.764522 4.429360 16 H 4.495663 3.510755 4.265975 4.819080 5.201460 17 O 2.380909 1.446453 2.683036 2.858927 3.157624 18 S 3.027833 2.682488 1.882201 2.682904 3.988328 19 O 4.276977 3.620372 2.678660 3.888775 5.293089 6 7 8 9 10 6 H 0.000000 7 C 3.874469 0.000000 8 C 3.337844 1.484084 0.000000 9 H 2.460976 3.464010 2.191382 0.000000 10 H 4.342210 2.225927 3.486308 4.851401 0.000000 11 C 4.288936 2.500625 1.335525 2.662735 4.685752 12 H 4.460678 3.495733 2.132304 2.480192 5.610844 13 H 5.231119 2.797294 2.131030 3.743174 5.009942 14 C 5.110485 1.333496 2.508227 4.663419 2.694618 15 H 5.758131 2.130708 3.501197 5.588856 2.502755 16 H 5.742548 2.130252 2.811877 4.990306 3.776459 17 O 3.854253 2.393469 2.921412 3.674965 2.015548 18 S 3.482323 3.036574 2.661978 2.489408 3.582594 19 O 4.684241 3.471171 2.934688 2.991970 4.446499 11 12 13 14 15 11 C 0.000000 12 H 1.080078 0.000000 13 H 1.080707 1.801588 0.000000 14 C 3.026501 4.106207 2.816995 0.000000 15 H 4.106574 5.185856 3.854539 1.081050 0.000000 16 H 2.823738 3.859211 2.242373 1.082076 1.804329 17 O 4.137790 4.832640 4.736662 3.385424 3.681160 18 S 3.648667 3.991094 4.486968 4.212896 4.838159 19 O 3.464699 3.696528 4.148928 4.380493 5.081280 16 17 18 19 16 H 0.000000 17 O 4.290820 0.000000 18 S 4.859734 1.700957 0.000000 19 O 4.777024 2.640595 1.456151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496223 1.1355829 0.9694920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9825226681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320726995138E-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=3.60D-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 -0.000347683 0.000351698 -0.000333044 2 6 0.000384189 0.000408955 -0.000441526 3 6 -0.000001720 0.000163909 -0.000038015 4 6 -0.000526965 0.000212264 -0.000127251 5 1 -0.000058196 0.000047090 -0.000037638 6 1 -0.000097092 0.000026713 -0.000020979 7 6 0.000079747 0.000383443 -0.000324676 8 6 -0.000012073 0.000344791 -0.000015086 9 1 -0.000009761 0.000001891 0.000007093 10 1 0.000046061 0.000056253 -0.000049234 11 6 -0.000494454 -0.000276021 0.000651795 12 1 -0.000079175 -0.000060133 0.000072068 13 1 -0.000051049 -0.000031817 0.000075548 14 6 -0.000357598 -0.000261588 0.000682497 15 1 -0.000043307 -0.000023717 0.000068935 16 1 -0.000042160 -0.000099818 0.000101123 17 8 0.000902072 -0.000261251 0.000172178 18 16 0.001039471 -0.000031061 0.000977321 19 8 -0.000330306 -0.000951600 -0.001421111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421111 RMS 0.000399115 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 = 0.024208523 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48121 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453456 -1.987124 0.597459 2 6 0 -0.682330 -1.247228 -0.703406 3 6 0 0.419265 0.161898 1.237972 4 6 0 0.126824 -1.263146 1.567890 5 1 0 -0.736970 -3.026560 0.665500 6 1 0 0.388782 -1.633500 2.551537 7 6 0 -1.438320 0.046794 -0.414735 8 6 0 -0.801058 0.841491 0.664703 9 1 0 0.879809 0.728754 2.066461 10 1 0 -1.121258 -1.862491 -1.514127 11 6 0 -1.211166 2.045161 1.072804 12 1 0 -0.717518 2.614184 1.846753 13 1 0 -2.062744 2.558794 0.649803 14 6 0 -2.528203 0.397363 -1.098379 15 1 0 -2.953268 -0.200324 -1.892565 16 1 0 -3.072447 1.315775 -0.921661 17 8 0 0.619454 -0.892420 -1.221458 18 16 0 1.595438 0.084990 -0.227763 19 8 0 1.711348 1.445199 -0.734685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513962 0.000000 3 C 2.406282 2.639715 0.000000 4 C 1.342612 2.411177 1.491682 0.000000 5 H 1.079554 2.245643 3.439602 2.161036 0.000000 6 H 2.157043 3.448354 2.224822 1.083210 2.600975 7 C 2.476149 1.526219 2.489038 2.845421 3.332312 8 C 2.850686 2.499713 1.509858 2.471074 3.868582 9 H 3.363266 3.743922 1.104455 2.187058 4.321927 10 H 2.218173 1.108366 3.747721 3.378721 2.500701 11 C 4.130302 3.778150 2.496450 3.602807 5.110099 12 H 4.775196 4.627640 2.770667 3.977985 5.763135 13 H 4.822646 4.268785 3.500203 4.499369 5.740566 14 C 3.586951 2.503584 3.768494 4.112840 4.247709 15 H 3.954988 2.768982 4.615782 4.753032 4.409453 16 H 4.480623 3.511307 4.264680 4.804585 5.179710 17 O 2.378650 1.445306 2.683367 2.856674 3.155162 18 S 3.028633 2.681282 1.880872 2.683034 3.989961 19 O 4.271045 3.602754 2.684719 3.892005 5.286909 6 7 8 9 10 6 H 0.000000 7 C 3.867875 0.000000 8 C 3.331883 1.484194 0.000000 9 H 2.461026 3.463398 2.191563 0.000000 10 H 4.343073 2.225884 3.487313 4.851746 0.000000 11 C 4.275398 2.501568 1.335499 2.663167 4.687221 12 H 4.445609 3.496480 2.132290 2.480841 5.612410 13 H 5.215544 2.798802 2.131010 3.743606 5.011662 14 C 5.094615 1.333460 2.507736 4.662680 2.694305 15 H 5.742241 2.130755 3.501001 5.588341 2.502453 16 H 5.722013 2.130178 2.810820 4.989369 3.776179 17 O 3.852000 2.401533 2.929489 3.675106 2.014143 18 S 3.483351 3.039754 2.666831 2.487975 3.581600 19 O 4.693274 3.460970 2.938526 3.008516 4.424026 11 12 13 14 15 11 C 0.000000 12 H 1.080033 0.000000 13 H 1.080710 1.801497 0.000000 14 C 3.027188 4.106907 2.818613 0.000000 15 H 4.107376 5.186765 3.856087 1.081037 0.000000 16 H 2.823874 3.859492 2.243680 1.082086 1.804276 17 O 4.152613 4.847441 4.754649 3.403886 3.700503 18 S 3.662072 4.006271 4.502458 4.226106 4.852185 19 O 3.488274 3.732256 4.171411 4.382240 5.080066 16 17 18 19 16 H 0.000000 17 O 4.312324 0.000000 18 S 4.877036 1.701560 0.000000 19 O 4.789197 2.625575 1.456219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534569 1.1309832 0.9686060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9491481758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000854 -0.000051 0.000538 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322592396464E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 -0.000219155 0.000206977 -0.000174662 2 6 0.000200786 0.000217254 -0.000224418 3 6 0.000000780 0.000103855 -0.000046754 4 6 -0.000278631 0.000136550 -0.000079836 5 1 -0.000034635 0.000033150 -0.000019605 6 1 -0.000052008 0.000021078 -0.000019666 7 6 -0.000032142 0.000241951 -0.000215009 8 6 -0.000053591 0.000254571 0.000019321 9 1 -0.000004460 0.000002437 -0.000000482 10 1 0.000028679 0.000033832 -0.000022408 11 6 -0.000323669 -0.000257948 0.000387071 12 1 -0.000054530 -0.000050549 0.000033132 13 1 -0.000031640 -0.000031151 0.000048188 14 6 -0.000130888 -0.000142933 0.000404900 15 1 -0.000019761 -0.000010611 0.000040565 16 1 -0.000002202 -0.000074317 0.000055768 17 8 0.000469138 -0.000193627 0.000147478 18 16 0.000565232 0.000105565 0.000408470 19 8 -0.000027304 -0.000596083 -0.000742052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742052 RMS 0.000221054 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 = 0.039998879 at pt 73 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78589 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460093 -1.980664 0.593669 2 6 0 -0.677352 -1.240938 -0.709709 3 6 0 0.419618 0.166257 1.235725 4 6 0 0.119173 -1.257945 1.565685 5 1 0 -0.750157 -3.018205 0.661875 6 1 0 0.373481 -1.627681 2.551491 7 6 0 -1.435110 0.052006 -0.418771 8 6 0 -0.801958 0.845153 0.664367 9 1 0 0.879219 0.731510 2.065852 10 1 0 -1.114656 -1.853742 -1.523219 11 6 0 -1.225066 2.039106 1.087525 12 1 0 -0.738114 2.603382 1.869097 13 1 0 -2.081615 2.549229 0.670307 14 6 0 -2.535108 0.394285 -1.090213 15 1 0 -2.962048 -0.204291 -1.882701 16 1 0 -3.086287 1.306820 -0.904782 17 8 0 0.629693 -0.896554 -1.218744 18 16 0 1.601795 0.083785 -0.223385 19 8 0 1.714327 1.435679 -0.752672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514328 0.000000 3 C 2.407363 2.639744 0.000000 4 C 1.342642 2.410842 1.492478 0.000000 5 H 1.079481 2.246157 3.440708 2.161278 0.000000 6 H 2.156967 3.448078 2.225215 1.083139 2.601300 7 C 2.471324 1.526613 2.488056 2.840745 3.326132 8 C 2.847300 2.501077 1.509833 2.466552 3.863706 9 H 3.364070 3.743955 1.104471 2.187640 4.322774 10 H 2.219409 1.108405 3.747821 3.379147 2.502692 11 C 4.121606 3.780044 2.496901 3.592515 5.097363 12 H 4.766288 4.629550 2.771477 3.966970 5.749763 13 H 4.811979 4.271038 3.500632 4.487733 5.724437 14 C 3.575127 2.503996 3.767279 4.102301 4.230952 15 H 3.943056 2.769546 4.614927 4.742940 4.391520 16 H 4.466520 3.511707 4.263100 4.791263 5.159240 17 O 2.376503 1.444328 2.682930 2.853818 3.153112 18 S 3.030001 2.680655 1.879719 2.683128 3.992205 19 O 4.267568 3.589742 2.690990 3.895498 5.283153 6 7 8 9 10 6 H 0.000000 7 C 3.861969 0.000000 8 C 3.325327 1.484302 0.000000 9 H 2.461179 3.462830 2.191673 0.000000 10 H 4.343836 2.225842 3.488173 4.851855 0.000000 11 C 4.259563 2.502321 1.335517 2.663635 4.688544 12 H 4.427551 3.497093 2.132327 2.481610 5.613871 13 H 5.197397 2.800032 2.131064 3.744088 5.013255 14 C 5.080378 1.333412 2.507119 4.661770 2.694218 15 H 5.728338 2.130803 3.500698 5.587677 2.502554 16 H 5.703254 2.130058 2.809542 4.988074 3.776102 17 O 3.849008 2.408970 2.937564 3.674429 2.012875 18 S 3.483935 3.043349 2.673165 2.486416 3.580878 19 O 4.701014 3.456153 2.947611 3.022803 4.406493 11 12 13 14 15 11 C 0.000000 12 H 1.079993 0.000000 13 H 1.080728 1.801396 0.000000 14 C 3.027241 4.106923 2.819374 0.000000 15 H 4.107576 5.186994 3.856797 1.081022 0.000000 16 H 2.823061 3.858678 2.243624 1.082082 1.804222 17 O 4.168587 4.863663 4.774215 3.420345 3.717617 18 S 3.678710 4.025174 4.521572 4.238133 4.864667 19 O 3.520012 3.775139 4.204051 4.388181 5.082810 16 17 18 19 16 H 0.000000 17 O 4.331505 0.000000 18 S 4.892671 1.701995 0.000000 19 O 4.804752 2.613994 1.456168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576222 1.1251567 0.9672362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8825370929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\exo\TS_IRC_pm6.chk" B after Tr= -0.000900 -0.000048 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323431172199E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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 -0.000051501 0.000073071 -0.000034689 2 6 0.000048866 0.000050585 -0.000033132 3 6 0.000000998 0.000053411 -0.000031146 4 6 -0.000049085 0.000064800 -0.000012744 5 1 -0.000006570 0.000019032 -0.000004808 6 1 -0.000012050 0.000014224 -0.000013276 7 6 -0.000091952 0.000109300 -0.000090504 8 6 -0.000095537 0.000227435 0.000067082 9 1 0.000000418 0.000004385 -0.000004246 10 1 0.000009855 0.000010467 0.000000130 11 6 -0.000102852 -0.000251572 0.000107686 12 1 -0.000025995 -0.000043737 -0.000007650 13 1 0.000000079 -0.000034349 0.000021542 14 6 0.000052004 -0.000031913 0.000110600 15 1 0.000001688 -0.000000280 0.000010915 16 1 0.000023656 -0.000040463 0.000010143 17 8 0.000065342 -0.000058449 0.000045423 18 16 0.000145119 0.000099346 0.000004791 19 8 0.000087515 -0.000265294 -0.000146117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265294 RMS 0.000080481 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 = 0.104159793 at pt 149 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30108 NET REACTION COORDINATE UP TO THIS POINT = 6.08697 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001278 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 -6.08697 2 -0.04179 -5.78589 3 -0.04161 -5.48121 4 -0.04131 -5.17643 5 -0.04090 -4.87181 6 -0.04035 -4.56743 7 -0.03964 -4.26337 8 -0.03871 -3.95981 9 -0.03745 -3.65646 10 -0.03574 -3.35262 11 -0.03346 -3.04847 12 -0.03054 -2.74437 13 -0.02692 -2.44006 14 -0.02262 -2.13535 15 -0.01785 -1.83041 16 -0.01299 -1.52537 17 -0.00847 -1.22029 18 -0.00470 -0.91520 19 -0.00199 -0.61012 20 -0.00046 -0.30508 21 0.00000 0.00000 22 -0.00036 0.30501 23 -0.00126 0.61000 24 -0.00246 0.91503 25 -0.00380 1.22007 26 -0.00518 1.52513 27 -0.00653 1.83021 28 -0.00783 2.13531 29 -0.00906 2.44041 30 -0.01020 2.74552 31 -0.01126 3.05064 32 -0.01224 3.35576 33 -0.01314 3.66088 34 -0.01396 3.96599 35 -0.01471 4.27110 36 -0.01540 4.57620 37 -0.01602 4.88130 38 -0.01659 5.18639 39 -0.01712 5.49147 40 -0.01759 5.79655 41 -0.01803 6.10164 42 -0.01843 6.40673 43 -0.01880 6.71182 44 -0.01913 7.01692 45 -0.01944 7.32203 46 -0.01972 7.62714 47 -0.01998 7.93225 48 -0.02022 8.23737 49 -0.02044 8.54248 50 -0.02064 8.84759 51 -0.02083 9.15270 52 -0.02100 9.45781 53 -0.02116 9.76292 54 -0.02131 10.06802 55 -0.02144 10.37313 56 -0.02157 10.67823 57 -0.02169 10.98334 58 -0.02180 11.28844 59 -0.02191 11.59355 60 -0.02200 11.89866 61 -0.02209 12.20376 62 -0.02218 12.50887 63 -0.02226 12.81397 64 -0.02233 13.11908 65 -0.02240 13.42418 66 -0.02246 13.72929 67 -0.02252 14.03439 68 -0.02258 14.33949 69 -0.02263 14.64460 70 -0.02268 14.94970 -------------------------------------------------------------------------- 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 -0.460093 -1.980664 0.593669 2 6 0 -0.677352 -1.240938 -0.709709 3 6 0 0.419618 0.166257 1.235725 4 6 0 0.119173 -1.257945 1.565685 5 1 0 -0.750157 -3.018205 0.661875 6 1 0 0.373481 -1.627681 2.551491 7 6 0 -1.435110 0.052006 -0.418771 8 6 0 -0.801958 0.845153 0.664367 9 1 0 0.879219 0.731510 2.065852 10 1 0 -1.114656 -1.853742 -1.523219 11 6 0 -1.225066 2.039106 1.087525 12 1 0 -0.738114 2.603382 1.869097 13 1 0 -2.081615 2.549229 0.670307 14 6 0 -2.535108 0.394285 -1.090213 15 1 0 -2.962048 -0.204291 -1.882701 16 1 0 -3.086287 1.306820 -0.904782 17 8 0 0.629693 -0.896554 -1.218744 18 16 0 1.601795 0.083785 -0.223385 19 8 0 1.714327 1.435679 -0.752672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514328 0.000000 3 C 2.407363 2.639744 0.000000 4 C 1.342642 2.410842 1.492478 0.000000 5 H 1.079481 2.246157 3.440708 2.161278 0.000000 6 H 2.156967 3.448078 2.225215 1.083139 2.601300 7 C 2.471324 1.526613 2.488056 2.840745 3.326132 8 C 2.847300 2.501077 1.509833 2.466552 3.863706 9 H 3.364070 3.743955 1.104471 2.187640 4.322774 10 H 2.219409 1.108405 3.747821 3.379147 2.502692 11 C 4.121606 3.780044 2.496901 3.592515 5.097363 12 H 4.766288 4.629550 2.771477 3.966970 5.749763 13 H 4.811979 4.271038 3.500632 4.487733 5.724437 14 C 3.575127 2.503996 3.767279 4.102301 4.230952 15 H 3.943056 2.769546 4.614927 4.742940 4.391520 16 H 4.466520 3.511707 4.263100 4.791263 5.159240 17 O 2.376503 1.444328 2.682930 2.853818 3.153112 18 S 3.030001 2.680655 1.879719 2.683128 3.992205 19 O 4.267568 3.589742 2.690990 3.895498 5.283153 6 7 8 9 10 6 H 0.000000 7 C 3.861969 0.000000 8 C 3.325327 1.484302 0.000000 9 H 2.461179 3.462830 2.191673 0.000000 10 H 4.343836 2.225842 3.488173 4.851855 0.000000 11 C 4.259563 2.502321 1.335517 2.663635 4.688544 12 H 4.427551 3.497093 2.132327 2.481610 5.613871 13 H 5.197397 2.800032 2.131064 3.744088 5.013255 14 C 5.080378 1.333412 2.507119 4.661770 2.694218 15 H 5.728338 2.130803 3.500698 5.587677 2.502554 16 H 5.703254 2.130058 2.809542 4.988074 3.776102 17 O 3.849008 2.408970 2.937564 3.674429 2.012875 18 S 3.483935 3.043349 2.673165 2.486416 3.580878 19 O 4.701014 3.456153 2.947611 3.022803 4.406493 11 12 13 14 15 11 C 0.000000 12 H 1.079993 0.000000 13 H 1.080728 1.801396 0.000000 14 C 3.027241 4.106923 2.819374 0.000000 15 H 4.107576 5.186994 3.856797 1.081022 0.000000 16 H 2.823061 3.858678 2.243624 1.082082 1.804222 17 O 4.168587 4.863663 4.774215 3.420345 3.717617 18 S 3.678710 4.025174 4.521572 4.238133 4.864667 19 O 3.520012 3.775139 4.204051 4.388181 5.082810 16 17 18 19 16 H 0.000000 17 O 4.331505 0.000000 18 S 4.892671 1.701995 0.000000 19 O 4.804752 2.613994 1.456168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576222 1.1251567 0.9672362 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86564 -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 -0.98365 1 1 C 1S 0.17454 -0.27817 0.00421 0.27862 -0.29860 2 1PX 0.02940 -0.02534 0.01370 0.07385 0.02046 3 1PY 0.08734 -0.09990 -0.01642 0.05700 -0.02776 4 1PZ -0.01294 0.02252 -0.06272 0.13592 0.02169 5 2 C 1S 0.22306 -0.33490 0.13694 -0.14068 -0.26819 6 1PX 0.07198 -0.05148 0.18665 0.01751 0.13718 7 1PY 0.06150 -0.03602 -0.01637 -0.10769 0.03671 8 1PZ 0.04765 -0.05247 -0.07965 0.12197 -0.06965 9 3 C 1S 0.28140 -0.14103 -0.20694 0.26595 0.20108 10 1PX -0.00671 0.08515 0.08487 0.00796 -0.03491 11 1PY -0.02495 0.07440 -0.04823 -0.12072 0.10119 12 1PZ -0.09774 -0.00042 -0.00625 0.03994 -0.01328 13 4 C 1S 0.19181 -0.24153 -0.09590 0.42687 -0.11566 14 1PX -0.00755 0.03722 0.01194 -0.01250 0.05849 15 1PY 0.04697 -0.00675 -0.05353 0.00244 0.11346 16 1PZ -0.08152 0.09094 -0.00663 -0.06168 0.06228 17 5 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12674 18 6 H 1S 0.04954 -0.06917 -0.03800 0.16714 -0.03782 19 7 C 1S 0.17640 -0.24558 -0.24823 -0.37129 -0.21097 20 1PX 0.07221 -0.04679 0.05384 0.10253 0.08247 21 1PY -0.02127 0.04851 -0.10305 -0.04750 0.11921 22 1PZ 0.03065 -0.01586 -0.06193 0.08778 0.11283 23 8 C 1S 0.20811 -0.17408 -0.39796 -0.10848 0.30671 24 1PX 0.05707 0.00959 0.03559 0.12674 0.03867 25 1PY -0.05953 0.06299 -0.04832 -0.05783 0.13875 26 1PZ -0.01904 0.02160 -0.01530 0.09778 0.10471 27 9 H 1S 0.08823 -0.03145 -0.09492 0.10493 0.10553 28 10 H 1S 0.05763 -0.11253 0.05399 -0.08255 -0.13249 29 11 C 1S 0.06570 -0.06145 -0.30824 -0.13084 0.34951 30 1PX 0.02371 -0.00669 -0.03339 0.02048 0.05713 31 1PY -0.04430 0.04102 0.11313 0.03330 -0.08803 32 1PZ -0.01493 0.01468 0.04231 0.04567 -0.01291 33 12 H 1S 0.02311 -0.01704 -0.10988 -0.03151 0.14801 34 13 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 35 14 C 1S 0.04764 -0.10522 -0.19956 -0.38181 -0.23703 36 1PX 0.03543 -0.05377 -0.05805 -0.10349 -0.05517 37 1PY -0.01054 0.02411 -0.00549 0.02694 0.06227 38 1PZ 0.01877 -0.03005 -0.06085 -0.05851 -0.01254 39 15 H 1S 0.01486 -0.03807 -0.05941 -0.14491 -0.11210 40 16 H 1S 0.01416 -0.03205 -0.08986 -0.14786 -0.06663 41 17 O 1S 0.30020 -0.21735 0.60764 -0.26347 0.34156 42 1PX -0.02978 0.13638 -0.06789 0.07483 0.08352 43 1PY 0.07599 0.05543 0.00758 -0.01338 0.05796 44 1PZ 0.12992 -0.07162 0.09980 -0.00235 0.04073 45 18 S 1S 0.52364 0.27504 0.07016 0.03552 0.07389 46 1PX -0.14594 0.07308 -0.05911 -0.00699 -0.10339 47 1PY 0.14697 0.26461 -0.11380 -0.00932 -0.13393 48 1PZ -0.05747 -0.10071 -0.10509 0.10327 0.01278 49 1D 0 -0.01491 -0.01652 -0.00268 0.00807 0.01246 50 1D+1 -0.00672 -0.00136 0.01885 -0.01451 0.00629 51 1D-1 -0.02276 -0.03451 0.01376 -0.00207 0.03077 52 1D+2 -0.03471 -0.05254 0.00171 0.00510 0.02154 53 1D-2 0.02228 0.00612 0.01639 -0.00256 0.00420 54 19 O 1S 0.39600 0.50358 -0.05790 -0.05224 -0.24435 55 1PX -0.04683 -0.01212 -0.00383 0.00165 -0.01695 56 1PY -0.21416 -0.20609 -0.00223 0.01266 0.04235 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 -0.86564 -0.79889 -0.78177 -0.71125 1 1 C 1S 0.24430 0.25829 0.20502 0.09708 0.25348 2 1PX -0.04883 0.08505 -0.04251 -0.04655 -0.06383 3 1PY -0.02930 -0.05342 -0.03454 -0.07019 -0.16354 4 1PZ -0.11688 0.22119 -0.02378 -0.17787 -0.08643 5 2 C 1S 0.29188 -0.27859 -0.07672 0.18796 -0.12187 6 1PX 0.03992 0.07785 -0.09429 -0.04821 0.12510 7 1PY -0.11831 -0.06821 0.01731 -0.18910 -0.20845 8 1PZ 0.01651 0.03654 0.23012 -0.01686 0.08417 9 3 C 1S -0.25260 -0.25438 -0.25930 0.11552 0.14289 10 1PX -0.08588 0.01099 -0.00359 0.21809 -0.12415 11 1PY 0.08723 -0.10478 0.02868 0.07065 0.23461 12 1PZ -0.00021 0.06159 -0.23451 -0.01217 -0.05289 13 4 C 1S -0.12274 0.29727 -0.19205 -0.15758 -0.23565 14 1PX -0.08466 -0.05214 -0.09291 0.05512 -0.09957 15 1PY -0.13002 -0.21702 -0.15018 0.02839 -0.02033 16 1PZ -0.05903 -0.00132 -0.15578 -0.04992 -0.15701 17 5 H 1S 0.13020 0.14227 0.11794 0.08611 0.22393 18 6 H 1S -0.07065 0.16940 -0.15579 -0.09618 -0.21028 19 7 C 1S -0.13216 -0.09613 0.13744 -0.23197 -0.18932 20 1PX 0.14948 -0.19931 0.08671 -0.12403 -0.06407 21 1PY -0.07405 0.14204 0.03918 -0.11992 0.14889 22 1PZ 0.08708 -0.04983 0.13370 -0.17892 0.08559 23 8 C 1S 0.13953 -0.08591 0.09968 -0.23476 0.21488 24 1PX -0.07729 -0.15231 -0.08659 0.08623 0.15147 25 1PY 0.17371 0.18297 -0.04878 0.18631 -0.04739 26 1PZ 0.05918 0.02532 -0.15206 0.14709 0.08737 27 9 H 1S -0.10405 -0.11230 -0.21293 0.12256 0.08040 28 10 H 1S 0.14462 -0.12889 -0.11378 0.16719 -0.05045 29 11 C 1S 0.35692 0.25822 -0.04413 0.22981 -0.22849 30 1PX 0.01480 -0.05393 -0.02754 0.00430 0.12370 31 1PY -0.03122 0.03606 -0.03865 0.14156 -0.20390 32 1PZ -0.00479 -0.01187 -0.06235 0.08152 -0.03248 33 12 H 1S 0.15722 0.11117 -0.06634 0.18523 -0.15601 34 13 H 1S 0.14635 0.15922 -0.00999 0.13138 -0.21013 35 14 C 1S -0.34431 0.26684 -0.15440 0.18246 0.19668 36 1PX -0.02462 -0.04862 0.06277 -0.11463 -0.18063 37 1PY 0.00828 0.05493 0.01109 -0.02237 0.10046 38 1PZ -0.01125 0.00303 0.07173 -0.10790 -0.06537 39 15 H 1S -0.15035 0.11527 -0.12062 0.16474 0.13536 40 16 H 1S -0.14334 0.16642 -0.07917 0.10403 0.18410 41 17 O 1S -0.03295 0.24655 -0.16073 -0.17594 0.11018 42 1PX -0.18138 0.17119 0.27495 0.00607 0.03988 43 1PY -0.12199 0.03557 0.18556 -0.02291 -0.10578 44 1PZ -0.03171 -0.01270 0.13987 0.08208 -0.03405 45 18 S 1S -0.21734 -0.00731 0.33794 0.32134 -0.14076 46 1PX 0.09799 0.03792 -0.07822 -0.03390 -0.01793 47 1PY 0.12317 -0.05643 -0.13386 -0.03897 0.03156 48 1PZ -0.06542 -0.14832 -0.07661 0.14291 0.01893 49 1D 0 -0.01979 -0.00396 0.00232 0.01194 -0.00227 50 1D+1 0.00134 0.02277 0.01971 -0.01373 -0.00832 51 1D-1 -0.02455 0.00554 0.02791 0.00942 0.00907 52 1D+2 -0.02000 -0.01600 0.01248 0.00900 -0.00123 53 1D-2 -0.00583 0.01436 0.01091 -0.00326 -0.00774 54 19 O 1S 0.26462 0.07049 -0.32553 -0.28459 0.10181 55 1PX 0.01837 0.01457 -0.03381 -0.01687 -0.00609 56 1PY 0.00584 -0.01735 -0.10575 -0.08463 0.07541 57 1PZ -0.00460 -0.03636 0.00233 0.07509 -0.00582 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 -0.07353 0.04208 0.12472 0.08088 -0.01295 2 1PX 0.13843 -0.11898 -0.03869 0.09727 -0.15811 3 1PY 0.35320 0.09854 -0.13214 -0.08748 -0.28920 4 1PZ -0.08223 -0.05370 -0.14447 0.29878 -0.04585 5 2 C 1S -0.00311 -0.00701 -0.10557 -0.15525 0.04805 6 1PX 0.23277 -0.25242 0.08747 0.12642 -0.04898 7 1PY 0.05706 0.07970 -0.08428 0.33817 0.12658 8 1PZ 0.18524 0.22089 0.13648 -0.06099 0.01081 9 3 C 1S -0.03929 0.09299 0.18189 0.02272 0.02711 10 1PX -0.06243 -0.18006 0.26703 0.05876 0.00922 11 1PY -0.22527 0.01333 -0.04419 0.23451 0.07105 12 1PZ -0.17718 0.11303 0.13352 -0.18782 -0.01232 13 4 C 1S -0.00904 -0.06905 -0.12736 -0.07230 -0.03175 14 1PX -0.01885 -0.10324 0.08441 -0.11434 0.07379 15 1PY 0.14574 0.15046 0.13632 -0.25544 -0.03190 16 1PZ -0.29468 -0.09482 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36 1PX -0.21899 0.00977 0.23711 0.13461 -0.27345 37 1PY 0.15142 -0.19220 0.08883 -0.11977 0.20900 38 1PZ -0.07774 -0.06639 0.28253 -0.06617 -0.13175 39 15 H 1S 0.08719 0.09504 -0.26886 0.03720 0.07061 40 16 H 1S 0.19882 -0.10908 -0.03201 -0.11816 0.21822 41 17 O 1S -0.12990 0.08880 0.09063 -0.00583 -0.06458 42 1PX -0.14235 0.37258 0.06249 -0.29478 -0.05032 43 1PY -0.05801 0.22053 -0.13032 0.07177 0.24007 44 1PZ 0.20801 0.00051 0.01013 -0.02830 0.07391 45 18 S 1S -0.06508 -0.17147 -0.07355 -0.07256 -0.07172 46 1PX -0.06542 -0.05907 -0.00661 -0.11541 -0.18226 47 1PY -0.02914 -0.14411 -0.03634 0.13706 -0.01970 48 1PZ 0.07413 -0.24890 0.15862 0.18540 -0.05141 49 1D 0 -0.01326 0.01494 0.01492 -0.00438 0.01246 50 1D+1 -0.01117 0.03482 -0.01619 -0.01394 0.02207 51 1D-1 -0.01109 0.03043 0.01523 0.00453 0.01611 52 1D+2 0.00888 0.00666 0.00122 0.01670 0.02563 53 1D-2 0.01011 0.01740 0.00362 -0.02420 -0.01416 54 19 O 1S 0.12266 0.19858 0.15863 -0.01198 0.06449 55 1PX -0.01085 -0.00544 0.03008 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0.14838 0.18335 0.18890 0.20156 0.20272 1 1 C 1S -0.03744 0.31085 -0.24267 0.09697 -0.02859 2 1PX 0.11216 0.16435 -0.01539 0.11671 -0.07710 3 1PY 0.02432 0.28468 -0.01364 0.12044 -0.13873 4 1PZ 0.18934 0.21043 -0.07990 0.20401 -0.11294 5 2 C 1S 0.18941 -0.29241 -0.11718 0.14637 -0.06795 6 1PX -0.07936 0.07802 0.04475 -0.13422 0.01901 7 1PY 0.03684 0.18933 0.10925 -0.15904 0.08621 8 1PZ 0.12409 0.17114 0.22021 -0.15476 0.04351 9 3 C 1S -0.26876 0.11102 -0.34017 -0.00770 0.14234 10 1PX 0.28971 -0.03985 -0.06943 -0.02494 0.02542 11 1PY 0.17087 -0.05878 -0.12598 -0.05443 0.08430 12 1PZ 0.07142 0.06391 -0.23834 -0.01421 0.13771 13 4 C 1S 0.11858 -0.40213 0.05785 -0.38203 0.07520 14 1PX 0.06972 0.15149 -0.08668 0.00881 -0.06562 15 1PY 0.31299 0.12924 0.04651 0.19910 -0.08235 16 1PZ 0.07771 0.26273 -0.22797 -0.14284 -0.11756 17 5 H 1S 0.10923 0.03774 0.18648 0.05063 -0.11544 18 6 H 1S -0.10504 0.10039 0.17544 0.44878 0.03289 19 7 C 1S -0.33799 -0.03049 -0.16501 -0.12761 -0.29870 20 1PX 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0.07133 0.01048 40 16 H 1S 0.00600 0.03760 0.02853 0.04261 0.17651 41 17 O 1S 0.00313 0.00698 0.00654 0.00218 0.00524 42 1PX -0.00524 -0.03492 -0.01314 -0.04152 0.02027 43 1PY -0.01760 -0.02195 -0.02011 -0.01054 0.00525 44 1PZ -0.02547 0.01774 -0.02018 -0.03280 0.03861 45 18 S 1S 0.00416 0.00435 0.00028 0.02080 -0.00630 46 1PX -0.04392 -0.00284 -0.02033 0.02498 -0.00058 47 1PY -0.02170 0.00045 0.01468 -0.00223 0.00096 48 1PZ -0.00049 -0.02154 0.01077 -0.00351 -0.00752 49 1D 0 0.02164 0.00590 -0.09430 -0.05554 0.15474 50 1D+1 0.01749 -0.07832 0.03086 -0.02440 -0.09300 51 1D-1 0.00180 -0.08548 -0.07973 0.12750 -0.11163 52 1D+2 -0.04373 0.06406 0.07778 -0.09541 0.04850 53 1D-2 -0.03011 -0.06899 -0.05107 0.37322 -0.16356 54 19 O 1S 0.00353 -0.00163 -0.00406 -0.00840 0.00349 55 1PX 0.02253 0.00780 0.02080 -0.07419 0.02223 56 1PY -0.00348 0.01193 0.00647 0.02122 0.00222 57 1PZ 0.00000 0.02706 -0.00444 -0.04616 0.04905 46 47 48 49 50 V V V V V Eigenvalues -- 0.20393 0.20427 0.20697 0.20975 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0.01450 -0.06541 -0.03207 0.02053 0.27511 41 17 O 1S -0.00328 0.00306 0.00033 0.01265 -0.00092 42 1PX -0.02198 0.04700 -0.05849 0.08801 -0.05275 43 1PY 0.01350 0.01907 -0.01017 0.05072 -0.01914 44 1PZ -0.02395 0.03209 -0.03233 0.08297 -0.03652 45 18 S 1S 0.02236 -0.02355 0.03582 -0.02047 0.00585 46 1PX 0.03204 -0.03928 0.03479 0.01794 -0.00497 47 1PY -0.00723 0.01700 -0.02538 0.00878 -0.00159 48 1PZ -0.00823 0.00097 -0.00919 0.02532 -0.01958 49 1D 0 0.23151 0.08676 0.13638 0.50018 -0.32431 50 1D+1 -0.26757 0.18241 -0.30650 -0.20595 0.14144 51 1D-1 -0.08886 -0.12483 0.06602 -0.39826 0.23256 52 1D+2 -0.01528 0.07818 -0.12793 0.21672 -0.09563 53 1D-2 0.38347 -0.45026 0.43694 -0.09850 -0.02087 54 19 O 1S -0.00720 0.00726 -0.00726 0.00949 -0.00352 55 1PX -0.09390 0.10241 -0.10428 -0.00373 0.01332 56 1PY 0.04834 -0.02559 0.04275 0.01445 -0.01761 57 1PZ 0.02923 0.04562 -0.00950 0.13373 -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 -0.16837 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0.00723 0.05327 41 17 O 1S -0.00280 -0.00187 -0.00292 -0.01488 -0.01353 42 1PX -0.04263 -0.00296 -0.00254 0.04781 -0.13661 43 1PY -0.00618 0.00628 -0.01070 -0.04731 -0.11559 44 1PZ -0.01873 -0.00421 -0.00818 -0.05653 -0.02973 45 18 S 1S 0.00429 0.00025 -0.00010 -0.00530 0.01860 46 1PX -0.00678 0.00207 -0.00715 -0.00773 -0.01072 47 1PY -0.00116 0.00038 -0.00019 -0.02979 -0.04471 48 1PZ -0.01793 -0.00017 -0.01010 -0.03777 -0.11287 49 1D 0 -0.14958 -0.02490 0.03635 -0.35040 0.51226 50 1D+1 0.10628 -0.02524 0.10017 0.32773 0.69616 51 1D-1 0.09779 0.06009 -0.02585 -0.47063 -0.01300 52 1D+2 -0.04526 -0.04321 -0.00145 0.57811 -0.25229 53 1D-2 0.00504 -0.03889 0.02225 0.39073 0.19845 54 19 O 1S -0.00290 0.00006 -0.00130 0.00516 -0.00492 55 1PX 0.00749 0.00454 0.00592 -0.05558 0.02318 56 1PY -0.00417 -0.00471 0.00368 0.01488 0.02980 57 1PZ -0.03292 -0.01082 0.00449 0.05894 0.03974 56 57 V V Eigenvalues -- 0.23523 0.26752 1 1 C 1S 0.00184 -0.00407 2 1PX -0.00622 0.00132 3 1PY -0.02873 -0.00324 4 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0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88040 42 1PX 0.00000 1.36715 43 1PY 0.00000 0.00000 1.71257 44 1PZ 0.00000 0.00000 0.00000 1.61231 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.85390 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.99801 47 1PY 0.00000 0.80249 48 1PZ 0.00000 0.00000 0.80451 49 1D 0 0.00000 0.00000 0.00000 0.04955 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.05345 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.07312 52 1D+2 0.00000 0.07029 53 1D-2 0.00000 0.00000 0.11757 54 19 O 1S 0.00000 0.00000 0.00000 1.88315 55 1PX 0.00000 0.00000 0.00000 0.00000 1.71651 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 1.39316 57 1PZ 0.00000 1.66003 Gross orbital populations: 1 1 1 C 1S 1.12905 2 1PX 1.03662 3 1PY 1.07576 4 1PZ 1.00905 5 2 C 1S 1.10024 6 1PX 0.80921 7 1PY 0.95994 8 1PZ 0.97416 9 3 C 1S 1.13417 10 1PX 1.09516 11 1PY 1.04215 12 1PZ 1.14226 13 4 C 1S 1.10952 14 1PX 0.98879 15 1PY 0.95484 16 1PZ 1.04238 17 5 H 1S 0.83579 18 6 H 1S 0.85036 19 7 C 1S 1.10897 20 1PX 0.97992 21 1PY 0.97832 22 1PZ 0.97858 23 8 C 1S 1.08589 24 1PX 0.93098 25 1PY 0.95030 26 1PZ 0.94753 27 9 H 1S 0.82106 28 10 H 1S 0.85104 29 11 C 1S 1.12049 30 1PX 1.10763 31 1PY 1.03564 32 1PZ 1.09419 33 12 H 1S 0.83919 34 13 H 1S 0.83733 35 14 C 1S 1.12109 36 1PX 1.02869 37 1PY 1.11186 38 1PZ 1.05136 39 15 H 1S 0.84309 40 16 H 1S 0.83925 41 17 O 1S 1.88040 42 1PX 1.36715 43 1PY 1.71257 44 1PZ 1.61231 45 18 S 1S 1.85390 46 1PX 0.99801 47 1PY 0.80249 48 1PZ 0.80451 49 1D 0 0.04955 50 1D+1 0.05345 51 1D-1 0.07312 52 1D+2 0.07029 53 1D-2 0.11757 54 19 O 1S 1.88315 55 1PX 1.71651 56 1PY 1.39316 57 1PZ 1.66003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250489 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843553 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.413740 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.095523 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.835789 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850358 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.045778 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.914699 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821063 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851042 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357947 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839194 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 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 0.837329 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.313000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843089 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839248 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572437 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822884 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652838 Mulliken charges: 1 1 C -0.250489 2 C 0.156447 3 C -0.413740 4 C -0.095523 5 H 0.164211 6 H 0.149642 7 C -0.045778 8 C 0.085301 9 H 0.178937 10 H 0.148958 11 C -0.357947 12 H 0.160806 13 H 0.162671 14 C -0.313000 15 H 0.156911 16 H 0.160752 17 O -0.572437 18 S 1.177116 19 O -0.652838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086277 2 C 0.305405 3 C -0.234803 4 C 0.054119 7 C -0.045778 8 C 0.085301 11 C -0.034470 14 C 0.004663 17 O -0.572437 18 S 1.177116 19 O -0.652838 APT charges: 1 1 C -0.250489 2 C 0.156447 3 C -0.413740 4 C -0.095523 5 H 0.164211 6 H 0.149642 7 C -0.045778 8 C 0.085301 9 H 0.178937 10 H 0.148958 11 C -0.357947 12 H 0.160806 13 H 0.162671 14 C -0.313000 15 H 0.156911 16 H 0.160752 17 O -0.572437 18 S 1.177116 19 O -0.652838 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.086277 2 C 0.305405 3 C -0.234803 4 C 0.054119 7 C -0.045778 8 C 0.085301 11 C -0.034470 14 C 0.004663 17 O -0.572437 18 S 1.177116 19 O -0.652838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1062 Y= -1.5586 Z= 3.1226 Tot= 3.6611 N-N= 3.528825370929D+02 E-N=-6.338398186631D+02 KE=-3.453724994319D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.999077 2 O -1.112491 -0.981186 3 O -1.038665 -0.956226 4 O -1.011926 -1.000546 5 O -0.983653 -0.946551 6 O -0.902934 -0.878586 7 O -0.865635 -0.847375 8 O -0.798892 -0.727835 9 O -0.781767 -0.749974 10 O -0.711253 -0.715707 11 O -0.645825 -0.621754 12 O -0.637419 -0.551200 13 O -0.612840 -0.594911 14 O -0.597573 -0.545197 15 O -0.556856 -0.514594 16 O -0.547884 -0.456042 17 O -0.527908 -0.491692 18 O -0.518986 -0.510549 19 O -0.504748 -0.471613 20 O -0.494081 -0.420173 21 O -0.472679 -0.400290 22 O -0.466960 -0.399064 23 O -0.452832 -0.421819 24 O -0.433211 -0.421770 25 O -0.409317 -0.345895 26 O -0.397336 -0.289717 27 O -0.387827 -0.366197 28 O -0.359942 -0.363843 29 O -0.321812 -0.279241 30 V -0.009070 -0.213045 31 V -0.001551 -0.249591 32 V 0.017743 -0.190475 33 V 0.034634 -0.195781 34 V 0.041525 -0.142046 35 V 0.063436 -0.236781 36 V 0.113918 -0.216595 37 V 0.116394 -0.147275 38 V 0.127108 -0.230149 39 V 0.135546 -0.201907 40 V 0.136105 -0.215297 41 V 0.148376 -0.241372 42 V 0.183347 -0.238106 43 V 0.188897 -0.256781 44 V 0.201563 -0.211829 45 V 0.202719 -0.185707 46 V 0.203932 -0.171155 47 V 0.204266 -0.195825 48 V 0.206966 -0.171003 49 V 0.209755 -0.162858 50 V 0.211859 -0.216266 51 V 0.213562 -0.224541 52 V 0.221276 -0.246529 53 V 0.223958 -0.241740 54 V 0.228131 -0.129269 55 V 0.232127 -0.121851 56 V 0.235229 -0.247618 57 V 0.267517 -0.036189 Total kinetic energy from orbitals=-3.453724994319D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.979 8.764 86.535 12.503 11.317 66.957 This type of calculation cannot be archived. IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 3 minutes 23.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 15:19:53 2018.