Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11708. 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 24-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Al der\Endo\endo_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.33875 0.77236 0. C -0.46221 0.81742 -1.13331 C -1.34242 1.99515 -1.36552 C -0.83406 3.28524 -0.82583 C 0.42272 3.19293 -0.05384 C 0.78913 1.9951 0.54412 H 0.73237 -0.16817 0.37235 H 1.52296 1.98284 1.35265 C -1.45839 4.4582 -1.00947 C -2.5134 1.85784 -2.00209 H -0.66704 -0.08165 -1.71739 H 0.84038 4.13338 0.3108 S 1.61585 2.74361 -1.9745 O 0.87027 1.53315 -2.35411 O 2.97694 2.85763 -1.55211 H -2.87007 0.91703 -2.39689 H -3.20026 2.67542 -2.17153 H -2.37937 4.5659 -1.56181 H -1.09688 5.39295 -0.60895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338753 0.772358 0.000000 2 6 0 -0.462214 0.817425 -1.133310 3 6 0 -1.342422 1.995147 -1.365522 4 6 0 -0.834063 3.285244 -0.825827 5 6 0 0.422722 3.192928 -0.053839 6 6 0 0.789128 1.995100 0.544117 7 1 0 0.732373 -0.168172 0.372351 8 1 0 1.522964 1.982836 1.352646 9 6 0 -1.458392 4.458199 -1.009467 10 6 0 -2.513396 1.857837 -2.002087 11 1 0 -0.667039 -0.081654 -1.717392 12 1 0 0.840377 4.133376 0.310796 13 16 0 1.615852 2.743614 -1.974501 14 8 0 0.870271 1.533150 -2.354106 15 8 0 2.976938 2.857629 -1.552112 16 1 0 -2.870068 0.917034 -2.396893 17 1 0 -3.200264 2.675417 -2.171534 18 1 0 -2.379374 4.565896 -1.561808 19 1 0 -1.096885 5.392947 -0.608947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388514 0.000000 3 C 2.487210 1.488529 0.000000 4 C 2.893455 2.514547 1.487968 0.000000 5 C 2.422624 2.755247 2.504181 1.477835 0.000000 6 C 1.412090 2.401361 2.861857 2.485149 1.388019 7 H 1.085439 2.159966 3.464813 3.976862 3.402134 8 H 2.167317 3.388081 3.949560 3.463753 2.157094 9 C 4.223053 3.776631 2.491355 1.341392 2.460229 10 C 3.649845 2.458572 1.339869 2.498247 3.768146 11 H 2.165731 1.091535 2.212026 3.486945 3.831171 12 H 3.412428 3.844180 3.485208 2.194308 1.091713 13 S 3.068466 2.955700 3.111662 2.759511 2.305295 14 O 2.530441 1.943739 2.467134 2.882746 2.871653 15 O 3.703704 4.020646 4.408578 3.903085 2.980145 16 H 4.007812 2.721089 2.135359 3.495995 4.638110 17 H 4.567476 3.467991 2.136352 2.789574 4.228295 18 H 4.921218 4.232038 2.778947 2.137691 3.465653 19 H 4.876650 4.648996 3.489662 2.135070 2.730830 6 7 8 9 10 6 C 0.000000 7 H 2.170823 0.000000 8 H 1.091964 2.492558 0.000000 9 C 3.678563 5.302092 4.538225 0.000000 10 C 4.172369 4.503075 5.249958 2.976611 0.000000 11 H 3.398198 2.516518 4.299228 4.662367 2.692900 12 H 2.151578 4.303344 2.485196 2.670757 4.666401 13 S 2.754484 3.842753 3.414282 3.649941 4.223275 14 O 2.935929 3.216688 3.790546 3.973240 3.417388 15 O 3.150340 4.230497 3.364063 4.746413 5.598735 16 H 4.816792 4.671613 5.873134 4.056800 1.080832 17 H 4.873689 5.479323 5.933666 2.750060 1.081174 18 H 4.591657 5.986263 5.513119 1.079299 2.746888 19 H 4.053636 5.935922 4.726554 1.079286 4.055163 11 12 13 14 15 11 H 0.000000 12 H 4.914502 0.000000 13 S 3.641406 2.784849 0.000000 14 O 2.318689 3.723409 1.471467 0.000000 15 O 4.684578 3.108512 1.429674 2.614476 0.000000 16 H 2.512456 5.607481 4.861922 3.790985 6.218283 17 H 3.771593 4.961289 4.820627 4.231709 6.210854 18 H 4.955403 3.749735 4.410539 4.515028 5.622130 19 H 5.602203 2.487053 4.030217 4.670473 4.890136 16 17 18 19 16 H 0.000000 17 H 1.803255 0.000000 18 H 3.775227 2.149311 0.000000 19 H 5.135633 3.775030 1.799093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588188 0.9421924 0.8589567 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.640151076995 1.459544548523 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.873457194484 1.544708836153 -2.141645523661 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.536809254459 3.770280876828 -2.580462608430 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 -1.576149967272 6.208210891685 -1.560586863143 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.798829490647 6.033758934002 -0.101740965268 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.491236484093 3.770192059700 1.028232114247 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.383985077421 -0.317799571240 0.703641415306 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.877985550545 3.747016458406 2.556130494743 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 C9 Shell 9 SP 6 bf 27 - 30 -2.755960794090 8.424774607884 -1.907616170186 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 C10 Shell 10 SP 6 bf 31 - 34 -4.749629423189 3.510802581521 -3.783396124211 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 H11 Shell 11 S 6 bf 35 - 35 -1.260520349652 -0.154304245675 -3.245400542809 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.588083058677 7.810948096222 0.587319323196 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 S13 Shell 13 SPD 6 bf 37 - 45 3.053518431577 5.184678526330 -3.731266139109 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 O14 Shell 14 SP 6 bf 46 - 49 1.644574531694 2.897233072613 -4.448615627783 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 O15 Shell 15 SP 6 bf 50 - 53 5.625598214882 5.400135651371 -2.933066607565 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 H16 Shell 16 S 6 bf 54 - 54 -5.423641822457 1.732942566524 -4.529471339831 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 H17 Shell 17 S 6 bf 55 - 55 -6.047621832632 5.055804873246 -4.103604548250 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 H18 Shell 18 S 6 bf 56 - 56 -4.496364547407 8.628292443217 -2.951389392150 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.072811568969 10.191192331147 -1.150743059442 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7603484556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062207539E-02 A.U. after 20 cycles NFock= 19 Conv=0.97D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.54D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=7.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07010 -1.01842 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77491 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63634 -0.61212 -0.60350 -0.58615 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49411 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02437 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13079 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16935 0.18463 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20751 0.20905 0.21114 0.21598 0.21941 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07010 -1.01842 -0.99498 1 1 C 1S 0.10115 -0.27314 -0.14408 0.35314 0.16285 2 1PX 0.00172 0.03620 0.02181 0.02675 -0.07559 3 1PY 0.04795 -0.09258 -0.04757 0.08847 -0.04913 4 1PZ -0.02352 0.05758 0.00839 0.00739 -0.09758 5 2 C 1S 0.08918 -0.31021 -0.14165 0.10939 0.37105 6 1PX 0.02672 -0.01369 0.03190 0.12446 -0.05114 7 1PY 0.03924 -0.09044 -0.02805 -0.04174 0.01022 8 1PZ 0.01722 -0.04574 -0.04844 0.11697 -0.00384 9 3 C 1S 0.07711 -0.33122 -0.20282 -0.31854 0.28880 10 1PX 0.03656 -0.05967 0.00518 0.13758 -0.07036 11 1PY 0.00482 -0.00397 -0.01201 -0.09004 -0.19269 12 1PZ 0.01453 -0.03319 -0.02215 0.06769 -0.07201 13 4 C 1S 0.09583 -0.31216 -0.20572 -0.29258 -0.33516 14 1PX 0.03569 -0.02282 0.00693 0.14011 -0.05904 15 1PY -0.02631 0.06634 0.01801 -0.06313 -0.17926 16 1PZ 0.00353 -0.00078 -0.00964 0.08624 -0.06571 17 5 C 1S 0.14392 -0.26341 -0.17427 0.14104 -0.34810 18 1PX 0.01456 0.06248 0.03115 0.09302 0.05649 19 1PY -0.04758 0.08561 0.03552 -0.13507 -0.03347 20 1PZ -0.03497 0.02217 -0.00337 0.08527 0.01379 21 6 C 1S 0.13037 -0.26548 -0.16751 0.38708 -0.13414 22 1PX -0.01131 0.06618 0.03451 -0.02424 0.00239 23 1PY 0.01380 0.00091 -0.01110 -0.04452 -0.13033 24 1PZ -0.05630 0.08342 0.03589 -0.05447 0.00740 25 7 H 1S 0.02613 -0.07596 -0.04271 0.13015 0.06583 26 8 H 1S 0.03840 -0.07348 -0.05426 0.14773 -0.05685 27 9 C 1S 0.02722 -0.13588 -0.11832 -0.31360 -0.33669 28 1PX 0.01404 -0.03613 -0.02338 -0.02107 -0.08532 29 1PY -0.01844 0.07562 0.05403 0.10387 0.07291 30 1PZ 0.00298 -0.00848 -0.00912 0.00721 -0.03918 31 10 C 1S 0.01830 -0.14986 -0.12294 -0.34718 0.30612 32 1PX 0.01549 -0.07824 -0.04871 -0.08865 0.09073 33 1PY 0.00214 -0.00970 -0.00982 -0.04354 -0.04506 34 1PZ 0.00750 -0.04282 -0.03231 -0.05183 0.03910 35 11 H 1S 0.02155 -0.09746 -0.04476 0.02229 0.17204 36 12 H 1S 0.04675 -0.07389 -0.06399 0.03666 -0.16197 37 13 S 1S 0.60945 0.10607 0.10001 -0.04455 -0.02017 38 1PX 0.12718 0.26906 -0.26939 -0.00178 0.05259 39 1PY -0.16401 0.07772 -0.24155 0.01683 -0.02018 40 1PZ 0.06214 0.02629 -0.14690 0.04496 -0.02512 41 1D 0 -0.04556 -0.01297 -0.01206 0.00823 -0.00665 42 1D+1 0.04300 0.02580 -0.00205 -0.00744 0.00662 43 1D-1 0.02215 -0.00054 0.02335 -0.00652 -0.00421 44 1D+2 0.03780 0.04198 -0.05624 -0.00151 0.00712 45 1D-2 0.05140 -0.00481 0.04213 -0.00733 0.00320 46 14 O 1S 0.38060 -0.21652 0.61721 -0.07576 0.03556 47 1PX 0.12133 0.03934 0.10597 -0.01916 -0.03749 48 1PY 0.16578 -0.03565 0.17021 -0.03687 -0.03338 49 1PZ 0.08657 -0.05817 0.03301 0.02403 0.02379 50 15 O 1S 0.46277 0.40683 -0.38587 -0.02772 0.07626 51 1PX -0.25083 -0.14050 0.09902 0.01001 -0.00909 52 1PY -0.04846 -0.00705 -0.02096 0.00249 -0.00683 53 1PZ -0.07117 -0.05443 0.01868 0.01520 -0.01369 54 16 H 1S 0.00530 -0.04992 -0.04146 -0.11960 0.14043 55 17 H 1S 0.00557 -0.05134 -0.04643 -0.15121 0.08969 56 18 H 1S 0.00720 -0.04804 -0.04421 -0.14006 -0.10424 57 19 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85085 -0.77491 -0.74983 -0.71956 1 1 C 1S -0.25399 0.31617 -0.10321 0.12716 -0.23288 2 1PX 0.10197 0.13679 -0.08778 -0.03483 -0.00722 3 1PY 0.12106 0.02032 -0.09780 -0.09381 0.15079 4 1PZ 0.15143 0.15805 -0.14992 -0.04467 0.01543 5 2 C 1S -0.33720 -0.19079 0.25699 0.01064 0.12450 6 1PX -0.09977 0.10034 -0.00880 0.02729 -0.19028 7 1PY 0.07615 -0.08594 -0.18243 -0.07818 0.11427 8 1PZ -0.08850 0.09586 -0.09875 0.12708 -0.14078 9 3 C 1S 0.11432 -0.15253 -0.23519 -0.09448 0.19071 10 1PX -0.19111 -0.21737 -0.07348 -0.05182 0.08652 11 1PY 0.01455 0.05184 -0.27493 -0.00488 -0.16362 12 1PZ -0.09945 -0.09083 -0.11068 -0.01138 -0.00713 13 4 C 1S -0.13668 -0.13258 -0.22258 -0.01159 -0.20530 14 1PX 0.08542 -0.19019 0.12508 0.08295 -0.15200 15 1PY -0.14360 0.18830 0.25547 0.04219 -0.01512 16 1PZ 0.03766 -0.06498 0.12052 0.01203 -0.10748 17 5 C 1S 0.27440 -0.24974 0.27640 0.03129 -0.13710 18 1PX 0.11080 0.08291 0.11752 0.00706 0.19281 19 1PY -0.09742 -0.06292 0.14259 0.07568 -0.14525 20 1PZ 0.10495 0.08880 0.10149 -0.12667 0.12195 21 6 C 1S 0.29105 0.27477 -0.05392 -0.15726 0.20195 22 1PX 0.03890 0.05558 0.02955 -0.02266 0.10863 23 1PY 0.18125 -0.22791 0.22441 -0.04575 0.08962 24 1PZ 0.02161 0.06782 -0.00046 -0.07957 0.08446 25 7 H 1S -0.12285 0.19091 -0.04572 0.08854 -0.18387 26 8 H 1S 0.15104 0.17471 -0.01379 -0.11607 0.17402 27 9 C 1S -0.31825 0.32234 0.18887 -0.03279 0.23912 28 1PX -0.02456 -0.07422 0.01269 0.03137 -0.14361 29 1PY 0.02427 0.04532 0.17894 0.01055 0.16598 30 1PZ -0.00797 -0.03196 0.03874 0.00531 -0.06510 31 10 C 1S 0.36804 0.26024 0.17629 0.10775 -0.22133 32 1PX 0.01916 -0.08249 -0.11024 -0.07724 0.20033 33 1PY 0.00186 0.03999 -0.12428 -0.01263 -0.03578 34 1PZ 0.01033 -0.03100 -0.08886 -0.03643 0.08842 35 11 H 1S -0.14889 -0.08232 0.24117 -0.00358 0.06488 36 12 H 1S 0.11842 -0.10622 0.24489 0.03032 -0.06847 37 13 S 1S 0.03617 -0.02962 -0.05056 0.48305 0.18339 38 1PX -0.03569 0.03716 0.00155 -0.07594 -0.00603 39 1PY 0.00523 -0.05081 0.02049 0.04412 0.00633 40 1PZ 0.02389 -0.05017 0.04849 0.00853 -0.00189 41 1D 0 0.00805 -0.00296 0.00463 0.00742 0.00292 42 1D+1 -0.00346 0.00692 -0.00344 -0.00859 0.00190 43 1D-1 0.00463 0.00405 -0.00196 0.00152 -0.00405 44 1D+2 -0.00693 -0.00902 -0.00030 -0.01230 0.00127 45 1D-2 -0.00057 0.00460 -0.00454 -0.00297 0.00176 46 14 O 1S -0.03824 0.04946 0.10113 -0.46683 -0.17057 47 1PX 0.03852 0.07466 -0.06051 0.15653 0.00897 48 1PY 0.04800 0.00619 -0.09046 0.24142 0.09265 49 1PZ -0.03250 -0.03575 0.01849 0.06533 0.03340 50 15 O 1S -0.07642 0.00481 0.03303 -0.46374 -0.18793 51 1PX -0.00414 0.01110 0.01152 -0.22392 -0.10924 52 1PY 0.00239 -0.01337 0.00989 -0.00802 -0.01129 53 1PZ 0.01256 -0.01124 0.02396 -0.05711 -0.02908 54 16 H 1S 0.16220 0.12231 0.18649 0.08055 -0.14873 55 17 H 1S 0.15701 0.17642 0.08390 0.07622 -0.19597 56 18 H 1S -0.12578 0.20264 0.08857 -0.02815 0.20767 57 19 H 1S -0.14101 0.15070 0.19035 -0.00352 0.15956 11 12 13 14 15 O O O O O Eigenvalues -- -0.63634 -0.61212 -0.60350 -0.58615 -0.54764 1 1 C 1S -0.05227 -0.06468 0.17642 0.04292 -0.02840 2 1PX -0.12408 -0.04538 -0.05929 0.27177 0.00259 3 1PY 0.30021 -0.15670 -0.19125 -0.01479 -0.09592 4 1PZ -0.18084 -0.22294 -0.01432 0.05148 -0.02328 5 2 C 1S -0.01958 0.09432 -0.12928 -0.10213 0.04282 6 1PX 0.13303 0.20465 0.04228 0.13318 -0.05145 7 1PY 0.20431 -0.23609 0.06812 0.13859 0.00176 8 1PZ 0.13785 -0.01738 0.23069 -0.21452 0.02409 9 3 C 1S -0.10335 -0.07000 0.18686 0.05008 -0.00997 10 1PX 0.12876 -0.01800 -0.19218 0.06222 0.10215 11 1PY 0.02645 0.31612 0.04854 0.01716 -0.00399 12 1PZ 0.08542 0.01143 -0.01143 -0.18023 0.00383 13 4 C 1S -0.09975 0.02640 -0.20381 -0.05290 0.00963 14 1PX 0.05169 -0.22606 0.00344 0.13471 0.01229 15 1PY -0.13611 -0.09874 -0.15466 -0.00296 0.00271 16 1PZ 0.01239 -0.17706 0.01702 -0.14157 -0.10042 17 5 C 1S -0.02102 0.01751 0.19872 -0.00584 -0.02201 18 1PX -0.04029 0.23067 0.13746 0.13705 0.08579 19 1PY -0.28377 -0.08706 0.15113 0.12928 0.05501 20 1PZ -0.06894 0.11486 0.11237 -0.24802 -0.05024 21 6 C 1S -0.03603 0.01100 -0.17092 -0.06875 -0.00834 22 1PX -0.21675 0.13299 -0.10658 0.15182 0.15636 23 1PY 0.05271 0.25658 0.10066 -0.18453 0.02352 24 1PZ -0.29300 0.01524 -0.11502 -0.09955 0.09053 25 7 H 1S -0.25815 -0.00512 0.17971 0.10789 0.03721 26 8 H 1S -0.25733 0.07070 -0.19342 -0.01362 0.12123 27 9 C 1S 0.09137 -0.04694 0.03382 0.00579 0.00102 28 1PX -0.17089 -0.19041 -0.18139 0.03859 -0.00429 29 1PY 0.19114 -0.22795 0.26175 0.11654 -0.03627 30 1PZ -0.06953 -0.16660 -0.04597 -0.06551 -0.06931 31 10 C 1S 0.08660 -0.01812 -0.04835 0.00248 -0.00424 32 1PX -0.24747 -0.10966 0.25774 0.10780 -0.06986 33 1PY 0.03877 0.31733 0.16782 0.01321 -0.04041 34 1PZ -0.11397 -0.00912 0.20692 -0.04924 -0.07077 35 11 H 1S -0.18365 0.15501 -0.20168 -0.06607 0.01283 36 12 H 1S -0.18851 0.03481 0.24721 0.05818 0.03003 37 13 S 1S -0.04478 0.02697 -0.06441 0.04706 -0.02769 38 1PX -0.04501 0.01622 -0.01307 -0.13925 -0.32969 39 1PY -0.02537 0.01394 -0.03449 0.16456 -0.18639 40 1PZ 0.08925 0.11885 -0.03186 0.37495 0.03909 41 1D 0 -0.00049 0.00585 0.00422 0.01048 0.00125 42 1D+1 -0.00697 -0.00234 0.00040 0.00456 -0.00197 43 1D-1 -0.01287 -0.01432 0.01518 -0.03004 0.01069 44 1D+2 0.00107 0.00137 -0.01900 0.02437 -0.05892 45 1D-2 0.00369 -0.00881 0.00336 0.00579 0.03260 46 14 O 1S -0.02231 0.02093 0.01653 0.08212 -0.25926 47 1PX -0.04840 -0.04898 0.10795 -0.35964 0.10660 48 1PY 0.00072 -0.11724 0.04658 -0.12867 0.44943 49 1PZ 0.12382 0.10720 -0.06731 0.28534 0.21384 50 15 O 1S 0.05700 -0.07689 0.07424 -0.02910 0.33209 51 1PX 0.03920 -0.09282 0.09427 -0.14366 0.45348 52 1PY -0.01049 -0.00733 -0.00018 0.10513 -0.06853 53 1PZ 0.05968 0.04831 0.02195 0.25007 0.28086 54 16 H 1S 0.09853 -0.15625 -0.23358 -0.02050 0.05791 55 17 H 1S 0.18335 0.20049 -0.06802 -0.03358 0.01857 56 18 H 1S 0.18205 0.12986 0.15275 0.01095 0.02437 57 19 H 1S 0.09573 -0.22947 0.12351 0.06466 -0.03888 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49411 1 1 C 1S -0.00161 0.04565 0.04400 -0.04626 -0.00807 2 1PX 0.01797 -0.18590 -0.02091 -0.06418 -0.13068 3 1PY -0.16158 0.19003 0.10871 0.18228 -0.31292 4 1PZ 0.15006 -0.16339 -0.00469 -0.10068 -0.19574 5 2 C 1S 0.02771 0.05371 -0.02176 0.08924 -0.05843 6 1PX -0.11914 0.07943 0.02069 0.07229 0.14869 7 1PY 0.04980 0.35201 -0.11338 -0.08446 0.02886 8 1PZ -0.06487 0.27619 -0.00866 -0.00068 0.21467 9 3 C 1S 0.02460 0.02872 -0.07792 -0.00651 0.04390 10 1PX 0.28655 0.10847 -0.15792 -0.12185 -0.02608 11 1PY 0.06482 -0.10047 -0.03844 0.05880 0.11784 12 1PZ 0.11762 0.08697 -0.18292 -0.08067 0.07499 13 4 C 1S 0.01058 -0.04800 -0.03312 -0.04107 0.04612 14 1PX 0.12796 -0.17906 -0.06574 0.10299 -0.08192 15 1PY -0.27212 0.16240 0.21254 0.05912 -0.08449 16 1PZ -0.01766 -0.09133 -0.10233 0.04522 -0.01961 17 5 C 1S 0.03440 -0.06151 0.02829 -0.07226 -0.08707 18 1PX -0.07731 0.21606 0.10952 -0.07343 0.03735 19 1PY 0.09731 0.37069 -0.15724 0.03659 -0.28054 20 1PZ -0.03844 0.14295 0.00395 -0.05823 0.05383 21 6 C 1S -0.01962 -0.02957 0.03581 0.06211 0.00076 22 1PX 0.05702 0.10377 -0.16382 0.04345 0.13687 23 1PY -0.02886 -0.10250 0.04108 -0.09812 0.33602 24 1PZ 0.18671 0.13964 -0.23086 0.07256 0.11187 25 7 H 1S 0.13709 -0.17907 -0.05157 -0.18171 0.11095 26 8 H 1S 0.11858 0.11301 -0.19435 0.09816 0.13399 27 9 C 1S -0.00806 -0.01149 0.02047 -0.03596 0.02598 28 1PX -0.20060 0.08103 0.00473 0.29584 0.23040 29 1PY 0.20171 -0.20172 -0.24693 0.21323 0.16054 30 1PZ -0.11685 0.00761 -0.10487 0.20612 0.20229 31 10 C 1S -0.00956 0.01145 -0.00633 0.03472 0.03103 32 1PX -0.26268 -0.11221 0.19415 0.02284 0.02239 33 1PY 0.07607 -0.02647 -0.07406 0.50509 -0.22506 34 1PZ -0.14342 -0.03224 0.02706 0.10746 0.00591 35 11 H 1S 0.03000 -0.30705 0.05826 0.08032 -0.16099 36 12 H 1S 0.05109 0.28630 -0.05487 -0.04177 -0.19692 37 13 S 1S 0.08384 0.00289 0.10269 0.04549 0.01758 38 1PX -0.05191 0.02266 -0.18417 -0.07604 -0.04469 39 1PY 0.26134 0.09170 0.29524 0.06937 0.12613 40 1PZ -0.22074 -0.02567 -0.15100 -0.07969 0.05261 41 1D 0 -0.00456 -0.00825 0.00583 -0.00754 0.00092 42 1D+1 0.00504 0.01033 0.00527 -0.00597 0.02158 43 1D-1 0.02489 0.00605 0.03027 0.00416 0.00906 44 1D+2 0.04145 0.01009 0.01765 0.00295 0.00732 45 1D-2 0.03849 0.02300 0.06940 0.02535 0.04157 46 14 O 1S 0.06344 0.05268 0.02824 -0.03303 0.05504 47 1PX -0.22418 -0.07835 -0.23832 -0.07234 -0.09799 48 1PY 0.13595 0.00698 0.23941 0.11092 0.02662 49 1PZ -0.27243 -0.00768 -0.20844 0.00318 -0.00481 50 15 O 1S 0.02696 -0.03043 0.11472 0.05546 -0.00253 51 1PX 0.02051 -0.06210 0.13242 0.08933 -0.07651 52 1PY 0.26620 0.11185 0.40072 0.11167 0.21148 53 1PZ -0.18366 -0.03848 -0.05267 -0.04770 0.08947 54 16 H 1S 0.05179 0.04935 -0.01145 -0.33563 0.15499 55 17 H 1S 0.18066 0.04709 -0.13337 0.25358 -0.13951 56 18 H 1S 0.18195 -0.07461 0.01964 -0.23979 -0.20804 57 19 H 1S 0.04628 -0.10212 -0.17280 0.23815 0.22666 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45718 -0.44428 -0.43759 -0.42663 1 1 C 1S -0.01660 0.03309 -0.01372 -0.00814 -0.02315 2 1PX -0.16436 0.11117 0.03289 0.17023 0.08420 3 1PY 0.01768 -0.17173 -0.15079 0.14038 -0.12220 4 1PZ 0.17264 0.23344 -0.01213 0.07386 -0.00264 5 2 C 1S 0.01861 0.00832 -0.01040 -0.01932 0.02810 6 1PX -0.22924 -0.22340 0.09524 0.02489 -0.14669 7 1PY -0.07392 0.19453 0.17705 -0.14006 0.15672 8 1PZ 0.09928 -0.14927 -0.05802 -0.18030 0.01836 9 3 C 1S -0.03141 0.05276 -0.03856 0.04120 0.02718 10 1PX -0.14690 0.22132 -0.10167 -0.00989 0.06749 11 1PY -0.13924 -0.14697 -0.21134 0.20096 -0.22948 12 1PZ 0.24738 0.04121 -0.00734 0.22766 0.02693 13 4 C 1S -0.00345 -0.06102 -0.02317 0.01051 -0.01264 14 1PX -0.05320 -0.22179 -0.00772 -0.30733 0.14576 15 1PY 0.01713 0.13862 0.11362 -0.20497 0.14892 16 1PZ 0.22582 -0.05539 0.34613 0.08113 -0.10378 17 5 C 1S -0.02547 -0.01042 0.01144 -0.02923 0.02885 18 1PX -0.11640 0.19265 -0.28624 0.12642 0.08757 19 1PY 0.00868 -0.15052 -0.05492 0.13173 -0.13102 20 1PZ -0.01420 0.23228 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0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.810153 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.624143 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628654 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841810 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839668 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838104 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838673 Mulliken charges: 1 1 C -0.353759 2 C 0.122845 3 C -0.008090 4 C 0.099452 5 C -0.349695 6 C 0.003172 7 H 0.172577 8 H 0.146552 9 C -0.400798 10 C -0.327596 11 H 0.145139 12 H 0.171405 13 S 1.189847 14 O -0.624143 15 O -0.628654 16 H 0.158190 17 H 0.160332 18 H 0.161896 19 H 0.161327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181181 2 C 0.267984 3 C -0.008090 4 C 0.099452 5 C -0.178290 6 C 0.149724 9 C -0.077575 10 C -0.009073 13 S 1.189847 14 O -0.624143 15 O -0.628654 APT charges: 1 1 C -0.353759 2 C 0.122845 3 C -0.008090 4 C 0.099452 5 C -0.349695 6 C 0.003172 7 H 0.172577 8 H 0.146552 9 C -0.400798 10 C -0.327596 11 H 0.145139 12 H 0.171405 13 S 1.189847 14 O -0.624143 15 O -0.628654 16 H 0.158190 17 H 0.160332 18 H 0.161896 19 H 0.161327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.181181 2 C 0.267984 3 C -0.008090 4 C 0.099452 5 C -0.178290 6 C 0.149724 9 C -0.077575 10 C -0.009073 13 S 1.189847 14 O -0.624143 15 O -0.628654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4722 Y= 0.3393 Z= 0.0807 Tot= 2.4967 N-N= 3.477603484556D+02 E-N=-6.237485715217D+02 KE=-3.449007178181D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170734 -0.927981 2 O -1.109358 -1.039651 3 O -1.070103 -0.910603 4 O -1.018424 -1.022805 5 O -0.994979 -1.003379 6 O -0.902390 -0.909155 7 O -0.850845 -0.862410 8 O -0.774912 -0.775780 9 O -0.749829 -0.639430 10 O -0.719558 -0.713612 11 O -0.636344 -0.628316 12 O -0.612120 -0.580065 13 O -0.603502 -0.608289 14 O -0.586150 -0.493942 15 O -0.547642 -0.401847 16 O -0.543856 -0.468366 17 O -0.528220 -0.520651 18 O -0.521177 -0.435108 19 O -0.514933 -0.520566 20 O -0.494114 -0.478169 21 O -0.473593 -0.384986 22 O -0.457183 -0.441289 23 O -0.444282 -0.383594 24 O -0.437591 -0.394395 25 O -0.426633 -0.333339 26 O -0.405883 -0.387306 27 O -0.375551 -0.363675 28 O -0.350534 -0.278866 29 O -0.314146 -0.337460 30 V -0.032857 -0.297191 31 V -0.015027 -0.161486 32 V 0.014973 -0.156396 33 V 0.024367 -0.268617 34 V 0.047546 -0.207701 35 V 0.079102 -0.202476 36 V 0.097070 -0.079987 37 V 0.130788 -0.220402 38 V 0.134658 -0.223537 39 V 0.148252 -0.239199 40 V 0.163247 -0.183419 41 V 0.169346 -0.213332 42 V 0.184627 -0.243094 43 V 0.193215 -0.210228 44 V 0.202731 -0.185524 45 V 0.207505 -0.241327 46 V 0.209047 -0.240920 47 V 0.211137 -0.227791 48 V 0.215978 -0.239472 49 V 0.219405 -0.240654 50 V 0.221921 -0.234868 51 V 0.226234 -0.247093 52 V 0.233685 -0.249049 53 V 0.269971 -0.070469 54 V 0.280104 -0.125984 55 V 0.285789 -0.105890 56 V 0.291398 -0.109245 57 V 0.322462 -0.042688 Total kinetic energy from orbitals=-3.449007178181D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.243 15.569 98.090 20.929 3.372 65.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002700 -0.000001989 -0.000007235 2 6 -0.000012504 -0.000001517 0.000016126 3 6 0.000001498 0.000003408 -0.000003202 4 6 0.000013452 -0.000006956 -0.000003411 5 6 -0.000009613 -0.000000832 0.000010612 6 6 0.000004340 0.000010370 -0.000012402 7 1 0.000001254 0.000000285 -0.000000092 8 1 0.000001274 -0.000000487 -0.000000868 9 6 -0.000000173 0.000002170 0.000001338 10 6 0.000001814 -0.000002397 -0.000003660 11 1 -0.000000176 -0.000000743 0.000000563 12 1 0.000000492 -0.000002101 -0.000002921 13 16 -0.000006945 -0.000003132 0.000017465 14 8 0.000003553 0.000002639 -0.000009502 15 8 -0.000000253 0.000000812 -0.000001945 16 1 -0.000000151 0.000000066 -0.000000171 17 1 -0.000000533 0.000000223 -0.000000160 18 1 -0.000000347 0.000000364 0.000000018 19 1 0.000000321 -0.000000183 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017465 RMS 0.000005555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072622 -1.593545 1.205456 2 6 0 -0.713280 -1.542208 0.050674 3 6 0 -1.611339 -0.372108 -0.163980 4 6 0 -1.103118 0.917479 0.376874 5 6 0 0.163428 0.823530 1.132864 6 6 0 0.519384 -0.378149 1.747010 7 1 0 0.449843 -2.538761 1.582097 8 1 0 1.243464 -0.383117 2.564444 9 6 0 -1.728636 2.089878 0.195098 10 6 0 -2.783254 -0.512105 -0.797313 11 1 0 -0.921820 -2.445371 -0.526669 12 1 0 0.576594 1.762265 1.507003 13 16 0 1.341646 0.376987 -0.765115 14 8 0 0.586591 -0.844267 -1.136244 15 8 0 2.706270 0.486760 -0.347653 16 1 0 -3.137817 -1.452543 -1.194919 17 1 0 -3.473915 0.303885 -0.960687 18 1 0 -2.651581 2.197226 -0.353776 19 1 0 -1.366042 3.024721 0.594289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397784 0.000000 3 C 2.490580 1.490543 0.000000 4 C 2.893813 2.511661 1.487900 0.000000 5 C 2.419869 2.745263 2.502229 1.478001 0.000000 6 C 1.403589 2.398343 2.862149 2.487657 1.395676 7 H 1.085167 2.165925 3.462895 3.976159 3.404239 8 H 2.163990 3.389894 3.948964 3.461713 2.161457 9 C 4.222909 3.774104 2.490798 1.341207 2.462306 10 C 3.651935 2.462720 1.339438 2.499056 3.767285 11 H 2.171354 1.092024 2.214814 3.486835 3.823288 12 H 3.406813 3.834607 3.483501 2.193692 1.091746 13 S 3.062118 2.927720 3.105258 2.751935 2.278140 14 O 2.511800 1.893558 2.449312 2.872001 2.847713 15 O 3.698096 3.996085 4.406034 3.901525 2.961653 16 H 4.011060 2.727256 2.135489 3.496790 4.636519 17 H 4.568407 3.471601 2.135626 2.790384 4.228859 18 H 4.921629 4.231307 2.778418 2.137602 3.467191 19 H 4.875618 4.645261 3.489067 2.134682 2.733968 6 7 8 9 10 6 C 0.000000 7 H 2.168012 0.000000 8 H 1.092024 2.498327 0.000000 9 C 3.681465 5.300362 4.534632 0.000000 10 C 4.171204 4.496871 5.247143 2.977820 0.000000 11 H 3.394126 2.517355 4.300735 4.662659 2.697352 12 H 2.154588 4.303548 2.483055 2.672548 4.665962 13 S 2.749020 3.847896 3.416630 3.644535 4.219754 14 O 2.921461 3.206149 3.786718 3.967613 3.403096 15 O 3.149309 4.239006 3.372951 4.746889 5.597749 16 H 4.815017 4.665083 5.871295 4.057917 1.080847 17 H 4.872702 5.471953 5.928928 2.751656 1.081454 18 H 4.593569 5.982977 5.508680 1.079172 2.748552 19 H 4.057477 5.935110 4.722752 1.079240 4.056375 11 12 13 14 15 11 H 0.000000 12 H 4.907674 0.000000 13 S 3.625720 2.768902 0.000000 14 O 2.282635 3.712258 1.483006 0.000000 15 O 4.668241 3.098739 1.431266 2.624223 0.000000 16 H 2.518514 5.606445 4.857726 3.774210 6.215473 17 H 3.776238 4.962155 4.820085 4.223361 6.213206 18 H 4.957387 3.751373 4.407759 4.510953 5.624260 19 H 5.601409 2.490115 4.023685 4.666539 4.890012 16 17 18 19 16 H 0.000000 17 H 1.803570 0.000000 18 H 3.776873 2.151585 0.000000 19 H 5.136764 3.776775 1.798940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650593 0.9463067 0.8608721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0976520127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.509691 -4.476368 2.274326 Rot= 1.000000 -0.000015 0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604300938573E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000996794 0.000631061 0.000824039 2 6 0.003614963 0.002007848 -0.004321340 3 6 -0.000043295 0.000200633 -0.000290216 4 6 0.000059499 0.000182104 -0.000078565 5 6 0.001950081 0.000166571 -0.003522068 6 6 0.000079265 -0.001349567 0.000043446 7 1 -0.000271166 0.000022642 0.000087267 8 1 -0.000228053 0.000058514 0.000105797 9 6 -0.000090614 0.000057325 0.000179146 10 6 -0.000002155 -0.000192889 0.000226612 11 1 0.000138697 0.000022509 -0.000133899 12 1 0.000058057 -0.000045919 -0.000077396 13 16 -0.001923665 0.001746125 0.003141739 14 8 -0.004085446 -0.002968795 0.003407007 15 8 -0.000208283 -0.000490161 0.000271243 16 1 0.000027275 -0.000006562 -0.000016008 17 1 -0.000044631 -0.000052347 0.000097677 18 1 -0.000034346 0.000001860 0.000059034 19 1 0.000007023 0.000009046 -0.000003515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321340 RMS 0.001392447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005721 at pt 43 Maximum DWI gradient std dev = 0.037952037 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.30318 # 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 0.076655 -1.590534 1.208228 2 6 0 -0.694803 -1.532567 0.030585 3 6 0 -1.611370 -0.370824 -0.165236 4 6 0 -1.103006 0.918266 0.376621 5 6 0 0.173351 0.823145 1.116020 6 6 0 0.519506 -0.383448 1.746854 7 1 0 0.435465 -2.540838 1.588828 8 1 0 1.232688 -0.379861 2.573622 9 6 0 -1.729172 2.090234 0.195848 10 6 0 -2.783556 -0.513038 -0.796398 11 1 0 -0.911028 -2.441809 -0.535741 12 1 0 0.580421 1.759801 1.502030 13 16 0 1.337737 0.379793 -0.759562 14 8 0 0.571936 -0.854483 -1.123377 15 8 0 2.705752 0.485010 -0.346544 16 1 0 -3.136386 -1.453116 -1.196426 17 1 0 -3.477164 0.301702 -0.955089 18 1 0 -2.653545 2.197396 -0.350416 19 1 0 -1.365549 3.025179 0.593772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409025 0.000000 3 C 2.494700 1.492678 0.000000 4 C 2.894348 2.508575 1.487882 0.000000 5 C 2.417375 2.735185 2.500481 1.478122 0.000000 6 C 1.394020 2.395955 2.863020 2.490892 1.404864 7 H 1.084748 2.173071 3.460526 3.975140 3.407145 8 H 2.160195 3.392785 3.948429 3.459395 2.166570 9 C 4.223029 3.771195 2.490193 1.340996 2.464107 10 C 3.655179 2.467028 1.338884 2.499770 3.766434 11 H 2.177525 1.092795 2.217371 3.487028 3.816296 12 H 3.400712 3.825053 3.481851 2.192864 1.091803 13 S 3.056913 2.900461 3.100627 2.745559 2.251703 14 O 2.494686 1.842839 2.432856 2.863226 2.826342 15 O 3.692879 3.971980 4.404869 3.900938 2.943890 16 H 4.015579 2.733714 2.135505 3.497507 4.634989 17 H 4.570572 3.475288 2.134794 2.791098 4.229380 18 H 4.922578 4.230184 2.777800 2.137505 3.468478 19 H 4.874660 4.641134 3.488460 2.134283 2.736769 6 7 8 9 10 6 C 0.000000 7 H 2.164802 0.000000 8 H 1.091873 2.505036 0.000000 9 C 3.685278 5.298384 4.530761 0.000000 10 C 4.170749 4.490365 5.244520 2.978808 0.000000 11 H 3.390209 2.517269 4.302939 4.663046 2.700827 12 H 2.158047 4.303957 2.480306 2.673858 4.665288 13 S 2.744842 3.854752 3.420267 3.639279 4.217056 14 O 2.909098 3.196635 3.785454 3.963182 3.388632 15 O 3.149001 4.249192 3.383089 4.747577 5.597408 16 H 4.813796 4.658208 5.869748 4.058818 1.080860 17 H 4.872710 5.464450 5.924444 2.752994 1.081700 18 H 4.596472 5.979424 5.504095 1.079052 2.749955 19 H 4.062237 5.934167 4.718574 1.079207 4.057375 11 12 13 14 15 11 H 0.000000 12 H 4.902087 0.000000 13 S 3.615035 2.755494 0.000000 14 O 2.250356 3.705039 1.497415 0.000000 15 O 4.656519 3.091820 1.432871 2.636453 0.000000 16 H 2.523140 5.605279 4.854707 3.757040 6.213631 17 H 3.779916 4.962609 4.819503 4.214297 6.215496 18 H 4.959127 3.752543 4.404704 4.507235 5.626220 19 H 5.600924 2.492572 4.017131 4.664143 4.890005 16 17 18 19 16 H 0.000000 17 H 1.803818 0.000000 18 H 3.778241 2.153517 0.000000 19 H 5.137684 3.778256 1.798791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703933 0.9499024 0.8624706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3837546025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000147 0.000001 0.000104 Rot= 1.000000 0.000000 0.000039 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468747828387E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.40D-07 Max=9.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001945649 0.001223598 0.001447223 2 6 0.008458135 0.004523073 -0.009492380 3 6 -0.000098796 0.000511162 -0.000549933 4 6 0.000002070 0.000369590 -0.000115724 5 6 0.004551881 0.000006862 -0.007836003 6 6 0.000185943 -0.002523947 0.000161446 7 1 -0.000605674 -0.000017962 0.000233219 8 1 -0.000486662 0.000137121 0.000311239 9 6 -0.000214255 0.000142400 0.000362511 10 6 -0.000101235 -0.000404210 0.000451798 11 1 0.000367998 0.000124318 -0.000305781 12 1 0.000143239 -0.000106754 -0.000187767 13 16 -0.004500838 0.003882275 0.006877837 14 8 -0.009191160 -0.006712525 0.007679859 15 8 -0.000340641 -0.001069472 0.000696647 16 1 0.000059678 -0.000015320 -0.000051007 17 1 -0.000114864 -0.000097225 0.000211466 18 1 -0.000080772 0.000003633 0.000125035 19 1 0.000020302 0.000023382 -0.000019686 ------------------------------------------------------------------- Cartesian Forces: Max 0.009492380 RMS 0.003115921 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 = 0.000004616 at pt 69 Maximum DWI gradient std dev = 0.012282400 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.60634 # 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 0.080715 -1.587703 1.211196 2 6 0 -0.676448 -1.522817 0.010381 3 6 0 -1.611619 -0.369658 -0.166255 4 6 0 -1.103064 0.918983 0.376481 5 6 0 0.183170 0.822897 1.099265 6 6 0 0.519756 -0.388779 1.747085 7 1 0 0.420342 -2.542986 1.595630 8 1 0 1.221291 -0.376327 2.583279 9 6 0 -1.729662 2.090567 0.196573 10 6 0 -2.783875 -0.513888 -0.795502 11 1 0 -0.901756 -2.438648 -0.543483 12 1 0 0.583927 1.757347 1.497466 13 16 0 1.334085 0.382967 -0.754098 14 8 0 0.557139 -0.865432 -1.111179 15 8 0 2.705373 0.483330 -0.345341 16 1 0 -3.135009 -1.453616 -1.197857 17 1 0 -3.480241 0.299601 -0.949922 18 1 0 -2.655420 2.197530 -0.347258 19 1 0 -1.365012 3.025669 0.593155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421079 0.000000 3 C 2.499000 1.495166 0.000000 4 C 2.895092 2.505677 1.487880 0.000000 5 C 2.415371 2.725250 2.498999 1.478529 0.000000 6 C 1.384685 2.394387 2.864262 2.494462 1.414609 7 H 1.084297 2.180988 3.457811 3.973955 3.410542 8 H 2.156607 3.396419 3.947830 3.456936 2.172125 9 C 4.223339 3.768351 2.489636 1.340747 2.465921 10 C 3.658660 2.471565 1.338260 2.500358 3.765700 11 H 2.183634 1.093743 2.219668 3.487197 3.809640 12 H 3.394780 3.815684 3.480308 2.192123 1.091956 13 S 3.052353 2.873793 3.096639 2.739564 2.225555 14 O 2.478322 1.792146 2.417061 2.855440 2.806487 15 O 3.687928 3.948149 4.404098 3.900642 2.926380 16 H 4.020249 2.740283 2.135388 3.498080 4.633529 17 H 4.573047 3.479174 2.133962 2.791765 4.230081 18 H 4.923739 4.229092 2.777182 2.137356 3.469818 19 H 4.873941 4.637076 3.487946 2.133938 2.739566 6 7 8 9 10 6 C 0.000000 7 H 2.161811 0.000000 8 H 1.091570 2.512246 0.000000 9 C 3.689326 5.296196 4.526594 0.000000 10 C 4.170657 4.483499 5.241797 2.979726 0.000000 11 H 3.386644 2.516870 4.305478 4.663357 2.703809 12 H 2.161547 4.304562 2.477455 2.675080 4.664580 13 S 2.741284 3.862298 3.424519 3.634036 4.214696 14 O 2.897977 3.187431 3.785412 3.959495 3.374256 15 O 3.148927 4.259967 3.393865 4.748307 5.597225 16 H 4.812886 4.650894 5.868125 4.059638 1.080866 17 H 4.873161 5.456619 5.919864 2.754367 1.081914 18 H 4.599675 5.975585 5.499243 1.078991 2.751221 19 H 4.067230 5.933158 4.714141 1.079196 4.058326 11 12 13 14 15 11 H 0.000000 12 H 4.896846 0.000000 13 S 3.606225 2.742480 0.000000 14 O 2.219383 3.699286 1.513160 0.000000 15 O 4.646353 3.085383 1.434429 2.649637 0.000000 16 H 2.527036 5.604064 4.852088 3.739709 6.211972 17 H 3.783092 4.963083 4.819028 4.205204 6.217805 18 H 4.960644 3.753683 4.401625 4.503981 5.628196 19 H 5.600474 2.494952 4.010497 4.662627 4.890020 16 17 18 19 16 H 0.000000 17 H 1.804003 0.000000 18 H 3.779470 2.155381 0.000000 19 H 5.138541 3.779779 1.798706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752262 0.9532629 0.8638992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6471430518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223921465772E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.35D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002887554 0.001751736 0.002073106 2 6 0.013578729 0.007238791 -0.014885354 3 6 -0.000246923 0.000799411 -0.000717755 4 6 -0.000107444 0.000520436 -0.000129903 5 6 0.007310716 -0.000195066 -0.012362437 6 6 0.000351710 -0.003653492 0.000409019 7 1 -0.000996638 -0.000071073 0.000393398 8 1 -0.000784991 0.000235978 0.000559783 9 6 -0.000323761 0.000227953 0.000563316 10 6 -0.000227540 -0.000604106 0.000684494 11 1 0.000532146 0.000200456 -0.000426324 12 1 0.000225469 -0.000165224 -0.000292301 13 16 -0.007036954 0.006661315 0.010825101 14 8 -0.014602961 -0.011150007 0.011700562 15 8 -0.000379368 -0.001671351 0.001220192 16 1 0.000091676 -0.000022639 -0.000084873 17 1 -0.000182432 -0.000146161 0.000317688 18 1 -0.000126492 0.000004070 0.000194078 19 1 0.000037503 0.000038972 -0.000041789 ------------------------------------------------------------------- Cartesian Forces: Max 0.014885354 RMS 0.004938033 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 = 0.000002554 at pt 17 Maximum DWI gradient std dev = 0.006576223 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.90952 # 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 0.084613 -1.585161 1.214039 2 6 0 -0.658081 -1.512995 -0.009727 3 6 0 -1.611982 -0.368573 -0.167137 4 6 0 -1.103227 0.919638 0.376330 5 6 0 0.193084 0.822600 1.082523 6 6 0 0.520147 -0.393798 1.747613 7 1 0 0.404336 -2.545161 1.602462 8 1 0 1.209138 -0.372448 2.593425 9 6 0 -1.730097 2.090887 0.197337 10 6 0 -2.784214 -0.514704 -0.794582 11 1 0 -0.893643 -2.435656 -0.550159 12 1 0 0.587552 1.754885 1.492760 13 16 0 1.330513 0.386471 -0.748608 14 8 0 0.542354 -0.876970 -1.099552 15 8 0 2.705056 0.481627 -0.344047 16 1 0 -3.133581 -1.454077 -1.199275 17 1 0 -3.483297 0.297431 -0.944916 18 1 0 -2.657347 2.197587 -0.344030 19 1 0 -1.364371 3.026230 0.592391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433320 0.000000 3 C 2.503231 1.498134 0.000000 4 C 2.895987 2.502978 1.487843 0.000000 5 C 2.413789 2.715234 2.497760 1.479373 0.000000 6 C 1.376132 2.393547 2.865811 2.498174 1.424408 7 H 1.083833 2.189350 3.454642 3.972528 3.414202 8 H 2.153587 3.400552 3.947079 3.454276 2.177919 9 C 4.223765 3.765642 2.489124 1.340458 2.467941 10 C 3.662049 2.476494 1.337599 2.500819 3.765131 11 H 2.189228 1.094925 2.221610 3.487163 3.803006 12 H 3.389180 3.806324 3.478833 2.191526 1.092270 13 S 3.048211 2.847530 3.092973 2.733650 2.199317 14 O 2.462471 1.741634 2.401880 2.848502 2.787827 15 O 3.683201 3.924408 4.403516 3.900489 2.908844 16 H 4.024679 2.747107 2.135157 3.498485 4.632123 17 H 4.575502 3.483398 2.133149 2.792413 4.231086 18 H 4.924948 4.228148 2.776555 2.137139 3.471397 19 H 4.873492 4.633136 3.487532 2.133684 2.742604 6 7 8 9 10 6 C 0.000000 7 H 2.159362 0.000000 8 H 1.091129 2.519999 0.000000 9 C 3.693320 5.293687 4.521986 0.000000 10 C 4.170872 4.476095 5.238863 2.980633 0.000000 11 H 3.383451 2.516052 4.308205 4.663475 2.706300 12 H 2.164793 4.305345 2.474546 2.676287 4.663880 13 S 2.737998 3.870375 3.429267 3.628661 4.212507 14 O 2.887957 3.178488 3.786452 3.956530 3.360104 15 O 3.148847 4.271259 3.405284 4.749042 5.597120 16 H 4.812283 4.642957 5.866319 4.060427 1.080859 17 H 4.873918 5.448225 5.915027 2.755892 1.082072 18 H 4.602903 5.971298 5.493945 1.079007 2.752384 19 H 4.072165 5.932028 4.709362 1.079207 4.059294 11 12 13 14 15 11 H 0.000000 12 H 4.891635 0.000000 13 S 3.598702 2.729153 0.000000 14 O 2.189388 3.694426 1.529916 0.000000 15 O 4.637204 3.078778 1.435999 2.663429 0.000000 16 H 2.530251 5.602796 4.849625 3.722297 6.210318 17 H 3.785750 4.963693 4.818635 4.196308 6.220184 18 H 4.961863 3.754884 4.398506 4.501311 5.630265 19 H 5.599929 2.497395 4.003624 4.661892 4.890006 16 17 18 19 16 H 0.000000 17 H 1.804101 0.000000 18 H 3.780595 2.157279 0.000000 19 H 5.139390 3.781469 1.798700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797170 0.9564808 0.8652069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8972008379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000205 -0.000001 0.000135 Rot= 1.000000 0.000012 0.000045 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125608215853E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.77D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=7.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003557577 0.002035910 0.002452117 2 6 0.017999333 0.009589862 -0.019412590 3 6 -0.000371965 0.001015513 -0.000835386 4 6 -0.000207054 0.000623227 -0.000214108 5 6 0.009855914 -0.000439884 -0.016369205 6 6 0.000560776 -0.004366647 0.000745221 7 1 -0.001386962 -0.000113824 0.000528462 8 1 -0.001086772 0.000342792 0.000801827 9 6 -0.000386691 0.000305166 0.000800099 10 6 -0.000347221 -0.000791082 0.000937571 11 1 0.000627924 0.000261812 -0.000492581 12 1 0.000321364 -0.000215236 -0.000416168 13 16 -0.009323708 0.009609373 0.014483399 14 8 -0.019139334 -0.015388602 0.014745429 15 8 -0.000437391 -0.002293882 0.001739286 16 1 0.000126721 -0.000030623 -0.000115184 17 1 -0.000248530 -0.000198649 0.000417231 18 1 -0.000173481 -0.000001006 0.000274136 19 1 0.000059499 0.000055782 -0.000069555 ------------------------------------------------------------------- Cartesian Forces: Max 0.019412590 RMS 0.006528420 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 = 0.000006724 at pt 27 Maximum DWI gradient std dev = 0.005467082 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.21272 # 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 0.088215 -1.582953 1.216549 2 6 0 -0.639688 -1.503166 -0.029552 3 6 0 -1.612359 -0.367542 -0.167958 4 6 0 -1.103423 0.920246 0.376070 5 6 0 0.203285 0.822127 1.065644 6 6 0 0.520658 -0.398291 1.748360 7 1 0 0.387263 -2.547307 1.609276 8 1 0 1.196036 -0.368134 2.604100 9 6 0 -1.730474 2.091206 0.198203 10 6 0 -2.784577 -0.515534 -0.793581 11 1 0 -0.886417 -2.432675 -0.556006 12 1 0 0.591683 1.752403 1.487401 13 16 0 1.326881 0.390316 -0.742979 14 8 0 0.527764 -0.889006 -1.088481 15 8 0 2.704724 0.479801 -0.342661 16 1 0 -3.132007 -1.454543 -1.200723 17 1 0 -3.486483 0.295053 -0.939783 18 1 0 -2.659458 2.197533 -0.340446 19 1 0 -1.363574 3.026886 0.591445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445329 0.000000 3 C 2.507197 1.501628 0.000000 4 C 2.896966 2.500501 1.487744 0.000000 5 C 2.412555 2.705004 2.496728 1.480751 0.000000 6 C 1.368669 2.393350 2.867574 2.501871 1.433962 7 H 1.083348 2.197866 3.450858 3.970751 3.417962 8 H 2.151360 3.405041 3.946060 3.451312 2.183832 9 C 4.224228 3.763137 2.488668 1.340141 2.470312 10 C 3.665097 2.481875 1.336937 2.501165 3.764754 11 H 2.194057 1.096364 2.223139 3.486823 3.796173 12 H 3.383997 3.796860 3.477381 2.191101 1.092770 13 S 3.044311 2.821639 3.089358 2.727540 2.172567 14 O 2.447024 1.691587 2.387345 2.842371 2.770111 15 O 3.678615 3.900678 4.402922 3.900326 2.890970 16 H 4.028588 2.754208 2.134831 3.498722 4.630747 17 H 4.577679 3.488030 2.132390 2.793083 4.232485 18 H 4.926055 4.227446 2.775928 2.136844 3.473346 19 H 4.873301 4.629365 3.487224 2.133541 2.746065 6 7 8 9 10 6 C 0.000000 7 H 2.157640 0.000000 8 H 1.090567 2.528356 0.000000 9 C 3.697050 5.290722 4.516764 0.000000 10 C 4.171305 4.467929 5.235575 2.981588 0.000000 11 H 3.380633 2.514726 4.311056 4.663342 2.708298 12 H 2.167631 4.306291 2.471626 2.677542 4.663212 13 S 2.734715 3.878867 3.434429 3.623019 4.210369 14 O 2.878978 3.169794 3.788541 3.954347 3.346349 15 O 3.148580 4.282997 3.417386 4.749751 5.597003 16 H 4.811935 4.634165 5.864207 4.061234 1.080837 17 H 4.874835 5.438991 5.909730 2.757670 1.082173 18 H 4.605926 5.966358 5.487972 1.079102 2.753492 19 H 4.076840 5.930686 4.704099 1.079237 4.060331 11 12 13 14 15 11 H 0.000000 12 H 4.886222 0.000000 13 S 3.592063 2.714847 0.000000 14 O 2.160174 3.690026 1.547457 0.000000 15 O 4.628642 3.071414 1.437607 2.677505 0.000000 16 H 2.532800 5.601462 4.847134 3.704910 6.208493 17 H 3.787892 4.964527 4.818327 4.187874 6.222678 18 H 4.962757 3.756206 4.395334 4.499407 5.632500 19 H 5.599208 2.500015 3.996340 4.661923 4.889912 16 17 18 19 16 H 0.000000 17 H 1.804114 0.000000 18 H 3.781671 2.159306 0.000000 19 H 5.140275 3.783426 1.798768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839874 0.9596338 0.8664299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1408404545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556368026491E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.45D-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 0.003773961 0.002043592 0.002419794 2 6 0.020896458 0.011092089 -0.022134267 3 6 -0.000387300 0.001142629 -0.000930885 4 6 -0.000221437 0.000672160 -0.000413109 5 6 0.011903081 -0.000777917 -0.019330578 6 6 0.000747343 -0.004450966 0.001041611 7 1 -0.001721813 -0.000132910 0.000614843 8 1 -0.001356456 0.000444637 0.000995377 9 6 -0.000389282 0.000364755 0.001078089 10 6 -0.000440789 -0.000969634 0.001210005 11 1 0.000656340 0.000305730 -0.000507677 12 1 0.000437364 -0.000250594 -0.000568232 13 16 -0.011262442 0.012254438 0.017453687 14 8 -0.021766573 -0.018571227 0.016255842 15 8 -0.000586263 -0.002932735 0.002175767 16 1 0.000164282 -0.000040149 -0.000139965 17 1 -0.000310829 -0.000253431 0.000511055 18 1 -0.000221845 -0.000012655 0.000369390 19 1 0.000086198 0.000072188 -0.000100747 ------------------------------------------------------------------- Cartesian Forces: Max 0.022134267 RMS 0.007614652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009394 at pt 28 Maximum DWI gradient std dev = 0.004713137 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.51592 # 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 0.091444 -1.581051 1.218614 2 6 0 -0.621389 -1.493447 -0.048887 3 6 0 -1.612660 -0.366545 -0.168780 4 6 0 -1.103561 0.920820 0.375610 5 6 0 0.213991 0.821375 1.048373 6 6 0 0.521252 -0.402156 1.749237 7 1 0 0.368873 -2.549345 1.616072 8 1 0 1.181711 -0.363264 2.615364 9 6 0 -1.730786 2.091530 0.199242 10 6 0 -2.784964 -0.516434 -0.792433 11 1 0 -0.879925 -2.429643 -0.561185 12 1 0 0.596695 1.749878 1.480889 13 16 0 1.323039 0.394556 -0.737075 14 8 0 0.513635 -0.901462 -1.078053 15 8 0 2.704286 0.477737 -0.341165 16 1 0 -3.130195 -1.455062 -1.202238 17 1 0 -3.489950 0.292330 -0.934223 18 1 0 -2.661888 2.197333 -0.336173 19 1 0 -1.362554 3.027655 0.590279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456833 0.000000 3 C 2.510748 1.505623 0.000000 4 C 2.897939 2.498274 1.487566 0.000000 5 C 2.411566 2.694483 2.495851 1.482715 0.000000 6 C 1.362384 2.393699 2.869432 2.505421 1.443138 7 H 1.082836 2.206270 3.446271 3.968483 3.421699 8 H 2.150023 3.409797 3.944614 3.447875 2.189820 9 C 4.224629 3.760902 2.488278 1.339805 2.473151 10 C 3.667621 2.487664 1.336303 2.501428 3.764576 11 H 2.198034 1.098068 2.224243 3.486145 3.788991 12 H 3.379224 3.787228 3.475904 2.190855 1.093458 13 S 3.040488 2.796240 3.085541 2.720921 2.144758 14 O 2.432029 1.642531 2.373614 2.837106 2.753115 15 O 3.674025 3.876997 4.402108 3.899973 2.872364 16 H 4.031793 2.761485 2.134435 3.498809 4.629362 17 H 4.579372 3.493060 2.131722 2.793835 4.234355 18 H 4.926904 4.227059 2.775315 2.136469 3.475760 19 H 4.873303 4.625821 3.487022 2.133521 2.750094 6 7 8 9 10 6 C 0.000000 7 H 2.156705 0.000000 8 H 1.089905 2.537369 0.000000 9 C 3.700355 5.287125 4.510687 0.000000 10 C 4.171836 4.458734 5.231735 2.982647 0.000000 11 H 3.378173 2.512821 4.314016 4.662963 2.709801 12 H 2.170012 4.307377 2.468734 2.678901 4.662594 13 S 2.731182 3.887709 3.439929 3.616941 4.208166 14 O 2.871051 3.161453 3.791742 3.953088 3.333254 15 O 3.147956 4.295132 3.430246 4.750393 5.596775 16 H 4.811744 4.624262 5.861624 4.062118 1.080808 17 H 4.875758 5.428594 5.903710 2.759805 1.082224 18 H 4.608542 5.960514 5.481011 1.079266 2.754606 19 H 4.081116 5.928998 4.698147 1.079275 4.061491 11 12 13 14 15 11 H 0.000000 12 H 4.880458 0.000000 13 S 3.586096 2.698858 0.000000 14 O 2.131783 3.685741 1.565587 0.000000 15 O 4.620372 3.062705 1.439273 2.691495 0.000000 16 H 2.534654 5.600046 4.844456 3.687735 6.206314 17 H 3.789529 4.965670 4.818110 4.180254 6.225324 18 H 4.963359 3.757697 4.392081 4.498540 5.634968 19 H 5.598295 2.502909 3.988419 4.662764 4.889668 16 17 18 19 16 H 0.000000 17 H 1.804061 0.000000 18 H 3.782773 2.161571 0.000000 19 H 5.141247 3.785753 1.798893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881439 0.9627946 0.8675990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3832959118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103175607721E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003516464 0.001860207 0.002019480 2 6 0.021686349 0.011418874 -0.022543427 3 6 -0.000261875 0.001181605 -0.001011732 4 6 -0.000090221 0.000673347 -0.000724616 5 6 0.013272540 -0.001197384 -0.021020352 6 6 0.000842570 -0.003949436 0.001180328 7 1 -0.001959927 -0.000120693 0.000646008 8 1 -0.001567037 0.000531207 0.001110371 9 6 -0.000329949 0.000396135 0.001391873 10 6 -0.000497682 -0.001143891 0.001492630 11 1 0.000619292 0.000322927 -0.000475200 12 1 0.000566560 -0.000267541 -0.000739060 13 16 -0.012765875 0.014320560 0.019490797 14 8 -0.021856012 -0.020144077 0.015902946 15 8 -0.000858865 -0.003579236 0.002490593 16 1 0.000200687 -0.000051833 -0.000155981 17 1 -0.000364438 -0.000306996 0.000596602 18 1 -0.000269336 -0.000029403 0.000479726 19 1 0.000116753 0.000085629 -0.000130983 ------------------------------------------------------------------- Cartesian Forces: Max 0.022543427 RMS 0.008046315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010600 at pt 19 Maximum DWI gradient std dev = 0.004273810 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.81910 # 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 0.094237 -1.579377 1.220202 2 6 0 -0.603482 -1.484041 -0.067453 3 6 0 -1.612800 -0.365561 -0.169660 4 6 0 -1.103519 0.921378 0.374844 5 6 0 0.225479 0.820254 1.030326 6 6 0 0.521873 -0.405352 1.750138 7 1 0 0.348814 -2.551166 1.622936 8 1 0 1.165757 -0.357656 2.627304 9 6 0 -1.731018 2.091858 0.200556 10 6 0 -2.785380 -0.517472 -0.791052 11 1 0 -0.874157 -2.426613 -0.565759 12 1 0 0.602999 1.747284 1.472674 13 16 0 1.318822 0.399322 -0.730724 14 8 0 0.500375 -0.914277 -1.068507 15 8 0 2.703640 0.475274 -0.339518 16 1 0 -3.128049 -1.455702 -1.203837 17 1 0 -3.493863 0.289100 -0.927904 18 1 0 -2.664796 2.196951 -0.330768 19 1 0 -1.361208 3.028549 0.588848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467636 0.000000 3 C 2.513770 1.510022 0.000000 4 C 2.898797 2.496338 1.487302 0.000000 5 C 2.410706 2.683667 2.495074 1.485301 0.000000 6 C 1.357217 2.394500 2.871243 2.508694 1.451925 7 H 1.082302 2.214281 3.440669 3.965548 3.425327 8 H 2.149580 3.414771 3.942518 3.443707 2.195890 9 C 4.224831 3.759018 2.487960 1.339461 2.476566 10 C 3.669465 2.493697 1.335720 2.501651 3.764598 11 H 2.201193 1.100007 2.224954 3.485167 3.781379 12 H 3.374797 3.777439 3.474355 2.190788 1.094339 13 S 3.036605 2.771685 3.081273 2.713403 2.115154 14 O 2.417746 1.595382 2.361043 2.832908 2.736652 15 O 3.669237 3.853569 4.400853 3.899202 2.852501 16 H 4.034153 2.768684 2.133989 3.498781 4.627917 17 H 4.580396 3.498386 2.131176 2.794759 4.236779 18 H 4.927314 4.227061 2.774728 2.136015 3.478730 19 H 4.873388 4.622591 3.486921 2.133628 2.754823 6 7 8 9 10 6 C 0.000000 7 H 2.156536 0.000000 8 H 1.089166 2.547084 0.000000 9 C 3.703077 5.282664 4.503391 0.000000 10 C 4.172305 4.448193 5.227062 2.983885 0.000000 11 H 3.376059 2.510291 4.317115 4.662406 2.710783 12 H 2.171960 4.308580 2.465895 2.680420 4.662047 13 S 2.727142 3.896923 3.445693 3.610192 4.205784 14 O 2.864302 3.153767 3.796258 3.953035 3.321238 15 O 3.146787 4.307641 3.443964 4.750917 5.596317 16 H 4.811563 4.612946 5.858338 4.063152 1.080782 17 H 4.876505 5.416647 5.896597 2.762424 1.082236 18 H 4.610532 5.953437 5.472599 1.079487 2.755811 19 H 4.084882 5.926781 4.691187 1.079314 4.062838 11 12 13 14 15 11 H 0.000000 12 H 4.874281 0.000000 13 S 3.580820 2.680367 0.000000 14 O 2.104579 3.681309 1.584138 0.000000 15 O 4.612240 3.052006 1.441018 2.704931 0.000000 16 H 2.535714 5.598531 4.841447 3.671092 6.203573 17 H 3.790660 4.967228 4.817984 4.173946 6.228154 18 H 4.963763 3.759400 4.388695 4.499145 5.637761 19 H 5.597243 2.506172 3.979531 4.664568 4.889178 16 17 18 19 16 H 0.000000 17 H 1.803965 0.000000 18 H 3.784009 2.164213 0.000000 19 H 5.142368 3.788580 1.799053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922692 0.9660337 0.8687379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6274291411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000290 0.000002 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150969157777E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.53D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002858861 0.001600158 0.001428780 2 6 0.020089344 0.010422065 -0.020560198 3 6 -0.000014276 0.001141179 -0.001071688 4 6 0.000218889 0.000638690 -0.001123674 5 6 0.013853380 -0.001628135 -0.021396565 6 6 0.000798844 -0.003040933 0.001089983 7 1 -0.002071390 -0.000074490 0.000629342 8 1 -0.001697209 0.000594671 0.001127531 9 6 -0.000211632 0.000388404 0.001732156 10 6 -0.000514809 -0.001311620 0.001772785 11 1 0.000519773 0.000301944 -0.000399395 12 1 0.000692725 -0.000264109 -0.000905116 13 16 -0.013726473 0.015705126 0.020431237 14 8 -0.019211745 -0.019876819 0.013610770 15 8 -0.001250045 -0.004220502 0.002679252 16 1 0.000230109 -0.000065904 -0.000158088 17 1 -0.000402499 -0.000354254 0.000666435 18 1 -0.000311844 -0.000048678 0.000601375 19 1 0.000149998 0.000093209 -0.000154922 ------------------------------------------------------------------- Cartesian Forces: Max 0.021396565 RMS 0.007796255 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= -0.0014280167 Current lowest Hessian eigenvalue = 0.0001626567 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010721 at pt 19 Maximum DWI gradient std dev = 0.004577643 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 2.12222 # 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 0.096489 -1.577823 1.221342 2 6 0 -0.586544 -1.475321 -0.084795 3 6 0 -1.612683 -0.364571 -0.170658 4 6 0 -1.103110 0.921941 0.373614 5 6 0 0.238096 0.818667 1.010991 6 6 0 0.522435 -0.407838 1.750917 7 1 0 0.326656 -2.552596 1.630082 8 1 0 1.147632 -0.351032 2.639986 9 6 0 -1.731131 2.092183 0.202306 10 6 0 -2.785830 -0.518745 -0.789301 11 1 0 -0.869284 -2.423769 -0.569661 12 1 0 0.611110 1.744595 1.462096 13 16 0 1.314021 0.404850 -0.723718 14 8 0 0.488671 -0.927383 -1.060318 15 8 0 2.702639 0.472164 -0.337637 16 1 0 -3.125469 -1.456563 -1.205485 17 1 0 -3.498411 0.285143 -0.920426 18 1 0 -2.668409 2.196326 -0.323563 19 1 0 -1.359364 3.029579 0.587106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477509 0.000000 3 C 2.516130 1.514628 0.000000 4 C 2.899397 2.494764 1.486946 0.000000 5 C 2.409868 2.672669 2.494339 1.488539 0.000000 6 C 1.353050 2.395661 2.872812 2.511509 1.460360 7 H 1.081770 2.221544 3.433824 3.961736 3.428779 8 H 2.149992 3.419916 3.939447 3.438422 2.202062 9 C 4.224639 3.757605 2.487724 1.339113 2.480660 10 C 3.670435 2.499645 1.335202 2.501898 3.764818 11 H 2.203642 1.102085 2.225341 3.483995 3.773346 12 H 3.370647 3.767639 3.472711 2.190914 1.095435 13 S 3.032595 2.748711 3.076276 2.704448 2.082804 14 O 2.404756 1.551763 2.350307 2.830182 2.720625 15 O 3.663998 3.830842 4.398865 3.897679 2.830695 16 H 4.035493 2.775327 2.133503 3.498681 4.626338 17 H 4.580515 3.503781 2.130787 2.795982 4.239870 18 H 4.927026 4.227548 2.774190 2.135479 3.482348 19 H 4.873388 4.619829 3.486922 2.133865 2.760379 6 7 8 9 10 6 C 0.000000 7 H 2.157062 0.000000 8 H 1.088366 2.557497 0.000000 9 C 3.704978 5.277026 4.494315 0.000000 10 C 4.172485 4.435936 5.221136 2.985401 0.000000 11 H 3.374307 2.507138 4.320420 4.661817 2.711182 12 H 2.173534 4.309870 2.463115 2.682160 4.661620 13 S 2.722294 3.906629 3.451601 3.602439 4.203107 14 O 2.859040 3.147351 3.802455 3.954684 3.311012 15 O 3.144797 4.320462 3.458604 4.751244 5.595462 16 H 4.811169 4.599880 5.853994 4.064437 1.080771 17 H 4.876833 5.402683 5.887866 2.765718 1.082221 18 H 4.611575 5.944695 5.462035 1.079756 2.757229 19 H 4.087965 5.923777 4.682721 1.079348 4.064468 11 12 13 14 15 11 H 0.000000 12 H 4.867737 0.000000 13 S 3.576540 2.658342 0.000000 14 O 2.079413 3.676551 1.602918 0.000000 15 O 4.604227 3.038521 1.442862 2.717104 0.000000 16 H 2.535770 5.596912 4.837978 3.655560 6.200000 17 H 3.791246 4.969363 4.817937 4.169726 6.231183 18 H 4.964141 3.761367 4.385118 4.501947 5.641019 19 H 5.596185 2.509892 3.969187 4.667632 4.888291 16 17 18 19 16 H 0.000000 17 H 1.803853 0.000000 18 H 3.785537 2.167433 0.000000 19 H 5.143731 3.792109 1.799229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964116 0.9694228 0.8698628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8726963121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195013177969E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001895428 0.001346450 0.000861688 2 6 0.016258211 0.008185755 -0.016530868 3 6 0.000308703 0.001026587 -0.001101397 4 6 0.000702653 0.000580241 -0.001578320 5 6 0.013546462 -0.001961269 -0.020450883 6 6 0.000595976 -0.001925240 0.000750461 7 1 -0.002032173 0.000004099 0.000580427 8 1 -0.001724891 0.000627876 0.001033640 9 6 -0.000038109 0.000331940 0.002087129 10 6 -0.000496460 -0.001460282 0.002034843 11 1 0.000367756 0.000237157 -0.000288167 12 1 0.000791294 -0.000238833 -0.001030794 13 16 -0.013995319 0.016375650 0.020093240 14 8 -0.014129527 -0.017847553 0.009651796 15 8 -0.001719405 -0.004836296 0.002757333 16 1 0.000244677 -0.000082290 -0.000138745 17 1 -0.000416409 -0.000388438 0.000707920 18 1 -0.000342930 -0.000067450 0.000726943 19 1 0.000184064 0.000091894 -0.000166245 ------------------------------------------------------------------- Cartesian Forces: Max 0.020450883 RMS 0.006962622 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 = 0.000009801 at pt 29 Maximum DWI gradient std dev = 0.005446952 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30295 NET REACTION COORDINATE UP TO THIS POINT = 2.42517 # 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 0.097949 -1.576259 1.222132 2 6 0 -0.571566 -1.467939 -0.100149 3 6 0 -1.612172 -0.363576 -0.171850 4 6 0 -1.102034 0.922533 0.371652 5 6 0 0.252145 0.816544 0.989909 6 6 0 0.522793 -0.409495 1.751341 7 1 0 0.302108 -2.553318 1.637884 8 1 0 1.126835 -0.343027 2.653250 9 6 0 -1.731047 2.092475 0.204759 10 6 0 -2.786330 -0.520390 -0.786968 11 1 0 -0.865692 -2.421478 -0.572672 12 1 0 0.621599 1.741841 1.448456 13 16 0 1.308407 0.411496 -0.715882 14 8 0 0.479680 -0.940616 -1.054290 15 8 0 2.701074 0.468010 -0.335388 16 1 0 -3.122386 -1.457812 -1.206987 17 1 0 -3.503776 0.280187 -0.911341 18 1 0 -2.673033 2.195379 -0.313522 19 1 0 -1.356741 3.030733 0.585046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486073 0.000000 3 C 2.517598 1.519085 0.000000 4 C 2.899524 2.493662 1.486511 0.000000 5 C 2.408986 2.661877 2.493601 1.492406 0.000000 6 C 1.349775 2.397070 2.873822 2.513544 1.468401 7 H 1.081283 2.227580 3.425576 3.956829 3.431959 8 H 2.151177 3.425084 3.934942 3.431499 2.208256 9 C 4.223728 3.756848 2.487600 1.338758 2.485459 10 C 3.670206 2.504944 1.334769 2.502255 3.765238 11 H 2.205521 1.104094 2.225500 3.482817 3.765104 12 H 3.366782 3.758259 3.471010 2.191275 1.096785 13 S 3.028577 2.728681 3.070259 2.693346 2.046820 14 O 2.394130 1.514455 2.342546 2.829569 2.705205 15 O 3.658027 3.809647 4.395722 3.894884 2.806268 16 H 4.035494 2.780625 2.132981 3.498567 4.624555 17 H 4.579359 3.508822 2.130597 2.797686 4.243745 18 H 4.925630 4.228662 2.773760 2.134862 3.486658 19 H 4.873025 4.617796 3.487043 2.134225 2.766777 6 7 8 9 10 6 C 0.000000 7 H 2.158136 0.000000 8 H 1.087531 2.568371 0.000000 9 C 3.705612 5.269815 4.482662 0.000000 10 C 4.172003 4.421669 5.213388 2.987341 0.000000 11 H 3.372981 2.503537 4.323967 4.661438 2.710887 12 H 2.174799 4.311189 2.460379 2.684152 4.661416 13 S 2.716322 3.917011 3.457357 3.593264 4.200039 14 O 2.855787 3.143269 3.810745 3.958808 3.303766 15 O 3.141553 4.333273 3.473897 4.751246 5.593966 16 H 4.810198 4.584821 5.848081 4.066127 1.080792 17 H 4.876351 5.386284 5.876841 2.769952 1.082184 18 H 4.611110 5.933765 5.448324 1.080066 2.759055 19 H 4.089995 5.919617 4.672031 1.079376 4.066524 11 12 13 14 15 11 H 0.000000 12 H 4.861093 0.000000 13 S 3.573927 2.631707 0.000000 14 O 2.057895 3.671439 1.621578 0.000000 15 O 4.596440 3.021417 1.444815 2.726837 0.000000 16 H 2.534497 5.595229 4.833986 3.642209 6.195253 17 H 3.791197 4.972303 4.817940 4.168779 6.234353 18 H 4.964776 3.763624 4.381323 4.508082 5.644936 19 H 5.595359 2.514070 3.956744 4.672417 4.886779 16 17 18 19 16 H 0.000000 17 H 1.803749 0.000000 18 H 3.787612 2.171515 0.000000 19 H 5.145476 3.796635 1.799407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005456 0.9730234 0.8709822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1130492952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232370621659E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000726532 0.001140581 0.000497412 2 6 0.011068491 0.005184830 -0.011400072 3 6 0.000652403 0.000831459 -0.001103335 4 6 0.001297040 0.000506654 -0.002042128 5 6 0.012237198 -0.002052100 -0.018137953 6 6 0.000244529 -0.000789388 0.000203055 7 1 -0.001828256 0.000105577 0.000517378 8 1 -0.001624096 0.000622120 0.000824876 9 6 0.000180076 0.000224364 0.002434309 10 6 -0.000452432 -0.001565391 0.002257660 11 1 0.000193785 0.000140047 -0.000161287 12 1 0.000826900 -0.000190038 -0.001066150 13 16 -0.013379531 0.016261751 0.018222967 14 8 -0.007657405 -0.014527259 0.004905857 15 8 -0.002185943 -0.005389269 0.002745724 16 1 0.000234340 -0.000100371 -0.000088524 17 1 -0.000396379 -0.000400609 0.000704953 18 1 -0.000352142 -0.000081660 0.000841699 19 1 0.000214891 0.000078704 -0.000156441 ------------------------------------------------------------------- Cartesian Forces: Max 0.018222967 RMS 0.005787182 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 = 0.000007798 at pt 33 Maximum DWI gradient std dev = 0.006709776 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 2.72773 # 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 0.098108 -1.574545 1.222774 2 6 0 -0.559788 -1.462755 -0.112571 3 6 0 -1.611063 -0.362648 -0.173357 4 6 0 -1.099881 0.923166 0.368583 5 6 0 0.267406 0.814002 0.967346 6 6 0 0.522685 -0.410088 1.751051 7 1 0 0.275674 -2.552811 1.646800 8 1 0 1.103619 -0.333409 2.666229 9 6 0 -1.730625 2.092672 0.208308 10 6 0 -2.786890 -0.522568 -0.783760 11 1 0 -0.863786 -2.420237 -0.574531 12 1 0 0.634593 1.739231 1.431697 13 16 0 1.301882 0.419604 -0.707381 14 8 0 0.474943 -0.953605 -1.051335 15 8 0 2.698680 0.462248 -0.332594 16 1 0 -3.118934 -1.459706 -1.207763 17 1 0 -3.509960 0.274031 -0.900369 18 1 0 -2.678928 2.194058 -0.299347 19 1 0 -1.352974 3.031913 0.582890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492807 0.000000 3 C 2.517766 1.522863 0.000000 4 C 2.898859 2.493156 1.486042 0.000000 5 C 2.408125 2.652187 2.492861 1.496632 0.000000 6 C 1.347332 2.398530 2.873757 2.514260 1.475723 7 H 1.080894 2.231952 3.416075 3.950747 3.434699 8 H 2.152913 3.429880 3.928563 3.422509 2.214048 9 C 4.221598 3.756978 2.487681 1.338383 2.490635 10 C 3.668249 2.508870 1.334442 2.502806 3.765836 11 H 2.206975 1.105709 2.225543 3.481888 3.757298 12 H 3.363417 3.750203 3.469447 2.191934 1.098406 13 S 3.025095 2.713465 3.063062 2.679503 2.007585 14 O 2.387288 1.487004 2.339124 2.831697 2.691204 15 O 3.651119 3.790998 4.390866 3.890137 2.779329 16 H 4.033616 2.783645 2.132418 3.498503 4.622570 17 H 4.576366 3.512914 2.130661 2.800017 4.248344 18 H 4.922515 4.230594 2.773617 2.134171 3.491411 19 H 4.871812 4.616801 3.487343 2.134666 2.773547 6 7 8 9 10 6 C 0.000000 7 H 2.159432 0.000000 8 H 1.086699 2.578851 0.000000 9 C 3.704223 5.260704 4.467682 0.000000 10 C 4.170276 4.405543 5.203294 2.989878 0.000000 11 H 3.372141 2.500052 4.327593 4.661608 2.709845 12 H 2.175794 4.312391 2.457618 2.686235 4.661601 13 S 2.709137 3.928170 3.462309 3.582421 4.196615 14 O 2.855006 3.142786 3.821016 3.966236 3.301053 15 O 3.136480 4.345060 3.488586 4.750747 5.591503 16 H 4.808084 4.568017 5.840061 4.068421 1.080861 17 H 4.874451 5.367507 5.862996 2.775366 1.082126 18 H 4.608257 5.920298 5.430506 1.080403 2.761588 19 H 4.090240 5.913843 4.658384 1.079401 4.069174 11 12 13 14 15 11 H 0.000000 12 H 4.855024 0.000000 13 S 3.573858 2.600451 0.000000 14 O 2.042192 3.666374 1.639461 0.000000 15 O 4.588946 3.000644 1.446835 2.732441 0.000000 16 H 2.531659 5.593649 4.829679 3.632707 6.189060 17 H 3.790447 4.976210 4.817910 4.172450 6.237388 18 H 4.966104 3.766006 4.377445 4.518868 5.649685 19 H 5.595075 2.518317 3.941728 4.679351 4.884382 16 17 18 19 16 H 0.000000 17 H 1.803673 0.000000 18 H 3.790623 2.176775 0.000000 19 H 5.147785 3.802441 1.799582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044949 0.9768374 0.8720994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3361304980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000423 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262000769332E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.59D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000480337 0.001005958 0.000397539 2 6 0.006259399 0.002379852 -0.006769254 3 6 0.000966338 0.000555605 -0.001112452 4 6 0.001819364 0.000422505 -0.002420070 5 6 0.009898690 -0.001745528 -0.014503843 6 6 -0.000200304 0.000171288 -0.000407724 7 1 -0.001485383 0.000202496 0.000452303 8 1 -0.001379154 0.000567706 0.000533595 9 6 0.000402767 0.000087396 0.002721023 10 6 -0.000390732 -0.001598559 0.002413670 11 1 0.000059023 0.000045064 -0.000060012 12 1 0.000757840 -0.000119279 -0.000957201 13 16 -0.011727706 0.015216368 0.014638086 14 8 -0.001738525 -0.010845614 0.000974820 15 8 -0.002523177 -0.005812701 0.002652108 16 1 0.000190284 -0.000118746 -0.000002248 17 1 -0.000337030 -0.000381542 0.000648071 18 1 -0.000324550 -0.000084586 0.000916124 19 1 0.000233193 0.000052316 -0.000114534 ------------------------------------------------------------------- Cartesian Forces: Max 0.015216368 RMS 0.004572981 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 = 0.000005164 at pt 33 Maximum DWI gradient std dev = 0.007470983 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30211 NET REACTION COORDINATE UP TO THIS POINT = 3.02984 # 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 0.096296 -1.572506 1.223541 2 6 0 -0.551458 -1.460143 -0.121962 3 6 0 -1.609082 -0.361949 -0.175411 4 6 0 -1.096385 0.923819 0.364071 5 6 0 0.282582 0.811618 0.945049 6 6 0 0.521741 -0.409376 1.749716 7 1 0 0.248850 -2.550526 1.657070 8 1 0 1.079719 -0.322499 2.677267 9 6 0 -1.729723 2.092717 0.213380 10 6 0 -2.787508 -0.525430 -0.779340 11 1 0 -0.863200 -2.420310 -0.575502 12 1 0 0.648820 1.737267 1.413574 13 16 0 1.294728 0.429227 -0.699120 14 8 0 0.475373 -0.965978 -1.051465 15 8 0 2.695257 0.454224 -0.329108 16 1 0 -3.115684 -1.462576 -1.206626 17 1 0 -3.516573 0.266760 -0.887616 18 1 0 -2.685990 2.192535 -0.280148 19 1 0 -1.347840 3.032857 0.581446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497528 0.000000 3 C 2.516114 1.525601 0.000000 4 C 2.897036 2.493281 1.485631 0.000000 5 C 2.407553 2.644813 2.492205 1.500558 0.000000 6 C 1.345636 2.399801 2.872067 2.513116 1.481726 7 H 1.080621 2.234811 3.405843 3.943675 3.436877 8 H 2.154752 3.433752 3.920329 3.411688 2.218609 9 C 4.217657 3.758135 2.488192 1.337964 2.495181 10 C 3.663909 2.511127 1.334220 2.503519 3.766520 11 H 2.208158 1.106708 2.225593 3.481432 3.751034 12 H 3.360951 3.744593 3.468387 2.192920 1.100214 13 S 3.023210 2.703929 3.054888 2.663159 1.968236 14 O 2.384791 1.470563 2.340358 2.836458 2.680128 15 O 3.643206 3.774767 4.383731 3.882984 2.751765 16 H 4.029220 2.784198 2.131814 3.498505 4.620593 17 H 4.570854 3.515726 2.130970 2.802812 4.253130 18 H 4.917086 4.233594 2.774183 2.133426 3.495778 19 H 4.869002 4.616931 3.487949 2.135070 2.779277 6 7 8 9 10 6 C 0.000000 7 H 2.160457 0.000000 8 H 1.085927 2.587518 0.000000 9 C 3.699985 5.249638 4.449379 0.000000 10 C 4.166620 4.388232 5.190834 2.993175 0.000000 11 H 3.371729 2.497596 4.330849 4.662683 2.708336 12 H 2.176515 4.313286 2.454634 2.687802 4.662298 13 S 2.701400 3.940103 3.465733 3.570317 4.193144 14 O 2.856321 3.146151 3.831806 3.977172 3.303715 15 O 3.129135 4.354116 3.500221 4.749675 5.587768 16 H 4.804170 4.550218 5.829735 4.071537 1.080979 17 H 4.870386 5.347049 5.846496 2.781932 1.082046 18 H 4.602155 5.904467 5.408537 1.080731 2.765291 19 H 4.087683 5.905975 4.641543 1.079431 4.072565 11 12 13 14 15 11 H 0.000000 12 H 4.850575 0.000000 13 S 3.576562 2.567419 0.000000 14 O 2.033077 3.662518 1.655924 0.000000 15 O 4.581078 2.978430 1.448798 2.732518 0.000000 16 H 2.527698 5.592490 4.825786 3.628551 6.181521 17 H 3.789215 4.980800 4.817732 4.181163 6.239704 18 H 4.968716 3.767881 4.373889 4.534904 5.655259 19 H 5.595572 2.521436 3.924525 4.688409 4.881095 16 17 18 19 16 H 0.000000 17 H 1.803630 0.000000 18 H 3.795107 2.183460 0.000000 19 H 5.150863 3.809572 1.799759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079366 0.9807788 0.8732374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5326307998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000442 -0.000007 0.000362 Rot= 1.000000 0.000084 -0.000010 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284509393850E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001445737 0.000954321 0.000429809 2 6 0.003326508 0.000644360 -0.003889830 3 6 0.001206279 0.000257963 -0.001188792 4 6 0.001980571 0.000336366 -0.002551055 5 6 0.006853775 -0.001019938 -0.010028067 6 6 -0.000635307 0.000788932 -0.000827348 7 1 -0.001097650 0.000257097 0.000378389 8 1 -0.001026060 0.000462430 0.000252426 9 6 0.000534642 -0.000020042 0.002859217 10 6 -0.000313192 -0.001554612 0.002475613 11 1 0.000017845 -0.000013077 -0.000025997 12 1 0.000571601 -0.000039968 -0.000700424 13 16 -0.009148970 0.013160531 0.009697299 14 8 0.001944056 -0.007677405 -0.000860338 15 8 -0.002608566 -0.006020327 0.002444413 16 1 0.000116399 -0.000135273 0.000107160 17 1 -0.000249763 -0.000331091 0.000553090 18 1 -0.000250751 -0.000067239 0.000906803 19 1 0.000224321 0.000016974 -0.000032365 ------------------------------------------------------------------- Cartesian Forces: Max 0.013160531 RMS 0.003451727 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 = 0.000003187 at pt 33 Maximum DWI gradient std dev = 0.007822224 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30202 NET REACTION COORDINATE UP TO THIS POINT = 3.33186 # 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 0.092012 -1.569854 1.224576 2 6 0 -0.545015 -1.459437 -0.129703 3 6 0 -1.605879 -0.361620 -0.178513 4 6 0 -1.091820 0.924473 0.358065 5 6 0 0.295702 0.810407 0.925609 6 6 0 0.519537 -0.407270 1.747390 7 1 0 0.222641 -2.546228 1.668410 8 1 0 1.057381 -0.311251 2.685127 9 6 0 -1.728405 2.092666 0.220410 10 6 0 -2.788185 -0.529193 -0.773285 11 1 0 -0.862255 -2.421389 -0.576823 12 1 0 0.661612 1.736629 1.397400 13 16 0 1.287557 0.440101 -0.692590 14 8 0 0.480670 -0.977691 -1.053283 15 8 0 2.690735 0.443095 -0.324867 16 1 0 -3.113567 -1.466869 -1.201896 17 1 0 -3.523096 0.258578 -0.873043 18 1 0 -2.693619 2.191470 -0.256167 19 1 0 -1.341596 3.033160 0.582513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500689 0.000000 3 C 2.512235 1.527422 0.000000 4 C 2.893781 2.493981 1.485331 0.000000 5 C 2.407596 2.640584 2.491735 1.503441 0.000000 6 C 1.344513 2.400793 2.868550 2.510027 1.485989 7 H 1.080443 2.236877 3.395162 3.935807 3.438617 8 H 2.156207 3.436462 3.911000 3.400190 2.221300 9 C 4.211451 3.760376 2.489511 1.337484 2.497699 10 C 3.656496 2.512243 1.334047 2.504147 3.767112 11 H 2.209248 1.107208 2.225821 3.481596 3.747356 12 H 3.359635 3.742036 3.468092 2.194160 1.101982 13 S 3.024033 2.698779 3.046145 2.645736 1.933771 14 O 2.385446 1.461886 2.344878 2.843036 2.673485 15 O 3.634019 3.758696 4.373771 3.873737 2.726681 16 H 4.021705 2.783363 2.131199 3.498493 4.619023 17 H 4.562037 3.517541 2.131370 2.805378 4.257098 18 H 4.909165 4.238115 2.776234 2.132680 3.498567 19 H 4.863663 4.617924 3.489059 2.135257 2.781922 6 7 8 9 10 6 C 0.000000 7 H 2.160909 0.000000 8 H 1.085286 2.593381 0.000000 9 C 3.692504 5.236661 4.428797 0.000000 10 C 4.160492 4.369826 5.176533 2.997450 0.000000 11 H 3.371646 2.496729 4.333360 4.665028 2.707067 12 H 2.176920 4.313815 2.451262 2.687796 4.663360 13 S 2.694697 3.953040 3.467921 3.558168 4.190193 14 O 2.858436 3.151904 3.840891 3.991164 3.311339 15 O 3.119530 4.358978 3.506700 4.748390 5.582561 16 H 4.797966 4.531441 5.817319 4.075771 1.081118 17 H 4.863425 5.325078 5.828039 2.789343 1.081956 18 H 4.592609 5.886794 5.383755 1.080984 2.770986 19 H 4.081337 5.895386 4.621813 1.079476 4.076907 11 12 13 14 15 11 H 0.000000 12 H 4.848592 0.000000 13 S 3.580952 2.537883 0.000000 14 O 2.028479 3.661436 1.670718 0.000000 15 O 4.570830 2.959184 1.450565 2.726464 0.000000 16 H 2.523932 5.592022 4.823465 3.630416 6.173091 17 H 3.788146 4.985110 4.817457 4.194161 6.240692 18 H 4.973448 3.768122 4.371214 4.555775 5.661519 19 H 5.596958 2.521483 3.906697 4.699298 4.877650 16 17 18 19 16 H 0.000000 17 H 1.803614 0.000000 18 H 3.801868 2.191949 0.000000 19 H 5.155022 3.817838 1.799942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105448 0.9847103 0.8744385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7045865631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000438 -0.000002 0.000484 Rot= 1.000000 0.000074 -0.000045 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300933488535E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001910775 0.000948898 0.000393555 2 6 0.002102368 -0.000001816 -0.002518912 3 6 0.001312675 0.000050235 -0.001335457 4 6 0.001611053 0.000280695 -0.002292321 5 6 0.003819113 -0.000144392 -0.005705108 6 6 -0.000960798 0.001029150 -0.000856356 7 1 -0.000761913 0.000259751 0.000278729 8 1 -0.000663982 0.000323733 0.000072229 9 6 0.000455279 -0.000043840 0.002768986 10 6 -0.000233566 -0.001458242 0.002416283 11 1 0.000053807 -0.000028902 -0.000050820 12 1 0.000326000 0.000023633 -0.000390506 13 16 -0.006107802 0.010274825 0.004583321 14 8 0.003452218 -0.005133820 -0.000943614 15 8 -0.002398711 -0.005924023 0.002055411 16 1 0.000036438 -0.000145955 0.000205301 17 1 -0.000161998 -0.000266373 0.000454153 18 1 -0.000145314 -0.000026891 0.000780834 19 1 0.000175909 -0.000016666 0.000084290 ------------------------------------------------------------------- Cartesian Forces: Max 0.010274825 RMS 0.002454416 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 = 0.000002019 at pt 33 Maximum DWI gradient std dev = 0.009028412 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30174 NET REACTION COORDINATE UP TO THIS POINT = 3.63360 # 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 0.085370 -1.566277 1.225664 2 6 0 -0.538638 -1.459432 -0.137230 3 6 0 -1.601245 -0.361567 -0.183313 4 6 0 -1.087288 0.925220 0.351172 5 6 0 0.304860 0.811280 0.911298 6 6 0 0.515653 -0.403843 1.744757 7 1 0 0.197566 -2.540164 1.679574 8 1 0 1.038025 -0.301032 2.689974 9 6 0 -1.727308 2.092755 0.229609 10 6 0 -2.789003 -0.534144 -0.765233 11 1 0 -0.858858 -2.422674 -0.580072 12 1 0 0.670143 1.737842 1.386117 13 16 0 1.281291 0.451432 -0.689271 14 8 0 0.490222 -0.988248 -1.055101 15 8 0 2.685374 0.428090 -0.320138 16 1 0 -3.113429 -1.473075 -1.192127 17 1 0 -3.529334 0.249510 -0.856203 18 1 0 -2.700778 2.192032 -0.229959 19 1 0 -1.335694 3.032399 0.588982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502758 0.000000 3 C 2.506235 1.528582 0.000000 4 C 2.889191 2.495219 1.485142 0.000000 5 C 2.408273 2.639513 2.491381 1.504926 0.000000 6 C 1.343821 2.401598 2.863651 2.505576 1.488493 7 H 1.080314 2.238472 3.384133 3.927390 3.440049 8 H 2.156989 3.438144 3.901947 3.389786 2.222264 9 C 4.203147 3.763713 2.492005 1.336989 2.497316 10 C 3.645681 2.512905 1.333860 2.504384 3.767348 11 H 2.210355 1.107469 2.226369 3.482498 3.746583 12 H 3.359302 3.742231 3.468405 2.195456 1.103359 13 S 3.027929 2.695977 3.037429 2.630050 1.909117 14 O 2.387449 1.457071 2.350953 2.850877 2.671962 15 O 3.623124 3.740381 4.360893 3.864036 2.707419 16 H 4.010824 2.782542 2.130694 3.498405 4.618157 17 H 4.549433 3.518759 2.131601 2.806764 4.259189 18 H 4.899627 4.244600 2.780650 2.132105 3.498972 19 H 4.855163 4.619440 3.490839 2.135055 2.780049 6 7 8 9 10 6 C 0.000000 7 H 2.160855 0.000000 8 H 1.084840 2.596342 0.000000 9 C 3.682329 5.222210 4.408025 0.000000 10 C 4.151841 4.349804 5.161293 3.002916 0.000000 11 H 3.371913 2.497166 4.335059 4.668928 2.706712 12 H 2.176994 4.314021 2.447935 2.685376 4.664324 13 S 2.691132 3.966804 3.470545 3.548232 4.188607 14 O 2.860311 3.157933 3.846809 4.007555 3.323184 15 O 3.108632 4.358735 3.508013 4.748168 5.576093 16 H 4.789444 4.510879 5.803357 4.081398 1.081241 17 H 4.853224 5.301154 5.808549 2.797112 1.081887 18 H 4.580774 5.868594 5.359106 1.081065 2.779629 19 H 4.070757 5.881644 4.600051 1.079556 4.082430 11 12 13 14 15 11 H 0.000000 12 H 4.849087 0.000000 13 S 3.585060 2.517059 0.000000 14 O 2.025648 3.663806 1.682943 0.000000 15 O 4.555877 2.947526 1.451983 2.713831 0.000000 16 H 2.521792 5.592204 4.823915 3.638699 6.164488 17 H 3.787910 4.987859 4.817754 4.210515 6.240341 18 H 4.981040 3.765779 4.370072 4.580122 5.668355 19 H 5.599275 2.516880 3.891520 4.711960 4.876260 16 17 18 19 16 H 0.000000 17 H 1.803642 0.000000 18 H 3.811700 2.202743 0.000000 19 H 5.160619 3.826890 1.800093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121105 0.9882773 0.8756337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8493504654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000432 0.000005 0.000633 Rot= 1.000000 0.000041 -0.000080 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312555269928E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001811029 0.000917448 0.000234015 2 6 0.001619237 -0.000010078 -0.001821086 3 6 0.001192930 0.000005482 -0.001422925 4 6 0.000896327 0.000298252 -0.001700010 5 6 0.001607666 0.000449769 -0.002675214 6 6 -0.001124454 0.000996146 -0.000565739 7 1 -0.000504601 0.000222319 0.000165698 8 1 -0.000397991 0.000197006 0.000012762 9 6 0.000131928 -0.000005857 0.002447531 10 6 -0.000178952 -0.001327885 0.002211308 11 1 0.000099803 -0.000016072 -0.000084001 12 1 0.000126919 0.000052119 -0.000166678 13 16 -0.003313154 0.007094368 0.000951618 14 8 0.003664643 -0.003051396 -0.000450816 15 8 -0.001924674 -0.005446266 0.001480655 16 1 -0.000014405 -0.000143459 0.000252764 17 1 -0.000100680 -0.000212855 0.000372316 18 1 -0.000061493 0.000017225 0.000559447 19 1 0.000091979 -0.000036265 0.000198355 ------------------------------------------------------------------- Cartesian Forces: Max 0.007094368 RMS 0.001698870 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 = 0.000000952 at pt 33 Maximum DWI gradient std dev = 0.009985781 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30119 NET REACTION COORDINATE UP TO THIS POINT = 3.93479 # 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 0.077621 -1.561755 1.226291 2 6 0 -0.531666 -1.458846 -0.144975 3 6 0 -1.595727 -0.361346 -0.189802 4 6 0 -1.084263 0.926366 0.344620 5 6 0 0.309565 0.814128 0.902141 6 6 0 0.509986 -0.399365 1.742753 7 1 0 0.175079 -2.533157 1.688569 8 1 0 1.021083 -0.292455 2.693374 9 6 0 -1.727799 2.093180 0.240481 10 6 0 -2.790155 -0.540345 -0.755431 11 1 0 -0.852376 -2.423078 -0.585774 12 1 0 0.673800 1.740741 1.379495 13 16 0 1.276965 0.461751 -0.689199 14 8 0 0.502803 -0.996421 -1.056149 15 8 0 2.680143 0.409591 -0.315732 16 1 0 -3.115012 -1.481252 -1.177842 17 1 0 -3.535772 0.239278 -0.837065 18 1 0 -2.707008 2.194607 -0.205991 19 1 0 -1.333003 3.030554 0.602697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504058 0.000000 3 C 2.499278 1.529295 0.000000 4 C 2.884105 2.496859 1.485060 0.000000 5 C 2.409086 2.640177 2.490826 1.505384 0.000000 6 C 1.343438 2.402303 2.858363 2.500793 1.489753 7 H 1.080195 2.239535 3.373544 3.919240 3.441057 8 H 2.157215 3.439145 3.894245 3.381515 2.222454 9 C 4.194033 3.767785 2.495453 1.336578 2.494919 10 C 3.632442 2.513379 1.333655 2.504281 3.767016 11 H 2.211413 1.107656 2.227128 3.483989 3.747466 12 H 3.359372 3.743597 3.468748 2.196578 1.104149 13 S 3.033497 2.693700 3.029727 2.619169 1.895361 14 O 2.389542 1.454029 2.357478 2.859727 2.674009 15 O 3.610701 3.719668 4.346639 3.856666 2.695646 16 H 3.997404 2.782264 2.130408 3.498350 4.617664 17 H 4.534067 3.519555 2.131542 2.806842 4.259331 18 H 4.890383 4.252477 2.787132 2.131880 3.497626 19 H 4.844381 4.621241 3.493145 2.134498 2.774930 6 7 8 9 10 6 C 0.000000 7 H 2.160595 0.000000 8 H 1.084587 2.597326 0.000000 9 C 3.671142 5.207774 4.389110 0.000000 10 C 4.141465 4.328632 5.145992 3.009302 0.000000 11 H 3.372460 2.498083 4.336152 4.673933 2.707112 12 H 2.176889 4.313984 2.445561 2.681277 4.664788 13 S 2.691500 3.979625 3.475069 3.543229 4.189278 14 O 2.861884 3.162663 3.850078 4.025229 3.337965 15 O 3.098605 4.353428 3.507146 4.751190 5.569549 16 H 4.779222 4.488599 5.788508 4.088100 1.081327 17 H 4.840607 5.275949 5.788925 2.804785 1.081860 18 H 4.568954 5.852140 5.337645 1.080960 2.790836 19 H 4.057176 5.865860 4.577667 1.079692 4.088902 11 12 13 14 15 11 H 0.000000 12 H 4.850658 0.000000 13 S 3.587064 2.505817 0.000000 14 O 2.023144 3.667922 1.691226 0.000000 15 O 4.536037 2.944685 1.452965 2.695533 0.000000 16 H 2.521329 5.592522 4.827369 3.652185 6.156488 17 H 3.788390 4.988789 4.820144 4.229070 6.240063 18 H 4.990682 3.761598 4.371306 4.605248 5.676242 19 H 5.602282 2.508842 3.883256 4.726360 4.880400 16 17 18 19 16 H 0.000000 17 H 1.803716 0.000000 18 H 3.823990 2.215494 0.000000 19 H 5.167423 3.836186 1.800187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130192 0.9909120 0.8765523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9573033139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000443 0.000009 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320878295707E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.25D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.42D-07 Max=9.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001361760 0.000824902 0.000032176 2 6 0.001279858 0.000186959 -0.001360568 3 6 0.000855761 0.000073811 -0.001300092 4 6 0.000275011 0.000363905 -0.001094283 5 6 0.000500448 0.000615266 -0.001257012 6 6 -0.001120220 0.000871544 -0.000259693 7 1 -0.000316208 0.000164355 0.000075874 8 1 -0.000262094 0.000123450 0.000013971 9 6 -0.000286389 0.000010077 0.002008007 10 6 -0.000149211 -0.001161357 0.001887761 11 1 0.000110262 0.000006230 -0.000091087 12 1 0.000029710 0.000054241 -0.000075114 13 16 -0.001271423 0.004363123 -0.000448269 14 8 0.003141220 -0.001543569 -0.000154406 15 8 -0.001290299 -0.004634200 0.000885147 16 1 -0.000020625 -0.000125453 0.000239483 17 1 -0.000069956 -0.000181975 0.000304860 18 1 -0.000045650 0.000032409 0.000345853 19 1 0.000001562 -0.000043718 0.000247395 ------------------------------------------------------------------- Cartesian Forces: Max 0.004634200 RMS 0.001191511 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 = 0.000000324 at pt 26 Maximum DWI gradient std dev = 0.010279757 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30162 NET REACTION COORDINATE UP TO THIS POINT = 4.23641 # 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 0.070287 -1.556438 1.225969 2 6 0 -0.524421 -1.456941 -0.152918 3 6 0 -1.590373 -0.360527 -0.197066 4 6 0 -1.083236 0.928242 0.338944 5 6 0 0.311218 0.818217 0.895650 6 6 0 0.502802 -0.393946 1.741528 7 1 0 0.156377 -2.525859 1.694373 8 1 0 1.004231 -0.284385 2.696818 9 6 0 -1.731233 2.093701 0.252360 10 6 0 -2.791827 -0.547639 -0.744446 11 1 0 -0.844113 -2.421972 -0.593137 12 1 0 0.674410 1.744876 1.374554 13 16 0 1.275194 0.470078 -0.690626 14 8 0 0.516317 -1.001646 -1.056939 15 8 0 2.676322 0.388723 -0.312236 16 1 0 -3.116965 -1.491078 -1.161095 17 1 0 -3.543296 0.227329 -0.816107 18 1 0 -2.713937 2.197510 -0.185447 19 1 0 -1.335826 3.028115 0.621965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504960 0.000000 3 C 2.492593 1.529812 0.000000 4 C 2.879420 2.498660 1.485065 0.000000 5 C 2.409594 2.640858 2.489882 1.505499 0.000000 6 C 1.343227 2.402930 2.853182 2.496185 1.490488 7 H 1.080089 2.240214 3.364125 3.912115 3.441625 8 H 2.157260 3.439864 3.887458 3.374545 2.222657 9 C 4.185320 3.771963 2.499012 1.336298 2.492446 10 C 3.618274 2.513536 1.333465 2.504245 3.766214 11 H 2.212334 1.107826 2.227854 3.485669 3.748346 12 H 3.359422 3.744596 3.468710 2.197430 1.104515 13 S 3.038405 2.690938 3.024067 2.613832 1.888577 14 O 2.391318 1.451786 2.364013 2.869063 2.677045 15 O 3.597380 3.698191 4.333512 3.853490 2.690199 16 H 3.982577 2.781882 2.130254 3.498468 4.616869 17 H 4.517729 3.519971 2.131360 2.806656 4.258702 18 H 4.882225 4.260288 2.793937 2.131951 3.496110 19 H 4.833228 4.623261 3.495497 2.133862 2.769712 6 7 8 9 10 6 C 0.000000 7 H 2.160391 0.000000 8 H 1.084442 2.597684 0.000000 9 C 3.660181 5.194498 4.371891 0.000000 10 C 4.130166 4.307331 5.130464 3.015818 0.000000 11 H 3.373089 2.498895 4.336987 4.679011 2.707325 12 H 2.176850 4.313910 2.444394 2.677334 4.664824 13 S 2.694161 3.989438 3.481008 3.544570 4.192768 14 O 2.863722 3.165834 3.852690 4.043132 3.353743 15 O 3.091069 4.344122 3.507616 4.759439 5.564552 16 H 4.767770 4.465337 5.772682 4.094966 1.081383 17 H 4.826841 5.250728 5.769099 2.812212 1.081858 18 H 4.558102 5.838034 5.319025 1.080814 2.802569 19 H 4.042830 5.850073 4.555605 1.079853 4.095489 11 12 13 14 15 11 H 0.000000 12 H 4.851838 0.000000 13 S 3.586769 2.500204 0.000000 14 O 2.020694 3.671585 1.695892 0.000000 15 O 4.513576 2.948231 1.453601 2.674571 0.000000 16 H 2.520912 5.592444 4.833066 3.667578 6.149503 17 H 3.788681 4.989087 4.826232 4.248392 6.242082 18 H 5.000207 3.757576 4.376345 4.629108 5.687062 19 H 5.605506 2.500828 3.883796 4.742164 4.892489 16 17 18 19 16 H 0.000000 17 H 1.803801 0.000000 18 H 3.836666 2.228717 0.000000 19 H 5.174443 3.845175 1.800280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142803 0.9922716 0.8768741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0272083588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000497 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326938869707E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867043 0.000703620 -0.000129366 2 6 0.000925132 0.000317144 -0.001007182 3 6 0.000460550 0.000133608 -0.001002975 4 6 -0.000064398 0.000405511 -0.000693189 5 6 0.000088098 0.000578289 -0.000746235 6 6 -0.000978930 0.000758101 -0.000117720 7 1 -0.000184916 0.000113150 0.000021989 8 1 -0.000198908 0.000091395 0.000013084 9 6 -0.000615295 -0.000046370 0.001564414 10 6 -0.000123703 -0.000955370 0.001517613 11 1 0.000089522 0.000021071 -0.000076156 12 1 -0.000002115 0.000051057 -0.000051827 13 16 0.000078015 0.002414241 -0.000487462 14 8 0.002235785 -0.000618699 -0.000147013 15 8 -0.000657568 -0.003669007 0.000471173 16 1 -0.000006789 -0.000100679 0.000194361 17 1 -0.000049019 -0.000161065 0.000240383 18 1 -0.000063796 0.000012800 0.000218891 19 1 -0.000064623 -0.000048797 0.000217216 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669007 RMS 0.000833206 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 = 0.000000160 at pt 25 Maximum DWI gradient std dev = 0.012475724 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30205 NET REACTION COORDINATE UP TO THIS POINT = 4.53846 # 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 0.064249 -1.550333 1.224429 2 6 0 -0.517618 -1.453762 -0.160914 3 6 0 -1.586062 -0.359140 -0.204012 4 6 0 -1.083882 0.930856 0.333861 5 6 0 0.311282 0.823283 0.889650 6 6 0 0.494706 -0.387418 1.740445 7 1 0 0.141922 -2.518268 1.697165 8 1 0 0.986503 -0.275518 2.700330 9 6 0 -1.738380 2.093665 0.264842 10 6 0 -2.794167 -0.555756 -0.732726 11 1 0 -0.835730 -2.419528 -0.601051 12 1 0 0.673439 1.750276 1.369054 13 16 0 1.276444 0.476130 -0.691951 14 8 0 0.528447 -1.003901 -1.058490 15 8 0 2.674932 0.366483 -0.309307 16 1 0 -3.118541 -1.502140 -1.143368 17 1 0 -3.552179 0.213672 -0.794288 18 1 0 -2.723979 2.198176 -0.166004 19 1 0 -1.344829 3.025494 0.643188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505679 0.000000 3 C 2.486546 1.530237 0.000000 4 C 2.875347 2.500372 1.485121 0.000000 5 C 2.409804 2.641153 2.488802 1.505642 0.000000 6 C 1.343107 2.403550 2.848036 2.491639 1.491071 7 H 1.080005 2.240675 3.355926 3.906105 3.441907 8 H 2.157311 3.440546 3.880759 3.367790 2.223027 9 C 4.177200 3.775681 2.501855 1.336134 2.491058 10 C 3.604189 2.513177 1.333309 2.504536 3.765324 11 H 2.213107 1.107980 2.228415 3.487222 3.748819 12 H 3.359471 3.745034 3.468360 2.198011 1.104673 13 S 3.041132 2.687963 3.021539 2.613466 1.885077 14 O 2.392862 1.449921 2.370020 2.877765 2.679741 15 O 3.583601 3.678001 4.323619 3.854979 2.689424 16 H 3.967233 2.780711 2.130100 3.498787 4.615673 17 H 4.501720 3.519951 2.131233 2.807056 4.258357 18 H 4.874304 4.266697 2.799315 2.132107 3.495361 19 H 4.823021 4.625428 3.497383 2.133373 2.766438 6 7 8 9 10 6 C 0.000000 7 H 2.160290 0.000000 8 H 1.084327 2.597997 0.000000 9 C 3.649637 5.182375 4.355412 0.000000 10 C 4.118446 4.286775 5.114477 3.021467 0.000000 11 H 3.373742 2.499470 4.337791 4.683317 2.706743 12 H 2.177065 4.314004 2.444206 2.674709 4.664714 13 S 2.696921 3.995177 3.486633 3.552610 4.199563 14 O 2.866222 3.168019 3.856046 4.060127 3.368489 15 O 3.085974 4.331727 3.510110 4.773901 5.562450 16 H 4.755474 4.442045 5.755866 4.100940 1.081428 17 H 4.812843 5.226588 5.749025 2.818865 1.081847 18 H 4.547502 5.824915 5.301198 1.080720 2.812516 19 H 4.029371 5.835631 4.534712 1.079969 4.101106 11 12 13 14 15 11 H 0.000000 12 H 4.852440 0.000000 13 S 3.585300 2.496960 0.000000 14 O 2.018472 3.674165 1.698335 0.000000 15 O 4.491294 2.955969 1.454031 2.654548 0.000000 16 H 2.519312 5.591921 4.840787 3.681843 6.144244 17 H 3.788163 4.989694 4.836833 4.266591 6.247837 18 H 5.007788 3.754925 4.386963 4.650602 5.702971 19 H 5.608527 2.495289 3.892675 4.758245 4.912847 16 17 18 19 16 H 0.000000 17 H 1.803860 0.000000 18 H 3.847500 2.240293 0.000000 19 H 5.180473 3.852930 1.800361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168386 0.9922163 0.8763561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0615688129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000585 -0.000002 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331313041456E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476050 0.000585530 -0.000207611 2 6 0.000583280 0.000328908 -0.000708231 3 6 0.000132185 0.000127413 -0.000673411 4 6 -0.000208274 0.000388917 -0.000461335 5 6 -0.000032641 0.000500830 -0.000556430 6 6 -0.000737823 0.000652715 -0.000108059 7 1 -0.000098049 0.000077633 -0.000002857 8 1 -0.000149243 0.000073578 -0.000000953 9 6 -0.000760633 -0.000157779 0.001162153 10 6 -0.000104708 -0.000726479 0.001155735 11 1 0.000060709 0.000023737 -0.000054495 12 1 -0.000011090 0.000047245 -0.000047130 13 16 0.000889628 0.001163666 -0.000196619 14 8 0.001295666 -0.000078642 -0.000256906 15 8 -0.000189465 -0.002730226 0.000321613 16 1 0.000002386 -0.000074141 0.000146242 17 1 -0.000027596 -0.000135194 0.000176946 18 1 -0.000075233 -0.000019374 0.000157088 19 1 -0.000093049 -0.000048335 0.000154259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730226 RMS 0.000585734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017184411 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 4.84033 # 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 0.060044 -1.543475 1.221750 2 6 0 -0.511987 -1.449772 -0.168501 3 6 0 -1.583448 -0.357648 -0.209776 4 6 0 -1.085796 0.933759 0.329114 5 6 0 0.310630 0.829245 0.883014 6 6 0 0.486970 -0.379733 1.738678 7 1 0 0.132050 -2.510217 1.697685 8 1 0 0.969671 -0.265371 2.702753 9 6 0 -1.749046 2.092399 0.277392 10 6 0 -2.797348 -0.564160 -0.720842 11 1 0 -0.828221 -2.416362 -0.608480 12 1 0 0.671470 1.757069 1.361942 13 16 0 1.280913 0.479878 -0.692634 14 8 0 0.537171 -1.003030 -1.061597 15 8 0 2.676200 0.343928 -0.305526 16 1 0 -3.120150 -1.513652 -1.125604 17 1 0 -3.561905 0.199403 -0.773117 18 1 0 -2.738064 2.194936 -0.145964 19 1 0 -1.359147 3.022722 0.663267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506253 0.000000 3 C 2.481233 1.530513 0.000000 4 C 2.871661 2.501620 1.485192 0.000000 5 C 2.409841 2.641269 2.488059 1.505899 0.000000 6 C 1.343046 2.404210 2.843166 2.487112 1.491605 7 H 1.079948 2.240976 3.348865 3.900911 3.442032 8 H 2.157392 3.441252 3.874243 3.361104 2.223504 9 C 4.169436 3.778375 2.503495 1.336047 2.490904 10 C 3.591296 2.512423 1.333187 2.505111 3.764765 11 H 2.213750 1.108098 2.228819 3.488372 3.749066 12 H 3.359626 3.745218 3.467995 2.198308 1.104733 13 S 3.041274 2.685657 3.023106 2.617497 1.883128 14 O 2.394454 1.448424 2.374688 2.884311 2.681430 15 O 3.569193 3.660693 4.318100 3.860477 2.691483 16 H 3.952796 2.778964 2.129915 3.499232 4.614538 17 H 4.487274 3.519565 2.131185 2.808079 4.258638 18 H 4.865774 4.270810 2.802301 2.132194 3.495488 19 H 4.814162 4.627388 3.498488 2.133106 2.765463 6 7 8 9 10 6 C 0.000000 7 H 2.160233 0.000000 8 H 1.084214 2.598289 0.000000 9 C 3.639583 5.171057 4.339687 0.000000 10 C 4.107310 4.268229 5.099089 3.025346 0.000000 11 H 3.374423 2.499865 4.338599 4.686322 2.705687 12 H 2.177589 4.314328 2.444782 2.673499 4.664633 13 S 2.698250 3.996771 3.490117 3.566767 4.209873 14 O 2.869244 3.170075 3.860250 4.074477 3.380494 15 O 3.081425 4.316444 3.511869 4.793720 5.563888 16 H 4.743542 4.420510 5.739439 4.105110 1.081466 17 H 4.799781 5.205017 5.729997 2.823732 1.081807 18 H 4.536699 5.811631 5.283521 1.080694 2.818973 19 H 4.017631 5.822980 4.516022 1.080009 4.104863 11 12 13 14 15 11 H 0.000000 12 H 4.852748 0.000000 13 S 3.583815 2.494778 0.000000 14 O 2.016710 3.675558 1.699500 0.000000 15 O 4.471236 2.965865 1.454360 2.638444 0.000000 16 H 2.516990 5.591233 4.850874 3.693349 6.141727 17 H 3.787130 4.990618 4.851601 4.281529 6.257275 18 H 5.012533 3.753722 4.403685 4.668247 5.724154 19 H 5.610958 2.492676 3.908253 4.772615 4.939487 16 17 18 19 16 H 0.000000 17 H 1.803871 0.000000 18 H 3.854777 2.248152 0.000000 19 H 5.184581 3.858299 1.800415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212596 0.9907811 0.8749608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0678204285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000655 -0.000008 0.000692 Rot= 1.000000 -0.000020 -0.000125 -0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334453913196E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203915 0.000473474 -0.000210980 2 6 0.000319639 0.000277620 -0.000463065 3 6 -0.000073974 0.000077405 -0.000403046 4 6 -0.000255278 0.000328939 -0.000315253 5 6 -0.000053309 0.000412781 -0.000464256 6 6 -0.000454678 0.000540260 -0.000147334 7 1 -0.000043581 0.000053822 -0.000009687 8 1 -0.000096549 0.000059074 -0.000015523 9 6 -0.000721767 -0.000254816 0.000819450 10 6 -0.000100861 -0.000512420 0.000836334 11 1 0.000038342 0.000019570 -0.000035047 12 1 -0.000012939 0.000041152 -0.000045750 13 16 0.001215098 0.000449393 -0.000024268 14 8 0.000577442 0.000215799 -0.000349609 15 8 0.000031158 -0.001946316 0.000382836 16 1 0.000002893 -0.000049225 0.000105365 17 1 -0.000012364 -0.000102270 0.000121729 18 1 -0.000065148 -0.000042284 0.000120177 19 1 -0.000090209 -0.000041958 0.000097927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946316 RMS 0.000429404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022943903 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30168 NET REACTION COORDINATE UP TO THIS POINT = 5.14201 # 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 0.058156 -1.536124 1.218224 2 6 0 -0.507821 -1.445490 -0.175178 3 6 0 -1.582745 -0.356560 -0.213899 4 6 0 -1.088618 0.936380 0.324721 5 6 0 0.309714 0.835812 0.875375 6 6 0 0.481180 -0.371204 1.735655 7 1 0 0.127106 -2.501811 1.696677 8 1 0 0.956716 -0.254182 2.702839 9 6 0 -1.761866 2.089791 0.289225 10 6 0 -2.801394 -0.572225 -0.709416 11 1 0 -0.821839 -2.413098 -0.614674 12 1 0 0.668852 1.765025 1.352932 13 16 0 1.287925 0.481623 -0.692950 14 8 0 0.541612 -0.999199 -1.066534 15 8 0 2.679113 0.322000 -0.298987 16 1 0 -3.122444 -1.524651 -1.108697 17 1 0 -3.571734 0.185925 -0.753841 18 1 0 -2.754912 2.188087 -0.125672 19 1 0 -1.376438 3.019743 0.680411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506690 0.000000 3 C 2.476874 1.530598 0.000000 4 C 2.868225 2.502105 1.485250 0.000000 5 C 2.409752 2.641281 2.487905 1.506208 0.000000 6 C 1.343027 2.404890 2.839148 2.482896 1.492102 7 H 1.079918 2.241158 3.343052 3.896333 3.442036 8 H 2.157514 3.441957 3.868683 3.355037 2.224033 9 C 4.162064 3.779750 2.503967 1.335994 2.491481 10 C 3.580771 2.511668 1.333099 2.505780 3.764721 11 H 2.214270 1.108165 2.229114 3.488931 3.749144 12 H 3.359863 3.745275 3.467820 2.198310 1.104752 13 S 3.039115 2.684503 3.028661 2.624960 1.882018 14 O 2.396276 1.447412 2.377575 2.887855 2.681800 15 O 3.553022 3.646354 4.316378 3.868109 2.693916 16 H 3.940927 2.777404 2.129735 3.499687 4.613896 17 H 4.475555 3.519080 2.131174 2.809332 4.259382 18 H 4.856867 4.272557 2.803031 2.132173 3.496094 19 H 4.806581 4.628696 3.498824 2.133015 2.765985 6 7 8 9 10 6 C 0.000000 7 H 2.160179 0.000000 8 H 1.084100 2.598549 0.000000 9 C 3.630415 5.160615 4.325556 0.000000 10 C 4.098057 4.253081 5.086062 3.027249 0.000000 11 H 3.375091 2.500142 4.339363 4.687931 2.704889 12 H 2.178342 4.314805 2.445877 2.673076 4.664615 13 S 2.697457 3.994834 3.490343 3.584983 4.222961 14 O 2.872332 3.172538 3.864652 4.084844 3.389030 15 O 3.074281 4.297595 3.508502 4.815950 5.568128 16 H 4.733591 4.402788 5.725508 4.107256 1.081486 17 H 4.788955 5.187521 5.713947 2.826361 1.081753 18 H 4.526235 5.798459 5.267004 1.080714 2.821744 19 H 4.007843 5.812143 4.500267 1.079995 4.106623 11 12 13 14 15 11 H 0.000000 12 H 4.852870 0.000000 13 S 3.582827 2.493192 0.000000 14 O 2.015512 3.675723 1.699818 0.000000 15 O 4.453884 2.975282 1.454678 2.627471 0.000000 16 H 2.515190 5.590663 4.863058 3.701781 6.141971 17 H 3.786319 4.991455 4.869028 4.292075 6.268851 18 H 5.014658 3.753320 4.424744 4.680927 5.748125 19 H 5.612538 2.491950 3.927723 4.783578 4.968353 16 17 18 19 16 H 0.000000 17 H 1.803844 0.000000 18 H 3.858217 2.251765 0.000000 19 H 5.186613 3.860949 1.800448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274826 0.9883911 0.8729702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0629753241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000650 -0.000003 0.000584 Rot= 1.000000 -0.000001 -0.000135 -0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336738374284E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.66D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025962 0.000365169 -0.000184865 2 6 0.000159887 0.000212185 -0.000291158 3 6 -0.000153595 0.000027630 -0.000215610 4 6 -0.000248896 0.000256709 -0.000212523 5 6 -0.000048297 0.000325704 -0.000390158 6 6 -0.000211578 0.000423233 -0.000177036 7 1 -0.000010385 0.000037108 -0.000009899 8 1 -0.000049165 0.000045807 -0.000020470 9 6 -0.000573433 -0.000278209 0.000543497 10 6 -0.000098133 -0.000346571 0.000584099 11 1 0.000024240 0.000014433 -0.000020887 12 1 -0.000012228 0.000032759 -0.000042606 13 16 0.001163021 0.000099453 0.000013959 14 8 0.000158675 0.000329731 -0.000377043 15 8 0.000043238 -0.001363165 0.000497652 16 1 0.000000490 -0.000030729 0.000073382 17 1 -0.000006029 -0.000070407 0.000080504 18 1 -0.000040233 -0.000048190 0.000091227 19 1 -0.000071617 -0.000032652 0.000057937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363165 RMS 0.000325865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027820172 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30188 NET REACTION COORDINATE UP TO THIS POINT = 5.44389 # 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 0.058878 -1.528689 1.214014 2 6 0 -0.504829 -1.441266 -0.180869 3 6 0 -1.583542 -0.356057 -0.216393 4 6 0 -1.091995 0.938510 0.320775 5 6 0 0.308673 0.842634 0.867012 6 6 0 0.478144 -0.362349 1.731325 7 1 0 0.127268 -2.493452 1.694391 8 1 0 0.949178 -0.242589 2.700264 9 6 0 -1.775077 2.086430 0.299574 10 6 0 -2.806004 -0.579688 -0.698672 11 1 0 -0.816424 -2.410068 -0.619509 12 1 0 0.665866 1.773654 1.342517 13 16 0 1.296139 0.481971 -0.693258 14 8 0 0.542323 -0.993153 -1.073120 15 8 0 2.682056 0.301037 -0.288691 16 1 0 -3.125448 -1.534699 -1.093043 17 1 0 -3.581171 0.173807 -0.736634 18 1 0 -2.772303 2.179372 -0.106511 19 1 0 -1.394020 3.016801 0.693924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507020 0.000000 3 C 2.473595 1.530543 0.000000 4 C 2.865215 2.501948 1.485285 0.000000 5 C 2.409560 2.641219 2.488193 1.506465 0.000000 6 C 1.343035 2.405574 2.836229 2.479360 1.492562 7 H 1.079911 2.241259 3.338626 3.892530 3.441937 8 H 2.157689 3.442657 3.864509 3.350127 2.224583 9 C 4.155559 3.780078 2.503727 1.335953 2.492194 10 C 3.573026 2.511144 1.333048 2.506397 3.765047 11 H 2.214676 1.108185 2.229334 3.488989 3.749087 12 H 3.360122 3.745256 3.467810 2.198067 1.104758 13 S 3.035005 2.684188 3.036817 2.634365 1.881385 14 O 2.398229 1.446873 2.378902 2.888817 2.681198 15 O 3.533707 3.633659 4.316518 3.875730 2.694796 16 H 3.932236 2.776407 2.129598 3.500082 4.613753 17 H 4.466932 3.518696 2.131181 2.810495 4.260270 18 H 4.848617 4.272702 2.802432 2.132075 3.496717 19 H 4.800300 4.629285 3.498680 2.133014 2.766970 6 7 8 9 10 6 C 0.000000 7 H 2.160110 0.000000 8 H 1.084000 2.598788 0.000000 9 C 3.622629 5.151674 4.313839 0.000000 10 C 4.091180 4.241854 5.076198 3.027786 0.000000 11 H 3.375719 2.500328 4.340070 4.688520 2.704622 12 H 2.179202 4.315333 2.447240 2.672782 4.664606 13 S 2.694549 3.990021 3.487314 3.604494 4.237302 14 O 2.875230 3.175261 3.868760 4.091267 3.394474 15 O 3.062315 4.274193 3.497463 4.837325 5.573379 16 H 4.726239 4.389665 5.715007 4.107975 1.081489 17 H 4.780830 5.174619 5.701730 2.827336 1.081703 18 H 4.517012 5.786712 5.252933 1.080741 2.822092 19 H 3.999982 5.803286 4.487716 1.079957 4.107037 11 12 13 14 15 11 H 0.000000 12 H 4.852861 0.000000 13 S 3.582213 2.492001 0.000000 14 O 2.014846 3.675022 1.699566 0.000000 15 O 4.438344 2.982358 1.455052 2.620823 0.000000 16 H 2.514378 5.590279 4.876189 3.707589 6.143616 17 H 3.786021 4.991964 4.887229 4.298631 6.280514 18 H 5.015135 3.753038 4.447209 4.688922 5.771599 19 H 5.613343 2.491830 3.947986 4.790783 4.995528 16 17 18 19 16 H 0.000000 17 H 1.803803 0.000000 18 H 3.859052 2.252468 0.000000 19 H 5.187219 3.861702 1.800458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348845 0.9857400 0.8708237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0659178173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000565 0.000011 0.000454 Rot= 1.000000 0.000019 -0.000143 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338414320088E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072831 0.000264295 -0.000155729 2 6 0.000081576 0.000153875 -0.000186181 3 6 -0.000152951 -0.000002352 -0.000102048 4 6 -0.000207906 0.000187325 -0.000138296 5 6 -0.000039766 0.000244640 -0.000305063 6 6 -0.000059826 0.000308091 -0.000172168 7 1 0.000007863 0.000024866 -0.000009553 8 1 -0.000017848 0.000033199 -0.000018139 9 6 -0.000399979 -0.000232675 0.000328585 10 6 -0.000080666 -0.000232224 0.000404971 11 1 0.000015910 0.000010760 -0.000012234 12 1 -0.000010681 0.000023437 -0.000035676 13 16 0.000931569 -0.000040407 0.000020473 14 8 -0.000026803 0.000330082 -0.000342531 15 8 -0.000043355 -0.000943443 0.000524136 16 1 -0.000000557 -0.000019014 0.000050365 17 1 -0.000003159 -0.000046744 0.000053137 18 1 -0.000016276 -0.000041333 0.000064768 19 1 -0.000049974 -0.000022377 0.000031183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943443 RMS 0.000244641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.032047817 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30231 NET REACTION COORDINATE UP TO THIS POINT = 5.74620 # 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 0.062002 -1.521550 1.209123 2 6 0 -0.502462 -1.437215 -0.185922 3 6 0 -1.585197 -0.356062 -0.217534 4 6 0 -1.095608 0.940256 0.317238 5 6 0 0.307477 0.849435 0.858547 6 6 0 0.477506 -0.353679 1.726078 7 1 0 0.132027 -2.485599 1.690717 8 1 0 0.946303 -0.231321 2.695688 9 6 0 -1.787450 2.083040 0.307784 10 6 0 -2.810849 -0.586747 -0.688194 11 1 0 -0.811601 -2.407264 -0.623500 12 1 0 0.662612 1.782437 1.331697 13 16 0 1.304464 0.481617 -0.693554 14 8 0 0.540500 -0.985616 -1.080986 15 8 0 2.683973 0.280812 -0.275145 16 1 0 -3.128845 -1.544054 -1.078128 17 1 0 -3.590172 0.162662 -0.720546 18 1 0 -2.788546 2.170445 -0.089966 19 1 0 -1.410209 3.014307 0.703566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507277 0.000000 3 C 2.471229 1.530426 0.000000 4 C 2.862867 2.501472 1.485302 0.000000 5 C 2.409301 2.641152 2.488651 1.506622 0.000000 6 C 1.343060 2.406269 2.834144 2.476648 1.492985 7 H 1.079920 2.241308 3.335447 3.889732 3.441764 8 H 2.157906 3.443368 3.861465 3.346493 2.225134 9 C 4.150416 3.779833 2.503215 1.335923 2.492758 10 C 3.567484 2.510821 1.333027 2.506928 3.765499 11 H 2.214990 1.108168 2.229504 3.488774 3.748985 12 H 3.360370 3.745226 3.467843 2.197665 1.104755 13 S 3.029286 2.684136 3.046053 2.644314 1.881034 14 O 2.400164 1.446669 2.379175 2.888055 2.680205 15 O 3.510883 3.621180 4.316797 3.882141 2.693757 16 H 3.926006 2.775847 2.129505 3.500413 4.613870 17 H 4.460781 3.518434 2.131202 2.811494 4.261086 18 H 4.841909 4.272072 2.801350 2.131952 3.497156 19 H 4.795518 4.629389 3.498348 2.133052 2.767876 6 7 8 9 10 6 C 0.000000 7 H 2.160021 0.000000 8 H 1.083922 2.598997 0.000000 9 C 3.616515 5.144838 4.304853 0.000000 10 C 4.086112 4.233837 5.068844 3.027719 0.000000 11 H 3.376319 2.500434 4.340734 4.688540 2.704712 12 H 2.180089 4.315848 2.448708 2.672371 4.664539 13 S 2.690018 3.982930 3.481885 3.623143 4.251733 14 O 2.878006 3.177914 3.872584 4.094470 3.397782 15 O 3.045648 4.246184 3.479602 4.856075 5.578202 16 H 4.720839 4.380216 5.707169 4.108029 1.081483 17 H 4.774786 5.165485 5.692582 2.827565 1.081667 18 H 4.509580 5.777484 5.241893 1.080758 2.821433 19 H 3.994037 5.796717 4.478371 1.079913 4.106870 11 12 13 14 15 11 H 0.000000 12 H 4.852803 0.000000 13 S 3.581658 2.491133 0.000000 14 O 2.014585 3.673971 1.698975 0.000000 15 O 4.423363 2.987092 1.455484 2.616810 0.000000 16 H 2.514247 5.589985 4.889321 3.711597 6.145223 17 H 3.786079 4.992148 4.905091 4.302430 6.291044 18 H 5.014818 3.752621 4.468689 4.693121 5.792536 19 H 5.613633 2.491715 3.966852 4.794713 5.019184 16 17 18 19 16 H 0.000000 17 H 1.803764 0.000000 18 H 3.858726 2.251984 0.000000 19 H 5.187176 3.861634 1.800446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427884 0.9833453 0.8688252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0864539316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339608850588E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100580 0.000172819 -0.000123543 2 6 0.000046173 0.000106576 -0.000122999 3 6 -0.000125819 -0.000017071 -0.000042842 4 6 -0.000149571 0.000124102 -0.000086519 5 6 -0.000029627 0.000165977 -0.000208768 6 6 0.000003900 0.000197885 -0.000135186 7 1 0.000013855 0.000016117 -0.000009476 8 1 -0.000003511 0.000021177 -0.000013548 9 6 -0.000243200 -0.000158819 0.000162800 10 6 -0.000049276 -0.000152309 0.000285043 11 1 0.000011000 0.000008444 -0.000007853 12 1 -0.000008682 0.000014314 -0.000025634 13 16 0.000674979 -0.000069624 0.000043507 14 8 -0.000076411 0.000275188 -0.000264015 15 8 -0.000133878 -0.000619635 0.000425095 16 1 0.000000172 -0.000011099 0.000034838 17 1 0.000000549 -0.000031576 0.000036040 18 1 -0.000000317 -0.000029233 0.000040000 19 1 -0.000030915 -0.000013235 0.000013061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674979 RMS 0.000172710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038749787 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30269 NET REACTION COORDINATE UP TO THIS POINT = 6.04889 # 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 0.066837 -1.515101 1.203427 2 6 0 -0.500269 -1.433298 -0.190931 3 6 0 -1.587286 -0.356511 -0.217580 4 6 0 -1.099162 0.941741 0.313857 5 6 0 0.306051 0.855913 0.850654 6 6 0 0.478250 -0.345759 1.720419 7 1 0 0.140084 -2.478754 1.685374 8 1 0 0.946100 -0.221221 2.690139 9 6 0 -1.798216 2.080145 0.312892 10 6 0 -2.816003 -0.593919 -0.676764 11 1 0 -0.806881 -2.404475 -0.627689 12 1 0 0.658961 1.790809 1.321686 13 16 0 1.312462 0.481272 -0.693505 14 8 0 0.537229 -0.976790 -1.089808 15 8 0 2.684682 0.261003 -0.259630 16 1 0 -3.132721 -1.553403 -1.062335 17 1 0 -3.599230 0.151595 -0.703459 18 1 0 -2.802520 2.162321 -0.077835 19 1 0 -1.424129 3.012669 0.708591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507493 0.000000 3 C 2.469354 1.530289 0.000000 4 C 2.861287 2.500859 1.485311 0.000000 5 C 2.409020 2.641125 2.489141 1.506699 0.000000 6 C 1.343094 2.406969 2.832382 2.474732 1.493372 7 H 1.079938 2.241328 3.333010 3.888005 3.441556 8 H 2.158133 3.444079 3.858908 3.343994 2.225665 9 C 4.146959 3.779257 2.502636 1.335904 2.493165 10 C 3.562929 2.510621 1.333026 2.507414 3.765932 11 H 2.215255 1.108131 2.229658 3.488423 3.748900 12 H 3.360600 3.745222 3.467845 2.197188 1.104738 13 S 3.022488 2.684055 3.055638 2.653815 1.880863 14 O 2.402077 1.446644 2.378884 2.885967 2.679111 15 O 3.485426 3.608225 4.316573 3.887128 2.691567 16 H 3.920755 2.775531 2.129444 3.500716 4.614053 17 H 4.455798 3.518257 2.131237 2.812402 4.261755 18 H 4.837176 4.271022 2.800150 2.131822 3.497429 19 H 4.792551 4.629177 3.497969 2.133111 2.768629 6 7 8 9 10 6 C 0.000000 7 H 2.159920 0.000000 8 H 1.083859 2.599167 0.000000 9 C 3.612262 5.140455 4.298704 0.000000 10 C 4.081687 4.227381 5.062446 3.027528 0.000000 11 H 3.376904 2.500505 4.341374 4.688203 2.705012 12 H 2.180955 4.316326 2.450179 2.671910 4.664344 13 S 2.684571 3.974330 3.475164 3.639443 4.266209 14 O 2.880808 3.180449 3.876346 4.094718 3.400200 15 O 3.026070 4.214771 3.457795 4.871697 5.582332 16 H 4.716061 4.372349 5.700224 4.107898 1.081474 17 H 4.769527 5.158268 5.684674 2.827707 1.081641 18 H 4.504179 5.771257 5.234033 1.080762 2.820594 19 H 3.990223 5.792806 4.472423 1.079870 4.106580 11 12 13 14 15 11 H 0.000000 12 H 4.852748 0.000000 13 S 3.580989 2.490572 0.000000 14 O 2.014565 3.672836 1.698230 0.000000 15 O 4.408090 2.990721 1.455938 2.613979 0.000000 16 H 2.514512 5.589648 4.902610 3.715073 6.146429 17 H 3.786350 4.992037 4.922753 4.304975 6.300517 18 H 5.014034 3.752138 4.487544 4.693828 5.810116 19 H 5.613563 2.491605 3.982810 4.795513 5.038993 16 17 18 19 16 H 0.000000 17 H 1.803730 0.000000 18 H 3.858092 2.251482 0.000000 19 H 5.186953 3.861437 1.800422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508115 0.9813950 0.8670468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1244311660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000348 0.000008 0.000235 Rot= 1.000000 0.000057 -0.000151 -0.000166 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340375870171E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075276 0.000090345 -0.000084912 2 6 0.000024918 0.000067426 -0.000081647 3 6 -0.000104522 -0.000025354 -0.000020506 4 6 -0.000086884 0.000065960 -0.000051883 5 6 -0.000016239 0.000088172 -0.000112210 6 6 0.000010760 0.000093966 -0.000081385 7 1 0.000010973 0.000009702 -0.000008707 8 1 0.000000009 0.000009966 -0.000008122 9 6 -0.000112023 -0.000082373 0.000037426 10 6 -0.000007010 -0.000087642 0.000203765 11 1 0.000007433 0.000006875 -0.000005999 12 1 -0.000006048 0.000006040 -0.000014281 13 16 0.000445772 -0.000051371 0.000076228 14 8 -0.000058093 0.000194245 -0.000159230 15 8 -0.000186297 -0.000337209 0.000243134 16 1 0.000002181 -0.000004183 0.000024470 17 1 0.000007029 -0.000022217 0.000025260 18 1 0.000008097 -0.000016171 0.000017953 19 1 -0.000015330 -0.000006178 0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445772 RMS 0.000106819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056181773 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 6.35152 # 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 0.072250 -1.510542 1.196400 2 6 0 -0.498049 -1.429575 -0.196909 3 6 0 -1.589737 -0.357558 -0.216429 4 6 0 -1.102100 0.942918 0.310048 5 6 0 0.304253 0.861121 0.844584 6 6 0 0.478986 -0.340189 1.714908 7 1 0 0.149468 -2.474416 1.677322 8 1 0 0.946076 -0.214613 2.684808 9 6 0 -1.805509 2.078613 0.311631 10 6 0 -2.822356 -0.601997 -0.661307 11 1 0 -0.801895 -2.401324 -0.634200 12 1 0 0.654559 1.797324 1.314877 13 16 0 1.319879 0.481880 -0.692354 14 8 0 0.533445 -0.966354 -1.099309 15 8 0 2.684545 0.242633 -0.243652 16 1 0 -3.138433 -1.563745 -1.041702 17 1 0 -3.609651 0.139437 -0.680510 18 1 0 -2.811626 2.156626 -0.075249 19 1 0 -1.433495 3.012827 0.705185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507683 0.000000 3 C 2.467318 1.530158 0.000000 4 C 2.860801 2.500121 1.485330 0.000000 5 C 2.408815 2.641153 2.489604 1.506735 0.000000 6 C 1.343135 2.407573 2.830191 2.473829 1.493701 7 H 1.079954 2.241365 3.330498 3.887677 3.441398 8 H 2.158324 3.444695 3.855899 3.342811 2.226109 9 C 4.146183 3.778287 2.502066 1.335886 2.493477 10 C 3.557425 2.510568 1.333048 2.507902 3.766180 11 H 2.215562 1.108080 2.229845 3.487933 3.748855 12 H 3.360819 3.745248 3.467748 2.196711 1.104701 13 S 3.015579 2.684025 3.065457 2.661456 1.880824 14 O 2.403981 1.446679 2.378657 2.882119 2.677857 15 O 3.459980 3.595465 4.316301 3.890458 2.689345 16 H 3.914130 2.775482 2.129418 3.501034 4.614124 17 H 4.449901 3.518200 2.131297 2.813290 4.262087 18 H 4.835489 4.269459 2.798940 2.131671 3.497589 19 H 4.792644 4.628582 3.497611 2.133186 2.769303 6 7 8 9 10 6 C 0.000000 7 H 2.159842 0.000000 8 H 1.083812 2.599293 0.000000 9 C 3.610916 5.139759 4.296752 0.000000 10 C 4.076004 4.219820 5.054467 3.027582 0.000000 11 H 3.377461 2.500713 4.341995 4.687395 2.705656 12 H 2.181700 4.316741 2.451445 2.671622 4.663795 13 S 2.679144 3.965465 3.468437 3.650424 4.281806 14 O 2.883552 3.182982 3.880067 4.090634 3.403821 15 O 3.006681 4.183194 3.436164 4.882597 5.586931 16 H 4.709747 4.362649 5.691243 4.107915 1.081464 17 H 4.762880 5.150007 5.674977 2.828369 1.081631 18 H 4.501875 5.769414 5.230776 1.080756 2.820209 19 H 3.989968 5.793157 4.471872 1.079831 4.106481 11 12 13 14 15 11 H 0.000000 12 H 4.852711 0.000000 13 S 3.580247 2.490386 0.000000 14 O 2.014596 3.671632 1.697490 0.000000 15 O 4.392983 2.994482 1.456326 2.611710 0.000000 16 H 2.515354 5.589010 4.917638 3.720602 6.148736 17 H 3.786965 4.991357 4.941424 4.308527 6.310182 18 H 5.012619 3.751798 4.500547 4.689477 5.822338 19 H 5.613012 2.491815 3.992478 4.791548 5.052972 16 17 18 19 16 H 0.000000 17 H 1.803701 0.000000 18 H 3.857718 2.252162 0.000000 19 H 5.186853 3.861628 1.800390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586239 0.9800204 0.8654204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1735054048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000272 -0.000056 0.000140 Rot= 1.000000 0.000088 -0.000152 -0.000143 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340756261746E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027113 0.000024168 -0.000040943 2 6 0.000001525 0.000035597 -0.000050721 3 6 -0.000119723 -0.000035139 -0.000029437 4 6 -0.000028610 0.000006415 -0.000028836 5 6 0.000000115 0.000018365 -0.000030840 6 6 -0.000004195 0.000004771 -0.000028847 7 1 0.000004076 0.000005062 -0.000006464 8 1 -0.000000571 0.000000658 -0.000002606 9 6 -0.000016364 -0.000010160 -0.000040017 10 6 0.000064758 -0.000020936 0.000144011 11 1 0.000003370 0.000006084 -0.000004511 12 1 -0.000002567 -0.000000213 -0.000003730 13 16 0.000239824 -0.000029515 0.000089286 14 8 -0.000016076 0.000100252 -0.000047917 15 8 -0.000184556 -0.000086614 0.000052729 16 1 0.000007323 0.000004373 0.000017375 17 1 0.000021408 -0.000018121 0.000017718 18 1 0.000006770 -0.000003411 0.000000178 19 1 -0.000003618 -0.000001634 -0.000006429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239824 RMS 0.000056124 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 = 0.000000047 at pt 39 Maximum DWI gradient std dev = 0.123407524 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29897 NET REACTION COORDINATE UP TO THIS POINT = 6.65048 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000721 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 0.065609 -1.599258 1.201702 2 6 0 -0.750423 -1.560461 0.089864 3 6 0 -1.612780 -0.375117 -0.159906 4 6 0 -1.104283 0.915490 0.378630 5 6 0 0.142742 0.824807 1.166615 6 6 0 0.519597 -0.369170 1.748382 7 1 0 0.475628 -2.535102 1.569763 8 1 0 1.263189 -0.388730 2.548006 9 6 0 -1.727423 2.089001 0.193126 10 6 0 -2.782812 -0.509740 -0.799703 11 1 0 -0.951533 -2.455456 -0.500957 12 1 0 0.564886 1.766968 1.521747 13 16 0 1.350783 0.372722 -0.776729 14 8 0 0.614676 -0.826952 -1.164810 15 8 0 2.708332 0.490979 -0.349413 16 1 0 -3.141594 -1.450908 -1.191709 17 1 0 -3.465888 0.309430 -0.975223 18 1 0 -2.646442 2.197046 -0.362682 19 1 0 -1.367003 3.023654 0.594975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379709 0.000000 3 C 2.483845 1.486972 0.000000 4 C 2.893105 2.517724 1.488038 0.000000 5 C 2.425546 2.765256 2.506259 1.477909 0.000000 6 C 1.420592 2.404747 2.861579 2.482652 1.380599 7 H 1.085996 2.154815 3.466805 3.977625 3.400343 8 H 2.170740 3.386746 3.950212 3.465849 2.153210 9 C 4.223203 3.779386 2.491917 1.341582 2.458329 10 C 3.647763 2.454781 1.340313 2.497441 3.769124 11 H 2.160255 1.091114 2.209383 3.487159 3.839057 12 H 3.418068 3.853843 3.486934 2.194961 1.091784 13 S 3.074828 2.983830 3.118082 2.767092 2.332452 14 O 2.549178 1.993924 2.485065 2.893636 2.895958 15 O 3.709317 4.045287 4.411127 3.904649 2.998672 16 H 4.004569 2.715166 2.135232 3.495202 4.639766 17 H 4.566570 3.464773 2.137137 2.788800 4.227918 18 H 4.920818 4.233030 2.779496 2.137799 3.464294 19 H 4.877686 4.652894 3.490257 2.135459 2.727825 6 7 8 9 10 6 C 0.000000 7 H 2.173729 0.000000 8 H 1.092113 2.486791 0.000000 9 C 3.675666 5.303856 4.541846 0.000000 10 C 4.173537 4.509312 5.252802 2.975402 0.000000 11 H 3.402402 2.516151 4.297968 4.662171 2.688613 12 H 2.148604 4.303264 2.487543 2.669010 4.666864 13 S 2.759975 3.837624 3.411942 3.655350 4.226805 14 O 2.950473 3.227227 3.794418 3.978970 3.431742 15 O 3.151374 4.222010 3.355199 4.745939 5.599720 16 H 4.818569 4.678193 5.875015 4.055687 1.080827 17 H 4.874691 5.486699 5.938412 2.748486 1.080944 18 H 4.589756 5.989565 5.517568 1.079441 2.745229 19 H 4.049798 5.936773 4.730392 1.079334 4.053951 11 12 13 14 15 11 H 0.000000 12 H 4.921353 0.000000 13 S 3.657225 2.800813 0.000000 14 O 2.354938 3.734768 1.460027 0.000000 15 O 4.700963 3.118293 1.428118 2.604843 0.000000 16 H 2.506515 5.608525 4.866136 3.807835 6.221094 17 H 3.767161 4.960485 4.821175 4.240084 6.208509 18 H 4.953545 3.748155 4.413321 4.519167 5.620003 19 H 5.603064 2.484021 4.036753 4.674513 4.890263 16 17 18 19 16 H 0.000000 17 H 1.803004 0.000000 18 H 3.773596 2.147043 0.000000 19 H 5.134502 3.773308 1.799264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525385 0.9380326 0.8569949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4224346773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= 0.008340 0.000048 -0.007835 Rot= 0.999999 -0.000733 0.000756 0.000749 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612710408052E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156084 -0.000297439 0.000247686 2 6 -0.002905521 -0.001174653 0.002470784 3 6 -0.000301079 -0.000323843 0.000434465 4 6 -0.000135461 -0.000166903 0.000252462 5 6 -0.001689265 0.000431157 0.002345086 6 6 0.000100915 0.000103417 0.000259170 7 1 0.000107088 0.000078022 -0.000093424 8 1 0.000064721 -0.000025096 -0.000135038 9 6 0.000116531 -0.000095666 -0.000174031 10 6 0.000077084 0.000218557 -0.000197460 11 1 -0.000296838 -0.000126320 0.000242430 12 1 -0.000121798 0.000021232 0.000144251 13 16 0.002360660 -0.000231291 -0.002255521 14 8 0.002419419 0.001044764 -0.003249566 15 8 0.000279533 0.000503683 -0.000140147 16 1 -0.000030213 0.000016694 0.000031327 17 1 0.000073780 0.000032094 -0.000117365 18 1 0.000044557 0.000000369 -0.000072854 19 1 -0.000008027 -0.000008777 0.000007745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003249566 RMS 0.000975271 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 = 0.000005108 at pt 27 Maximum DWI gradient std dev = 0.040356486 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.30313 # 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 0.062839 -1.601775 1.200962 2 6 0 -0.768784 -1.568775 0.108731 3 6 0 -1.614516 -0.376845 -0.156802 4 6 0 -1.105537 0.914223 0.380475 5 6 0 0.131939 0.825582 1.183361 6 6 0 0.519933 -0.365825 1.749599 7 1 0 0.486638 -2.533627 1.564476 8 1 0 1.271999 -0.391044 2.541007 9 6 0 -1.726750 2.088455 0.191754 10 6 0 -2.782711 -0.508215 -0.801334 11 1 0 -0.970833 -2.462123 -0.483772 12 1 0 0.556314 1.769042 1.532284 13 16 0 1.356132 0.371257 -0.782882 14 8 0 0.627828 -0.820034 -1.180550 15 8 0 2.710019 0.493609 -0.350005 16 1 0 -3.144082 -1.449685 -1.190216 17 1 0 -3.460878 0.313064 -0.984599 18 1 0 -2.643017 2.197077 -0.368712 19 1 0 -1.367472 3.023016 0.594975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373191 0.000000 3 C 2.481429 1.485418 0.000000 4 C 2.892845 2.520422 1.488148 0.000000 5 C 2.428404 2.774721 2.508380 1.477779 0.000000 6 C 1.427414 2.408387 2.861880 2.480963 1.374997 7 H 1.086322 2.150864 3.468335 3.978008 3.399315 8 H 2.173398 3.386416 3.950992 3.467607 2.150144 9 C 4.223615 3.781524 2.492347 1.341768 2.456188 10 C 3.647221 2.451308 1.340657 2.496581 3.770042 11 H 2.155691 1.090851 2.206722 3.487805 3.847655 12 H 3.422821 3.863083 3.488602 2.195252 1.091768 13 S 3.082386 3.012303 3.126721 2.776334 2.360333 14 O 2.569422 2.042886 2.504512 2.906717 2.922676 15 O 3.715333 4.070128 4.415498 3.907555 3.017932 16 H 4.003149 2.709887 2.135065 3.494395 4.641446 17 H 4.567260 3.461800 2.137821 2.787911 4.227417 18 H 4.921058 4.233479 2.779892 2.137952 3.462703 19 H 4.878698 4.656114 3.490738 2.135796 2.724545 6 7 8 9 10 6 C 0.000000 7 H 2.175946 0.000000 8 H 1.092047 2.482150 0.000000 9 C 3.673957 5.305383 4.545261 0.000000 10 C 4.175523 4.515307 5.256011 2.973882 0.000000 11 H 3.406581 2.514887 4.297552 4.662136 2.683562 12 H 2.146208 4.303353 2.489116 2.666726 4.666987 13 S 2.766944 3.834639 3.411220 3.660990 4.231293 14 O 2.967107 3.239059 3.801181 3.985795 3.445695 15 O 3.153322 4.215782 3.347904 4.745730 5.601557 16 H 4.821024 4.684590 5.877458 4.054270 1.080825 17 H 4.876842 5.494025 5.943550 2.746455 1.080738 18 H 4.589114 5.992622 5.521973 1.079568 2.743225 19 H 4.047184 5.937502 4.733883 1.079385 4.052428 11 12 13 14 15 11 H 0.000000 12 H 4.929444 0.000000 13 S 3.678625 2.820196 0.000000 14 O 2.395344 3.750720 1.451806 0.000000 15 O 4.722597 3.131803 1.426661 2.598266 0.000000 16 H 2.499421 5.609380 4.871722 3.824115 6.225178 17 H 3.762023 4.959073 4.821583 4.247331 6.206067 18 H 4.951524 3.746027 4.415694 4.523325 5.617575 19 H 5.604263 2.480313 4.043307 4.680037 4.890483 16 17 18 19 16 H 0.000000 17 H 1.802754 0.000000 18 H 3.771579 2.144229 0.000000 19 H 5.133059 3.771106 1.799412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453733 0.9332917 0.8547029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0292971112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000026 -0.000018 0.000012 Rot= 1.000000 0.000031 -0.000009 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.534633611778E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.98D-08 Max=9.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.15D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.84D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000380663 -0.000432184 0.000222544 2 6 -0.004346664 -0.001799375 0.004092050 3 6 -0.000555849 -0.000473524 0.000814802 4 6 -0.000333099 -0.000296487 0.000542886 5 6 -0.002617865 0.000399607 0.003765672 6 6 0.000092454 0.000312390 0.000360195 7 1 0.000176974 0.000073390 -0.000118761 8 1 0.000131197 -0.000039344 -0.000163921 9 6 0.000172195 -0.000154218 -0.000347951 10 6 0.000063040 0.000392197 -0.000388345 11 1 -0.000454016 -0.000183359 0.000385468 12 1 -0.000203455 0.000041112 0.000249209 13 16 0.003681825 -0.000593148 -0.003839844 14 8 0.003885451 0.001797237 -0.005116946 15 8 0.000549249 0.000877521 -0.000169869 16 1 -0.000052799 0.000031293 0.000034791 17 1 0.000122104 0.000061523 -0.000196272 18 1 0.000081127 0.000000428 -0.000126922 19 1 -0.000011203 -0.000015061 0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.005116946 RMS 0.001554834 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 = 0.000004739 at pt 14 Maximum DWI gradient std dev = 0.026001015 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.60623 # 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 0.060440 -1.604003 1.200873 2 6 0 -0.786699 -1.576482 0.127084 3 6 0 -1.616890 -0.378681 -0.153009 4 6 0 -1.107267 0.912799 0.383034 5 6 0 0.120978 0.826265 1.199869 6 6 0 0.520275 -0.363212 1.751043 7 1 0 0.496393 -2.532370 1.559822 8 1 0 1.280086 -0.393118 2.534765 9 6 0 -1.726053 2.087839 0.190115 10 6 0 -2.782672 -0.506481 -0.803226 11 1 0 -0.992348 -2.469614 -0.464244 12 1 0 0.546088 1.770846 1.544790 13 16 0 1.361911 0.370042 -0.789302 14 8 0 0.640460 -0.813889 -1.196857 15 8 0 2.712046 0.496574 -0.350442 16 1 0 -3.146862 -1.448128 -1.189036 17 1 0 -3.455278 0.317190 -0.995000 18 1 0 -2.639067 2.197136 -0.375699 19 1 0 -1.367916 3.022335 0.594625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368000 0.000000 3 C 2.479485 1.484047 0.000000 4 C 2.892523 2.522854 1.488280 0.000000 5 C 2.431022 2.783512 2.510450 1.477597 0.000000 6 C 1.433073 2.411939 2.862364 2.479626 1.370433 7 H 1.086630 2.147740 3.469601 3.978159 3.398667 8 H 2.175557 3.386573 3.951810 3.469123 2.147644 9 C 4.224083 3.783332 2.492663 1.341951 2.454117 10 C 3.647499 2.448323 1.340956 2.495707 3.770913 11 H 2.151804 1.090709 2.204296 3.488812 3.856370 12 H 3.426914 3.871797 3.490195 2.195337 1.091752 13 S 3.090546 3.040599 3.136672 2.786718 2.388484 14 O 2.590331 2.090731 2.524809 2.920969 2.950299 15 O 3.721561 4.094730 4.420943 3.911315 3.037399 16 H 4.002842 2.705368 2.134920 3.493612 4.643114 17 H 4.568710 3.459245 2.138424 2.786913 4.226844 18 H 4.921542 4.233704 2.780157 2.138132 3.461149 19 H 4.879625 4.658918 3.491111 2.136083 2.721369 6 7 8 9 10 6 C 0.000000 7 H 2.177702 0.000000 8 H 1.091983 2.478122 0.000000 9 C 3.672892 5.306759 4.548560 0.000000 10 C 4.177832 4.521116 5.259376 2.972148 0.000000 11 H 3.410639 2.513390 4.297656 4.662283 2.678444 12 H 2.144157 4.303530 2.490290 2.664254 4.666909 13 S 2.774773 3.832950 3.411529 3.666825 4.236279 14 O 2.984572 3.251648 3.809354 3.993007 3.459376 15 O 3.155841 4.211025 3.341629 4.745635 5.603843 16 H 4.823796 4.690960 5.880273 4.052631 1.080825 17 H 4.879418 5.501164 5.948735 2.744069 1.080560 18 H 4.589102 5.995464 5.526299 1.079670 2.740976 19 H 4.045305 5.938182 4.737233 1.079432 4.050687 11 12 13 14 15 11 H 0.000000 12 H 4.938067 0.000000 13 S 3.702950 2.841796 0.000000 14 O 2.438075 3.769137 1.445090 0.000000 15 O 4.746973 3.147546 1.425298 2.593299 0.000000 16 H 2.492126 5.610123 4.877967 3.840070 6.229921 17 H 3.756861 4.957275 4.821868 4.253840 6.203508 18 H 4.949554 3.743690 4.417824 4.527237 5.614888 19 H 5.605690 2.476378 4.049923 4.686107 4.890676 16 17 18 19 16 H 0.000000 17 H 1.802530 0.000000 18 H 3.769260 2.141012 0.000000 19 H 5.131387 3.768527 1.799529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378717 0.9282502 0.8522507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6131198374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000040 0.000002 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430236837030E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.30D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.22D-08 Max=8.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000431449 -0.000464759 0.000314537 2 6 -0.004971457 -0.001984317 0.004838125 3 6 -0.000838539 -0.000565393 0.001173639 4 6 -0.000551093 -0.000405423 0.000859032 5 6 -0.003122336 0.000329834 0.004449308 6 6 0.000105066 0.000309209 0.000458517 7 1 0.000187293 0.000064692 -0.000117579 8 1 0.000151965 -0.000041454 -0.000162208 9 6 0.000207481 -0.000200154 -0.000502314 10 6 0.000039080 0.000529172 -0.000555522 11 1 -0.000567918 -0.000214049 0.000506562 12 1 -0.000275541 0.000042035 0.000335672 13 16 0.004609176 -0.000632883 -0.004796339 14 8 0.004469378 0.001942016 -0.006253809 15 8 0.000801074 0.001178074 -0.000134435 16 1 -0.000069398 0.000045587 0.000027950 17 1 0.000158083 0.000085850 -0.000256429 18 1 0.000110399 0.000000636 -0.000173365 19 1 -0.000011262 -0.000018674 -0.000011342 ------------------------------------------------------------------- Cartesian Forces: Max 0.006253809 RMS 0.001862308 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 = 0.000003324 at pt 67 Maximum DWI gradient std dev = 0.014746732 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.90937 # 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 0.058401 -1.605957 1.201384 2 6 0 -0.804012 -1.583482 0.144928 3 6 0 -1.619982 -0.380597 -0.148454 4 6 0 -1.109554 0.911196 0.386402 5 6 0 0.109920 0.826733 1.216061 6 6 0 0.520654 -0.361282 1.752693 7 1 0 0.504772 -2.531388 1.555901 8 1 0 1.287432 -0.394935 2.529351 9 6 0 -1.725317 2.087148 0.188165 10 6 0 -2.782696 -0.504526 -0.805435 11 1 0 -1.015753 -2.477682 -0.442515 12 1 0 0.534265 1.772295 1.559142 13 16 0 1.368095 0.369021 -0.795979 14 8 0 0.652525 -0.808481 -1.213668 15 8 0 2.714416 0.499910 -0.350711 16 1 0 -3.149858 -1.446173 -1.188408 17 1 0 -3.449088 0.321814 -1.006419 18 1 0 -2.634567 2.197193 -0.383691 19 1 0 -1.368248 3.021644 0.593724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363951 0.000000 3 C 2.478011 1.482838 0.000000 4 C 2.892123 2.524892 1.488401 0.000000 5 C 2.433279 2.791368 2.512391 1.477358 0.000000 6 C 1.437649 2.415248 2.863050 2.478615 1.366768 7 H 1.086900 2.145294 3.470634 3.978085 3.398289 8 H 2.177289 3.387072 3.952708 3.470411 2.145631 9 C 4.224605 3.784731 2.492825 1.342134 2.452206 10 C 3.648604 2.445920 1.341226 2.494824 3.771727 11 H 2.148515 1.090650 2.202119 3.490043 3.864864 12 H 3.430309 3.879719 3.491648 2.195211 1.091723 13 S 3.099241 3.068489 3.147987 2.798344 2.416777 14 O 2.611786 2.137267 2.545987 2.936398 2.978578 15 O 3.728014 4.118922 4.427551 3.916023 3.056957 16 H 4.003694 2.701783 2.134825 3.492858 4.644753 17 H 4.570906 3.457192 2.138952 2.785810 4.226216 18 H 4.922245 4.233659 2.780238 2.138340 3.459708 19 H 4.880499 4.661219 3.491339 2.136328 2.718441 6 7 8 9 10 6 C 0.000000 7 H 2.179068 0.000000 8 H 1.091915 2.474792 0.000000 9 C 3.672457 5.308000 4.551762 0.000000 10 C 4.180510 4.526756 5.262960 2.970196 0.000000 11 H 3.414474 2.511682 4.298195 4.662501 2.673414 12 H 2.142381 4.303785 2.491074 2.661657 4.666622 13 S 2.783384 3.832628 3.412910 3.672833 4.241726 14 O 3.002777 3.265080 3.818942 4.000492 3.472720 15 O 3.158884 4.207905 3.336433 4.745623 5.606595 16 H 4.826979 4.697366 5.883568 4.050756 1.080822 17 H 4.882435 5.508108 5.953992 2.741317 1.080422 18 H 4.589701 5.998078 5.530553 1.079753 2.738447 19 H 4.044175 5.938868 4.740496 1.079472 4.048726 11 12 13 14 15 11 H 0.000000 12 H 4.946867 0.000000 13 S 3.729797 2.865492 0.000000 14 O 2.482753 3.789836 1.439797 0.000000 15 O 4.773745 3.165368 1.424070 2.589976 0.000000 16 H 2.484909 5.610733 4.884756 3.855568 6.235278 17 H 3.751838 4.955108 4.822009 4.259548 6.200843 18 H 4.947573 3.741208 4.419672 4.530774 5.611905 19 H 5.607195 2.472339 4.056508 4.692552 4.890730 16 17 18 19 16 H 0.000000 17 H 1.802342 0.000000 18 H 3.766591 2.137353 0.000000 19 H 5.129476 3.765559 1.799618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5301154 0.9229312 0.8496591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1772378723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 0.000015 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313424163556E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.35D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426362 -0.000443068 0.000412699 2 6 -0.005054944 -0.001922191 0.005063240 3 6 -0.001092782 -0.000606698 0.001461519 4 6 -0.000760545 -0.000479682 0.001146911 5 6 -0.003309094 0.000210813 0.004651765 6 6 0.000110046 0.000233763 0.000523487 7 1 0.000170272 0.000051477 -0.000102466 8 1 0.000150616 -0.000038191 -0.000144924 9 6 0.000230023 -0.000234265 -0.000626152 10 6 0.000019021 0.000625571 -0.000685209 11 1 -0.000629077 -0.000219872 0.000588276 12 1 -0.000325802 0.000034378 0.000394482 13 16 0.005139533 -0.000613874 -0.005310293 14 8 0.004571832 0.001870280 -0.006779555 15 8 0.000977808 0.001393172 -0.000079222 16 1 -0.000077142 0.000058500 0.000011777 17 1 0.000182880 0.000100168 -0.000292078 18 1 0.000131632 -0.000000775 -0.000205812 19 1 -0.000007914 -0.000019506 -0.000028447 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779555 RMS 0.001987617 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 = 0.000002195 at pt 45 Maximum DWI gradient std dev = 0.010081995 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.21254 # 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 0.056623 -1.607684 1.202400 2 6 0 -0.820657 -1.589782 0.162310 3 6 0 -1.623764 -0.382565 -0.143171 4 6 0 -1.112412 0.909430 0.390571 5 6 0 0.098855 0.826909 1.231882 6 6 0 0.521045 -0.359928 1.754508 7 1 0 0.511838 -2.530686 1.552696 8 1 0 1.294090 -0.396531 2.524697 9 6 0 -1.724533 2.086389 0.185917 10 6 0 -2.782758 -0.502378 -0.807951 11 1 0 -1.040469 -2.486019 -0.419031 12 1 0 0.521144 1.773346 1.574977 13 16 0 1.374624 0.368110 -0.802895 14 8 0 0.664089 -0.803625 -1.230821 15 8 0 2.717057 0.503603 -0.350834 16 1 0 -3.152915 -1.443818 -1.188523 17 1 0 -3.442398 0.326831 -1.018601 18 1 0 -2.629585 2.197198 -0.392541 19 1 0 -1.368381 3.020983 0.592140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360782 0.000000 3 C 2.476930 1.481781 0.000000 4 C 2.891638 2.526517 1.488493 0.000000 5 C 2.435137 2.798192 2.514163 1.477086 0.000000 6 C 1.441321 2.418223 2.863898 2.477858 1.363805 7 H 1.087135 2.143366 3.471483 3.977829 3.398076 8 H 2.178689 3.387754 3.953681 3.471496 2.144006 9 C 4.225154 3.785734 2.492827 1.342314 2.450526 10 C 3.650383 2.444115 1.341474 2.493935 3.772481 11 H 2.145721 1.090648 2.200194 3.491376 3.872862 12 H 3.433068 3.886733 3.492938 2.194920 1.091690 13 S 3.108391 3.095839 3.160551 2.811181 2.445077 14 O 2.633645 2.182504 2.567984 2.952868 3.007164 15 O 3.734698 4.142583 4.435216 3.921634 3.076442 16 H 4.005558 2.699163 2.134788 3.492129 4.646349 17 H 4.573657 3.455645 2.139403 2.784604 4.225544 18 H 4.923076 4.233356 2.780114 2.138557 3.458443 19 H 4.881354 4.663037 3.491424 2.136541 2.715883 6 7 8 9 10 6 C 0.000000 7 H 2.180139 0.000000 8 H 1.091846 2.472109 0.000000 9 C 3.672543 5.309127 4.554873 0.000000 10 C 4.183492 4.532224 5.266729 2.968051 0.000000 11 H 3.418020 2.509852 4.299030 4.662705 2.668644 12 H 2.140815 4.304100 2.491541 2.659051 4.666159 13 S 2.792660 3.833566 3.415264 3.678996 4.247541 14 O 3.021509 3.279312 3.829692 4.008097 3.485731 15 O 3.162375 4.206343 3.332229 4.745633 5.609717 16 H 4.830552 4.703826 5.887331 4.048669 1.080814 17 H 4.885760 5.514794 5.959239 2.738242 1.080317 18 H 4.590772 6.000448 5.534703 1.079820 2.735642 19 H 4.043711 5.939607 4.743726 1.079504 4.046578 11 12 13 14 15 11 H 0.000000 12 H 4.955491 0.000000 13 S 3.758467 2.890916 0.000000 14 O 2.528827 3.812311 1.435599 0.000000 15 O 4.802238 3.184813 1.422970 2.588030 0.000000 16 H 2.478050 5.611219 4.891871 3.870549 6.241052 17 H 3.747115 4.952648 4.822026 4.264528 6.198068 18 H 4.945555 3.738700 4.421272 4.533866 5.608617 19 H 5.608660 2.468375 4.062997 4.699123 4.890523 16 17 18 19 16 H 0.000000 17 H 1.802185 0.000000 18 H 3.763569 2.133281 0.000000 19 H 5.127355 3.762245 1.799682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222179 0.9173951 0.8469632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7283075627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193047158120E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.31D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406395 -0.000401871 0.000495561 2 6 -0.004848561 -0.001745982 0.004989687 3 6 -0.001292773 -0.000611922 0.001666066 4 6 -0.000937326 -0.000520812 0.001377021 5 6 -0.003293623 0.000080169 0.004567344 6 6 0.000104119 0.000140139 0.000558433 7 1 0.000142708 0.000038149 -0.000082898 8 1 0.000139058 -0.000033295 -0.000123483 9 6 0.000245671 -0.000256903 -0.000712801 10 6 0.000010462 0.000680029 -0.000773021 11 1 -0.000645635 -0.000207140 0.000631320 12 1 -0.000353211 0.000022225 0.000424714 13 16 0.005373939 -0.000591802 -0.005515455 14 8 0.004423880 0.001726166 -0.006889085 15 8 0.001074533 0.001530554 -0.000026714 16 1 -0.000076543 0.000068310 -0.000009574 17 1 0.000196688 0.000105917 -0.000306157 18 1 0.000144694 -0.000003562 -0.000223664 19 1 -0.000001685 -0.000018369 -0.000047296 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889085 RMS 0.002001137 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= -0.0003987147 Current lowest Hessian eigenvalue = 0.0000626920 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001366 at pt 45 Maximum DWI gradient std dev = 0.007776235 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.51572 # 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 0.055000 -1.609235 1.203841 2 6 0 -0.836648 -1.595437 0.179288 3 6 0 -1.628185 -0.384558 -0.137222 4 6 0 -1.115823 0.907528 0.395492 5 6 0 0.087851 0.826767 1.247300 6 6 0 0.521417 -0.359046 1.756457 7 1 0 0.517719 -2.530251 1.550147 8 1 0 1.300148 -0.397949 2.520684 9 6 0 -1.723691 2.085572 0.183405 10 6 0 -2.782829 -0.500086 -0.810739 11 1 0 -1.065936 -2.494350 -0.394272 12 1 0 0.507070 1.773986 1.591888 13 16 0 1.381444 0.367246 -0.810026 14 8 0 0.675238 -0.799164 -1.248193 15 8 0 2.719895 0.507622 -0.350838 16 1 0 -3.155865 -1.441101 -1.189506 17 1 0 -3.435315 0.332107 -1.031277 18 1 0 -2.624212 2.197112 -0.402048 19 1 0 -1.368231 3.020384 0.589795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358284 0.000000 3 C 2.476166 1.480857 0.000000 4 C 2.891082 2.527750 1.488552 0.000000 5 C 2.436611 2.804000 2.515748 1.476798 0.000000 6 C 1.444265 2.420839 2.864867 2.477295 1.361386 7 H 1.087340 2.141832 3.472193 3.977439 3.397951 8 H 2.179836 3.388512 3.954717 3.472410 2.142686 9 C 4.225711 3.786382 2.492682 1.342487 2.449112 10 C 3.652673 2.442860 1.341705 2.493046 3.773177 11 H 2.143336 1.090682 2.198504 3.492705 3.880180 12 H 3.435277 3.892817 3.494059 2.194514 1.091654 13 S 3.117946 3.122627 3.174231 2.825159 2.473283 14 O 2.655820 2.226556 2.590736 2.970252 3.035813 15 O 3.741627 4.165680 4.443807 3.928062 3.095731 16 H 4.008246 2.697440 2.134805 3.491425 4.647897 17 H 4.576774 3.454557 2.139780 2.783311 4.224843 18 H 4.923955 4.232820 2.779788 2.138769 3.457381 19 H 4.882214 4.664429 3.491384 2.136731 2.713751 6 7 8 9 10 6 C 0.000000 7 H 2.180988 0.000000 8 H 1.091778 2.469990 0.000000 9 C 3.673031 5.310153 4.557889 0.000000 10 C 4.186696 4.537507 5.270628 2.965759 0.000000 11 H 3.421234 2.507990 4.300025 4.662835 2.664255 12 H 2.139419 4.304452 2.491774 2.656540 4.665560 13 S 2.802496 3.835613 3.418445 3.685297 4.253638 14 O 3.040606 3.294265 3.841344 4.015723 3.498434 15 O 3.166246 4.206186 3.328871 4.745608 5.613106 16 H 4.834453 4.710326 5.891497 4.046410 1.080801 17 H 4.889261 5.521170 5.964396 2.734913 1.080241 18 H 4.592174 6.002563 5.538710 1.079877 2.732593 19 H 4.043812 5.940424 4.746955 1.079527 4.044292 11 12 13 14 15 11 H 0.000000 12 H 4.963654 0.000000 13 S 3.788304 2.917643 0.000000 14 O 2.575756 3.836071 1.432211 0.000000 15 O 4.831794 3.205380 1.421975 2.587192 0.000000 16 H 2.471747 5.611598 4.899112 3.884955 6.247035 17 H 3.742805 4.949990 4.821966 4.268896 6.195193 18 H 4.943490 3.736274 4.422684 4.536518 5.605040 19 H 5.609996 2.464640 4.069318 4.705626 4.889943 16 17 18 19 16 H 0.000000 17 H 1.802054 0.000000 18 H 3.760232 2.128864 0.000000 19 H 5.125076 3.758662 1.799727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142610 0.9116974 0.8441895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2716403191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 0.000037 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.743909161201E-03 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.95D-08 Max=5.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000394006 -0.000359140 0.000556284 2 6 -0.004511182 -0.001534918 0.004760527 3 6 -0.001431065 -0.000593297 0.001789866 4 6 -0.001069668 -0.000533118 0.001537154 5 6 -0.003158026 -0.000038640 0.004326754 6 6 0.000085920 0.000055501 0.000569356 7 1 0.000113645 0.000026613 -0.000063865 8 1 0.000123933 -0.000028490 -0.000103542 9 6 0.000257457 -0.000269244 -0.000760221 10 6 0.000014256 0.000695490 -0.000819383 11 1 -0.000630125 -0.000183726 0.000642166 12 1 -0.000360846 0.000008940 0.000430991 13 16 0.005400605 -0.000576470 -0.005512335 14 8 0.004165560 0.001573082 -0.006739012 15 8 0.001104917 0.001601787 0.000014125 16 1 -0.000069522 0.000074110 -0.000031633 17 1 0.000201257 0.000104797 -0.000303674 18 1 0.000150505 -0.000007030 -0.000228599 19 1 0.000006383 -0.000016248 -0.000064958 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739012 RMS 0.001949406 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 = 0.000000809 at pt 45 Maximum DWI gradient std dev = 0.006318693 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.81891 # 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 0.053424 -1.610659 1.205649 2 6 0 -0.852055 -1.600526 0.195924 3 6 0 -1.633176 -0.386556 -0.130685 4 6 0 -1.119743 0.905524 0.401084 5 6 0 0.076962 0.826317 1.262303 6 6 0 0.521727 -0.358547 1.758511 7 1 0 0.522550 -2.530056 1.548178 8 1 0 1.305692 -0.399236 2.517177 9 6 0 -1.722779 2.084709 0.180684 10 6 0 -2.782878 -0.497709 -0.813750 11 1 0 -1.091697 -2.502470 -0.368675 12 1 0 0.492379 1.774222 1.609488 13 16 0 1.388509 0.366394 -0.817346 14 8 0 0.686070 -0.794973 -1.265707 15 8 0 2.722868 0.511929 -0.350749 16 1 0 -3.158565 -1.438101 -1.191389 17 1 0 -3.427948 0.337505 -1.044201 18 1 0 -2.618541 2.196915 -0.411989 19 1 0 -1.367725 3.019862 0.586684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356296 0.000000 3 C 2.475649 1.480050 0.000000 4 C 2.890472 2.528643 1.488577 0.000000 5 C 2.437748 2.808879 2.517150 1.476508 0.000000 6 C 1.446633 2.423110 2.865912 2.476875 1.359390 7 H 1.087518 2.140597 3.472798 3.976954 3.397868 8 H 2.180786 3.389275 3.955791 3.473181 2.141604 9 C 4.226251 3.786733 2.492414 1.342648 2.447962 10 C 3.655303 2.442074 1.341919 2.492168 3.773821 11 H 2.141291 1.090736 2.197028 3.493958 3.886731 12 H 3.437031 3.898023 3.495017 2.194040 1.091619 13 S 3.127890 3.148907 3.188889 2.840169 2.501324 14 O 2.678280 2.269605 2.614188 2.988452 3.064380 15 O 3.748825 4.188245 4.453181 3.935204 3.114738 16 H 4.011539 2.696481 2.134867 3.490752 4.649390 17 H 4.580079 3.453853 2.140090 2.781960 4.224132 18 H 4.924812 4.232090 2.779280 2.138965 3.456520 19 H 4.883084 4.665468 3.491241 2.136905 2.712051 6 7 8 9 10 6 C 0.000000 7 H 2.181671 0.000000 8 H 1.091711 2.468332 0.000000 9 C 3.673805 5.311082 4.560792 0.000000 10 C 4.190024 4.542575 5.274579 2.963375 0.000000 11 H 3.424100 2.506169 4.301071 4.662861 2.660310 12 H 2.138170 4.304820 2.491846 2.654205 4.664875 13 S 2.812808 3.838621 3.422294 3.691718 4.259948 14 O 3.059962 3.309864 3.853667 4.023328 3.510873 15 O 3.170446 4.207256 3.326201 4.745507 5.616670 16 H 4.838584 4.716800 5.895956 4.044039 1.080782 17 H 4.892813 5.527185 5.969385 2.731422 1.080188 18 H 4.593772 6.004412 5.542529 1.079926 2.729363 19 H 4.044360 5.941312 4.750178 1.079542 4.041928 11 12 13 14 15 11 H 0.000000 12 H 4.971168 0.000000 13 S 3.818783 2.945258 0.000000 14 O 2.623102 3.860702 1.429413 0.000000 15 O 4.861875 3.226607 1.421059 2.587217 0.000000 16 H 2.466107 5.611891 4.906322 3.898764 6.253044 17 H 3.738966 4.947240 4.821883 4.272788 6.192241 18 H 4.941392 3.734014 4.423977 4.538798 5.601213 19 H 5.611154 2.461246 4.075416 4.711941 4.888912 16 17 18 19 16 H 0.000000 17 H 1.801946 0.000000 18 H 3.756652 2.124203 0.000000 19 H 5.122703 3.754909 1.799758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062987 0.9058848 0.8413549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8110381545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395411325258E-03 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397207 -0.000321442 0.000597246 2 6 -0.004132467 -0.001328899 0.004458703 3 6 -0.001511028 -0.000560199 0.001843608 4 6 -0.001155048 -0.000522526 0.001627863 5 6 -0.002957013 -0.000133949 0.004009812 6 6 0.000055902 -0.000011432 0.000562900 7 1 0.000086750 0.000017435 -0.000047172 8 1 0.000108224 -0.000024426 -0.000087024 9 6 0.000266223 -0.000272976 -0.000770327 10 6 0.000027113 0.000677708 -0.000828106 11 1 -0.000594827 -0.000156286 0.000629409 12 1 -0.000353522 -0.000003319 0.000419814 13 16 0.005288975 -0.000560229 -0.005373010 14 8 0.003873668 0.001430978 -0.006442520 15 8 0.001088442 0.001619527 0.000042021 16 1 -0.000058577 0.000075783 -0.000050754 17 1 0.000198821 0.000098666 -0.000290022 18 1 0.000150501 -0.000010403 -0.000223332 19 1 0.000015070 -0.000014011 -0.000079108 ------------------------------------------------------------------- Cartesian Forces: Max 0.006442520 RMS 0.001861399 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 = 0.000000452 at pt 45 Maximum DWI gradient std dev = 0.005505517 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.12212 # 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 0.051790 -1.611994 1.207788 2 6 0 -0.866966 -1.605134 0.212273 3 6 0 -1.638660 -0.388541 -0.123645 4 6 0 -1.124113 0.903453 0.407248 5 6 0 0.066226 0.825591 1.276886 6 6 0 0.521929 -0.358354 1.760650 7 1 0 0.526439 -2.530068 1.546730 8 1 0 1.310785 -0.400430 2.514056 9 6 0 -1.721794 2.083811 0.177825 10 6 0 -2.782883 -0.495314 -0.816920 11 1 0 -1.117422 -2.510252 -0.342593 12 1 0 0.477361 1.774079 1.627449 13 16 0 1.395782 0.365544 -0.824828 14 8 0 0.696690 -0.790965 -1.283325 15 8 0 2.725929 0.516484 -0.350590 16 1 0 -3.160911 -1.434919 -1.194115 17 1 0 -3.420396 0.342891 -1.057176 18 1 0 -2.612665 2.196606 -0.422143 19 1 0 -1.366818 3.019416 0.582872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354699 0.000000 3 C 2.475312 1.479341 0.000000 4 C 2.889824 2.529258 1.488574 0.000000 5 C 2.438607 2.812948 2.518380 1.476225 0.000000 6 C 1.448551 2.425069 2.866988 2.476551 1.357725 7 H 1.087673 2.139593 3.473319 3.976406 3.397802 8 H 2.181580 3.390003 3.956871 3.473828 2.140711 9 C 4.226748 3.786850 2.492051 1.342797 2.447053 10 C 3.658113 2.441655 1.342117 2.491315 3.774419 11 H 2.139534 1.090799 2.195742 3.495095 3.892504 12 H 3.438418 3.902438 3.495826 2.193535 1.091584 13 S 3.138232 3.174773 3.204394 2.856086 2.529143 14 O 2.701042 2.311862 2.638306 3.007392 3.092800 15 O 3.756325 4.210341 4.463206 3.942953 3.133407 16 H 4.015214 2.696124 2.134962 3.490113 4.650824 17 H 4.583417 3.453448 2.140340 2.780590 4.223432 18 H 4.925589 4.231215 2.778628 2.139141 3.455842 19 H 4.883946 4.666226 3.491022 2.137066 2.710745 6 7 8 9 10 6 C 0.000000 7 H 2.182229 0.000000 8 H 1.091644 2.467037 0.000000 9 C 3.674751 5.311905 4.563548 0.000000 10 C 4.193376 4.547382 5.278496 2.960964 0.000000 11 H 3.426626 2.504439 4.302091 4.662780 2.656826 12 H 2.137054 4.305183 2.491818 2.652098 4.664147 13 S 2.823534 3.842475 3.426673 3.698247 4.266425 14 O 3.079525 3.326060 3.866488 4.030925 3.523119 15 O 3.174947 4.209401 3.324088 4.745311 5.620338 16 H 4.842823 4.723149 5.900573 4.041625 1.080759 17 H 4.896305 5.532787 5.974135 2.727870 1.080154 18 H 4.595441 6.005987 5.546109 1.079970 2.726032 19 H 4.045226 5.942240 4.753354 1.079550 4.039552 11 12 13 14 15 11 H 0.000000 12 H 4.977940 0.000000 13 S 3.849539 2.973404 0.000000 14 O 2.670567 3.885892 1.427046 0.000000 15 O 4.892090 3.248114 1.420202 2.587900 0.000000 16 H 2.461153 5.612122 4.913399 3.911997 6.258944 17 H 3.735605 4.944493 4.821832 4.276349 6.189241 18 H 4.939290 3.731972 4.425222 4.540819 5.597188 19 H 5.612122 2.458251 4.081251 4.718024 4.887391 16 17 18 19 16 H 0.000000 17 H 1.801858 0.000000 18 H 3.752930 2.119423 0.000000 19 H 5.120308 3.751097 1.799780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983625 0.8999931 0.8384674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3488960939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 0.000052 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.147150981320E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416445 -0.000290016 0.000623603 2 6 -0.003757475 -0.001144310 0.004129885 3 6 -0.001541011 -0.000519235 0.001840525 4 6 -0.001196913 -0.000495473 0.001656908 5 6 -0.002724960 -0.000203094 0.003662549 6 6 0.000015876 -0.000060294 0.000545238 7 1 0.000062899 0.000010446 -0.000032864 8 1 0.000092970 -0.000021155 -0.000073861 9 6 0.000271384 -0.000269902 -0.000747688 10 6 0.000044057 0.000634089 -0.000804893 11 1 -0.000549334 -0.000129064 0.000601179 12 1 -0.000335995 -0.000013469 0.000397212 13 16 0.005089391 -0.000535070 -0.005148655 14 8 0.003587866 0.001303263 -0.006074502 15 8 0.001042830 0.001595643 0.000058944 16 1 -0.000046089 0.000073791 -0.000064678 17 1 0.000191513 0.000089185 -0.000269763 18 1 0.000146166 -0.000013094 -0.000210731 19 1 0.000023268 -0.000012240 -0.000088408 ------------------------------------------------------------------- Cartesian Forces: Max 0.006074502 RMS 0.001754713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.005158021 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.42534 # 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 0.049996 -1.613272 1.210239 2 6 0 -0.881475 -1.609345 0.228379 3 6 0 -1.644561 -0.390501 -0.116190 4 6 0 -1.128864 0.901345 0.413875 5 6 0 0.055676 0.824628 1.291044 6 6 0 0.521970 -0.358408 1.762860 7 1 0 0.529452 -2.530260 1.545775 8 1 0 1.315457 -0.401565 2.511230 9 6 0 -1.720736 2.082889 0.174905 10 6 0 -2.782833 -0.492965 -0.820178 11 1 0 -1.142901 -2.517630 -0.316286 12 1 0 0.462256 1.773591 1.645503 13 16 0 1.403235 0.364699 -0.832451 14 8 0 0.707205 -0.787079 -1.301044 15 8 0 2.729044 0.521240 -0.350379 16 1 0 -3.162847 -1.431669 -1.197549 17 1 0 -3.412742 0.348145 -1.070054 18 1 0 -2.606666 2.196200 -0.432308 19 1 0 -1.365491 3.019033 0.578480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353404 0.000000 3 C 2.475097 1.478719 0.000000 4 C 2.889154 2.529660 1.488550 0.000000 5 C 2.439245 2.816333 2.519455 1.475956 0.000000 6 C 1.450115 2.426754 2.868051 2.476286 1.356324 7 H 1.087809 2.138768 3.473763 3.975817 3.397738 8 H 2.182247 3.390671 3.957925 3.474360 2.139965 9 C 4.227176 3.786795 2.491626 1.342931 2.446349 10 C 3.660957 2.441504 1.342297 2.490502 3.774976 11 H 2.138024 1.090865 2.194625 3.496102 3.897536 12 H 3.439514 3.906163 3.496504 2.193031 1.091549 13 S 3.149001 3.200330 3.220624 2.872777 2.556694 14 O 2.724162 2.353542 2.663072 3.027024 3.121059 15 O 3.764169 4.232045 4.473761 3.951205 3.151700 16 H 4.019053 2.696201 2.135078 3.489517 4.652189 17 H 4.586660 3.453261 2.140542 2.779240 4.222765 18 H 4.926245 4.230244 2.777877 2.139292 3.455317 19 H 4.884769 4.666768 3.490755 2.137215 2.709774 6 7 8 9 10 6 C 0.000000 7 H 2.182687 0.000000 8 H 1.091578 2.466019 0.000000 9 C 3.675767 5.312605 4.566113 0.000000 10 C 4.196655 4.551872 5.282293 2.958592 0.000000 11 H 3.428832 2.502837 4.303035 4.662611 2.653781 12 H 2.136061 4.305531 2.491734 2.650241 4.663417 13 S 2.834635 3.847109 3.431482 3.704880 4.273044 14 O 3.099287 3.342851 3.879694 4.038569 3.535265 15 O 3.179738 4.212512 3.322440 4.745020 5.624065 16 H 4.847039 4.729250 5.905198 4.039237 1.080734 17 H 4.899651 5.537930 5.978589 2.724362 1.080134 18 H 4.597080 6.007285 5.549401 1.080009 2.722698 19 H 4.046278 5.943157 4.756416 1.079553 4.037230 11 12 13 14 15 11 H 0.000000 12 H 4.983947 0.000000 13 S 3.880343 3.001778 0.000000 14 O 2.717986 3.911415 1.425002 0.000000 15 O 4.922180 3.269596 1.419390 2.589073 0.000000 16 H 2.456852 5.612309 4.920299 3.924730 6.264658 17 H 3.732695 4.941837 4.821863 4.279725 6.186229 18 H 4.937232 3.730172 4.426490 4.542729 5.593032 19 H 5.612913 2.455671 4.086815 4.723893 4.885383 16 17 18 19 16 H 0.000000 17 H 1.801788 0.000000 18 H 3.749181 2.114659 0.000000 19 H 5.117960 3.747338 1.799795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904697 0.8940471 0.8355279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8864962341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 0.000057 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247691018222E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448751 -0.000264197 0.000640725 2 6 -0.003405788 -0.000985170 0.003798251 3 6 -0.001530850 -0.000474808 0.001793568 4 6 -0.001201707 -0.000457978 0.001635236 5 6 -0.002482679 -0.000248295 0.003310361 6 6 -0.000031513 -0.000094000 0.000521830 7 1 0.000041890 0.000005200 -0.000020338 8 1 0.000078416 -0.000018616 -0.000063232 9 6 0.000271674 -0.000261740 -0.000698407 10 6 0.000060127 0.000572529 -0.000756252 11 1 -0.000500120 -0.000104251 0.000563949 12 1 -0.000312161 -0.000021177 0.000367821 13 16 0.004837274 -0.000497311 -0.004875349 14 8 0.003326789 0.001188579 -0.005681301 15 8 0.000981368 0.001540577 0.000067721 16 1 -0.000033945 0.000068924 -0.000072556 17 1 0.000181068 0.000077727 -0.000246215 18 1 0.000138757 -0.000014808 -0.000193329 19 1 0.000030151 -0.000011184 -0.000092482 ------------------------------------------------------------------- Cartesian Forces: Max 0.005681301 RMS 0.001640001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005109702 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.72856 # 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 0.047948 -1.614516 1.213004 2 6 0 -0.895666 -1.613229 0.244280 3 6 0 -1.650808 -0.392426 -0.108407 4 6 0 -1.133928 0.899231 0.420857 5 6 0 0.045336 0.823469 1.304768 6 6 0 0.521798 -0.358661 1.765139 7 1 0 0.531607 -2.530609 1.545322 8 1 0 1.319708 -0.402665 2.508648 9 6 0 -1.719614 2.081954 0.172011 10 6 0 -2.782732 -0.490724 -0.823448 11 1 0 -1.168007 -2.524581 -0.289941 12 1 0 0.447262 1.772796 1.663428 13 16 0 1.410845 0.363875 -0.840199 14 8 0 0.717724 -0.783277 -1.318884 15 8 0 2.732195 0.526155 -0.350130 16 1 0 -3.164370 -1.428462 -1.201504 17 1 0 -3.405061 0.353165 -1.082726 18 1 0 -2.600623 2.195724 -0.442300 19 1 0 -1.363758 3.018686 0.573673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352344 0.000000 3 C 2.474955 1.478170 0.000000 4 C 2.888469 2.529902 1.488510 0.000000 5 C 2.439713 2.819151 2.520390 1.475704 0.000000 6 C 1.451399 2.428201 2.869065 2.476049 1.355134 7 H 1.087928 2.138085 3.474131 3.975203 3.397671 8 H 2.182808 3.391269 3.958920 3.474786 2.139335 9 C 4.227509 3.786620 2.491169 1.343051 2.445807 10 C 3.663713 2.441532 1.342459 2.489743 3.775496 11 H 2.136728 1.090928 2.193658 3.496982 3.901889 12 H 3.440381 3.909297 3.497068 2.192547 1.091515 13 S 3.160247 3.225682 3.237472 2.890110 2.583936 14 O 2.747729 2.394854 2.688486 3.047318 3.149172 15 O 3.772405 4.253429 4.484744 3.959863 3.169589 16 H 4.022866 2.696563 2.135206 3.488969 4.653473 17 H 4.589708 3.453218 2.140703 2.777948 4.222151 18 H 4.926752 4.229230 2.777076 2.139422 3.454914 19 H 4.885511 4.667145 3.490461 2.137350 2.709063 6 7 8 9 10 6 C 0.000000 7 H 2.183066 0.000000 8 H 1.091513 2.465207 0.000000 9 C 3.676764 5.313165 4.568445 0.000000 10 C 4.199779 4.555990 5.285889 2.956319 0.000000 11 H 3.430744 2.501383 4.303877 4.662385 2.651140 12 H 2.135184 4.305852 2.491624 2.648633 4.662717 13 S 2.846094 3.852507 3.436666 3.711622 4.279802 14 O 3.119277 3.360281 3.893232 4.046348 3.547426 15 O 3.184826 4.216531 3.321210 4.744655 5.627832 16 H 4.851112 4.734980 5.909691 4.036940 1.080708 17 H 4.902781 5.542576 5.982700 2.720994 1.080124 18 H 4.598607 6.008305 5.552361 1.080045 2.719455 19 H 4.047393 5.944004 4.759282 1.079552 4.035020 11 12 13 14 15 11 H 0.000000 12 H 4.989208 0.000000 13 S 3.911066 3.030132 0.000000 14 O 2.765293 3.937112 1.423206 0.000000 15 O 4.951988 3.290814 1.418615 2.590597 0.000000 16 H 2.453139 5.612466 4.927028 3.937092 6.270155 17 H 3.730194 4.939343 4.822021 4.283063 6.183247 18 H 4.935269 3.728614 4.427851 4.544697 5.588820 19 H 5.613551 2.453487 4.092124 4.729616 4.882925 16 17 18 19 16 H 0.000000 17 H 1.801732 0.000000 18 H 3.745521 2.110045 0.000000 19 H 5.115720 3.743738 1.799806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826284 0.8880622 0.8325319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4243144856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340926470642E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489920 -0.000243010 0.000653090 2 6 -0.003083845 -0.000849959 0.003476011 3 6 -0.001490046 -0.000429799 0.001714354 4 6 -0.001176878 -0.000415108 0.001574475 5 6 -0.002242293 -0.000273822 0.002966810 6 6 -0.000083304 -0.000116221 0.000497161 7 1 0.000023265 0.000001217 -0.000008928 8 1 0.000064576 -0.000016682 -0.000054217 9 6 0.000265746 -0.000250025 -0.000629185 10 6 0.000071394 0.000500543 -0.000688753 11 1 -0.000451075 -0.000082645 0.000522298 12 1 -0.000284871 -0.000026513 0.000334884 13 16 0.004557272 -0.000447256 -0.004578212 14 8 0.003097204 0.001084904 -0.005289813 15 8 0.000913036 0.001463249 0.000071039 16 1 -0.000023424 0.000062087 -0.000074646 17 1 0.000168733 0.000065389 -0.000221523 18 1 0.000129209 -0.000015517 -0.000173139 19 1 0.000035221 -0.000010831 -0.000091708 ------------------------------------------------------------------- Cartesian Forces: Max 0.005289813 RMS 0.001523768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005228394 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.03179 # 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 0.045559 -1.615746 1.216098 2 6 0 -0.909607 -1.616841 0.259997 3 6 0 -1.657331 -0.394306 -0.100382 4 6 0 -1.139235 0.897133 0.428084 5 6 0 0.035235 0.822151 1.318036 6 6 0 0.521361 -0.359078 1.767496 7 1 0 0.532889 -2.531102 1.545415 8 1 0 1.323513 -0.403753 2.506294 9 6 0 -1.718451 2.081011 0.169227 10 6 0 -2.782595 -0.488642 -0.826651 11 1 0 -1.192669 -2.531103 -0.263694 12 1 0 0.432543 1.771733 1.681035 13 16 0 1.418595 0.363093 -0.848061 14 8 0 0.728356 -0.779534 -1.336882 15 8 0 2.735372 0.531183 -0.349852 16 1 0 -3.165517 -1.425400 -1.205768 17 1 0 -3.397422 0.357870 -1.095106 18 1 0 -2.594613 2.195209 -0.451953 19 1 0 -1.361658 3.018347 0.568633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351470 0.000000 3 C 2.474847 1.477686 0.000000 4 C 2.887779 2.530029 1.488461 0.000000 5 C 2.440049 2.821499 2.521202 1.475472 0.000000 6 C 1.452461 2.429443 2.870002 2.475818 1.354118 7 H 1.088034 2.137514 3.474422 3.974572 3.397597 8 H 2.183277 3.391792 3.959833 3.475110 2.138798 9 C 4.227729 3.786368 2.490707 1.343155 2.445385 10 C 3.666285 2.441664 1.342604 2.489049 3.775980 11 H 2.135619 1.090987 2.192825 3.497744 3.905628 12 H 3.441067 3.911924 3.497534 2.192099 1.091480 13 S 3.172032 3.250916 3.254843 2.907962 2.610824 14 O 2.771853 2.435986 2.714559 3.068258 3.177168 15 O 3.781084 4.274552 4.496065 3.968839 3.187044 16 H 4.026497 2.697082 2.135336 3.488474 4.654663 17 H 4.592488 3.453261 2.140832 2.776746 4.221604 18 H 4.927097 4.228220 2.776273 2.139531 3.454599 19 H 4.886133 4.667395 3.490159 2.137470 2.708541 6 7 8 9 10 6 C 0.000000 7 H 2.183378 0.000000 8 H 1.091451 2.464546 0.000000 9 C 3.677671 5.313569 4.570501 0.000000 10 C 4.202680 4.559691 5.289221 2.954199 0.000000 11 H 3.432394 2.500085 4.304605 4.662131 2.648855 12 H 2.134414 4.306141 2.491510 2.647261 4.662070 13 S 2.857919 3.858700 3.442207 3.718492 4.286714 14 O 3.139553 3.378436 3.907099 4.054373 3.559737 15 O 3.190230 4.221440 3.320394 4.744254 5.631638 16 H 4.854938 4.740232 5.913929 4.034790 1.080682 17 H 4.905647 5.546698 5.986433 2.717848 1.080122 18 H 4.599961 6.009057 5.554957 1.080077 2.716393 19 H 4.048461 5.944729 4.761874 1.079549 4.032971 11 12 13 14 15 11 H 0.000000 12 H 4.993764 0.000000 13 S 3.941644 3.058250 0.000000 14 O 2.812484 3.962863 1.421609 0.000000 15 O 4.981418 3.311568 1.417874 2.592358 0.000000 16 H 2.449942 5.612604 4.933635 3.949251 6.275452 17 H 3.728049 4.937063 4.822353 4.286512 6.180340 18 H 4.933449 3.727284 4.429379 4.546902 5.584635 19 H 5.614065 2.451661 4.097220 4.735298 4.880087 16 17 18 19 16 H 0.000000 17 H 1.801688 0.000000 18 H 3.742055 2.105697 0.000000 19 H 5.113639 3.740388 1.799815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748423 0.8820456 0.8294711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9622857266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426932196012E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535691 -0.000225618 0.000663929 2 6 -0.002791831 -0.000735203 0.003168875 3 6 -0.001426977 -0.000386038 0.001612917 4 6 -0.001129711 -0.000370784 0.001485646 5 6 -0.002010582 -0.000284210 0.002638934 6 6 -0.000136634 -0.000130418 0.000474536 7 1 0.000006649 -0.000001907 0.000001840 8 1 0.000051467 -0.000015242 -0.000046079 9 6 0.000252596 -0.000236042 -0.000546666 10 6 0.000075362 0.000424659 -0.000608591 11 1 -0.000404285 -0.000064325 0.000479170 12 1 -0.000256077 -0.000029725 0.000300543 13 16 0.004266437 -0.000387690 -0.004274421 14 8 0.002899256 0.000990614 -0.004914293 15 8 0.000843447 0.001371142 0.000071097 16 1 -0.000015210 0.000054135 -0.000071888 17 1 0.000155346 0.000053028 -0.000196934 18 1 0.000118180 -0.000015367 -0.000151672 19 1 0.000038259 -0.000011009 -0.000086941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004914293 RMS 0.001410005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005423365 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.33501 # 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 0.042747 -1.616979 1.219553 2 6 0 -0.923350 -1.620226 0.275543 3 6 0 -1.664070 -0.396137 -0.092196 4 6 0 -1.144720 0.895068 0.435455 5 6 0 0.025399 0.820706 1.330823 6 6 0 0.520610 -0.359635 1.769950 7 1 0 0.533257 -2.531732 1.546123 8 1 0 1.326830 -0.404847 2.504182 9 6 0 -1.717279 2.080066 0.166635 10 6 0 -2.782454 -0.486761 -0.829712 11 1 0 -1.216844 -2.537208 -0.237652 12 1 0 0.418245 1.770440 1.698148 13 16 0 1.426475 0.362374 -0.856030 14 8 0 0.739204 -0.775833 -1.355077 15 8 0 2.738569 0.536284 -0.349549 16 1 0 -3.166362 -1.422563 -1.210123 17 1 0 -3.389893 0.362199 -1.107116 18 1 0 -2.588723 2.194683 -0.461117 19 1 0 -1.359255 3.017988 0.563545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350745 0.000000 3 C 2.474746 1.477258 0.000000 4 C 2.887087 2.530075 1.488405 0.000000 5 C 2.440286 2.823454 2.521903 1.475260 0.000000 6 C 1.453343 2.430507 2.870844 2.475577 1.353245 7 H 1.088127 2.137036 3.474636 3.973934 3.397516 8 H 2.183669 3.392240 3.960649 3.475338 2.138335 9 C 4.227822 3.786073 2.490262 1.343245 2.445045 10 C 3.668603 2.441843 1.342731 2.488428 3.776430 11 H 2.134675 1.091037 2.192112 3.498399 3.908819 12 H 3.441608 3.914115 3.497916 2.191695 1.091444 13 S 3.184429 3.276101 3.272652 2.926216 2.637311 14 O 2.796659 2.477096 2.741307 3.089836 3.205076 15 O 3.790261 4.295454 4.507645 3.978051 3.204034 16 H 4.029827 2.697661 2.135461 3.488034 4.655749 17 H 4.594949 3.453344 2.140935 2.775658 4.221137 18 H 4.927277 4.227252 2.775506 2.139622 3.454344 19 H 4.886602 4.667546 3.489864 2.137573 2.708141 6 7 8 9 10 6 C 0.000000 7 H 2.183636 0.000000 8 H 1.091390 2.463996 0.000000 9 C 3.678438 5.313810 4.572255 0.000000 10 C 4.205310 4.562942 5.292238 2.952272 0.000000 11 H 3.433808 2.498946 4.305217 4.661878 2.646886 12 H 2.133742 4.306393 2.491404 2.646102 4.661492 13 S 2.870133 3.865750 3.448128 3.725520 4.293811 14 O 3.160190 3.397434 3.921329 4.062767 3.572345 15 O 3.195980 4.227256 3.320017 4.743868 5.635501 16 H 4.858437 4.744926 5.917820 4.032830 1.080659 17 H 4.908216 5.550281 5.989768 2.714986 1.080124 18 H 4.601103 6.009556 5.557168 1.080104 2.713583 19 H 4.049399 5.945288 4.764128 1.079544 4.031119 11 12 13 14 15 11 H 0.000000 12 H 4.997666 0.000000 13 S 3.972040 3.085937 0.000000 14 O 2.859581 3.988571 1.420177 0.000000 15 O 5.010406 3.331682 1.417166 2.594263 0.000000 16 H 2.447193 5.612728 4.940196 3.961403 6.280595 17 H 3.726214 4.935034 4.822908 4.290226 6.177561 18 H 4.931813 3.726159 4.431154 4.549530 5.580571 19 H 5.614481 2.450143 4.102167 4.741067 4.876961 16 17 18 19 16 H 0.000000 17 H 1.801653 0.000000 18 H 3.738869 2.101710 0.000000 19 H 5.111754 3.737354 1.799821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4671135 0.8759989 0.8263342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5000254919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505969815259E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582226 -0.000211374 0.000675127 2 6 -0.002527361 -0.000637225 0.002879067 3 6 -0.001348644 -0.000344642 0.001497674 4 6 -0.001066741 -0.000327802 0.001378491 5 6 -0.001791179 -0.000283447 0.002330330 6 6 -0.000188964 -0.000139423 0.000456011 7 1 -0.000008187 -0.000004464 0.000012209 8 1 0.000039150 -0.000014214 -0.000038343 9 6 0.000231831 -0.000220812 -0.000456921 10 6 0.000070990 0.000350059 -0.000521227 11 1 -0.000360722 -0.000049061 0.000436309 12 1 -0.000227060 -0.000031110 0.000266187 13 16 0.003976388 -0.000322548 -0.003975449 14 8 0.002729574 0.000904610 -0.004561038 15 8 0.000775844 0.001270423 0.000069537 16 1 -0.000009522 0.000045815 -0.000065530 17 1 0.000141439 0.000041299 -0.000173153 18 1 0.000106115 -0.000014600 -0.000130038 19 1 0.000039276 -0.000011484 -0.000079244 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561038 RMS 0.001301133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005633993 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.63824 # 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 0.039443 -1.618231 1.223408 2 6 0 -0.936928 -1.623415 0.290913 3 6 0 -1.670966 -0.397912 -0.083924 4 6 0 -1.150321 0.893051 0.442876 5 6 0 0.015861 0.819163 1.343091 6 6 0 0.519497 -0.360314 1.772531 7 1 0 0.532653 -2.532499 1.547534 8 1 0 1.329608 -0.405963 2.502353 9 6 0 -1.716140 2.079121 0.164312 10 6 0 -2.782349 -0.485108 -0.832556 11 1 0 -1.240496 -2.542908 -0.211912 12 1 0 0.404502 1.768956 1.714602 13 16 0 1.434477 0.361739 -0.864105 14 8 0 0.750364 -0.772165 -1.373509 15 8 0 2.741786 0.541420 -0.349223 16 1 0 -3.166999 -1.420011 -1.214365 17 1 0 -3.382544 0.366113 -1.118681 18 1 0 -2.583044 2.194166 -0.469657 19 1 0 -1.356632 3.017582 0.558583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350139 0.000000 3 C 2.474630 1.476880 0.000000 4 C 2.886400 2.530065 1.488346 0.000000 5 C 2.440444 2.825079 2.522504 1.475068 0.000000 6 C 1.454078 2.431417 2.871579 2.475317 1.352491 7 H 1.088209 2.136632 3.474774 3.973293 3.397426 8 H 2.183992 3.392616 3.961356 3.475476 2.137932 9 C 4.227785 3.785759 2.489850 1.343321 2.444758 10 C 3.670622 2.442029 1.342842 2.487884 3.776842 11 H 2.133874 1.091079 2.191505 3.498956 3.911520 12 H 3.442030 3.915930 3.498225 2.191339 1.091407 13 S 3.197516 3.301282 3.290825 2.944770 2.663348 14 O 2.822272 2.518309 2.768743 3.112042 3.232915 15 O 3.799989 4.316158 4.519415 3.987425 3.220518 16 H 4.032778 2.698231 2.135579 3.487649 4.656724 17 H 4.597064 3.453436 2.141018 2.774698 4.220751 18 H 4.927299 4.226357 2.774805 2.139699 3.454127 19 H 4.886899 4.667617 3.489587 2.137659 2.707810 6 7 8 9 10 6 C 0.000000 7 H 2.183846 0.000000 8 H 1.091332 2.463528 0.000000 9 C 3.679033 5.313888 4.573692 0.000000 10 C 4.207640 4.565728 5.294910 2.950562 0.000000 11 H 3.435012 2.497963 4.305718 4.661645 2.645194 12 H 2.133159 4.306605 2.491314 2.645132 4.660990 13 S 2.882775 3.873745 3.454476 3.732751 4.301135 14 O 3.181271 3.417406 3.935980 4.071655 3.585400 15 O 3.202113 4.234021 3.320130 4.743559 5.639454 16 H 4.861559 4.749014 5.921298 4.031088 1.080638 17 H 4.910471 5.553325 5.992694 2.712448 1.080129 18 H 4.602014 6.009824 5.558990 1.080127 2.711075 19 H 4.050149 5.945655 4.766004 1.079539 4.029487 11 12 13 14 15 11 H 0.000000 12 H 5.000964 0.000000 13 S 4.002226 3.113010 0.000000 14 O 2.906607 4.014143 1.418888 0.000000 15 O 5.038900 3.350987 1.416491 2.596234 0.000000 16 H 2.444836 5.612840 4.946806 3.973760 6.285653 17 H 3.724648 4.933273 4.823745 4.294362 6.174968 18 H 4.930389 3.725214 4.433266 4.552766 5.576727 19 H 5.614819 2.448885 4.107046 4.747062 4.873656 16 17 18 19 16 H 0.000000 17 H 1.801625 0.000000 18 H 3.736023 2.098145 0.000000 19 H 5.110088 3.734678 1.799827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594447 0.8699202 0.8231084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0370151444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578411664583E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000626249 -0.000199735 0.000687334 2 6 -0.002287362 -0.000552835 0.002607034 3 6 -0.001260658 -0.000306248 0.001375494 4 6 -0.000993542 -0.000287946 0.001261170 5 6 -0.001585933 -0.000274756 0.002042884 6 6 -0.000238219 -0.000145339 0.000442487 7 1 -0.000021343 -0.000006636 0.000022223 8 1 0.000027734 -0.000013536 -0.000030756 9 6 0.000203747 -0.000205088 -0.000365158 10 6 0.000058466 0.000280502 -0.000431324 11 1 -0.000320731 -0.000036529 0.000394682 12 1 -0.000198670 -0.000030971 0.000232742 13 16 0.003694861 -0.000255904 -0.003688683 14 8 0.002583086 0.000826102 -0.004231498 15 8 0.000711893 0.001166051 0.000067491 16 1 -0.000006236 0.000037700 -0.000056836 17 1 0.000127351 0.000030668 -0.000150558 18 1 0.000093364 -0.000013461 -0.000109026 19 1 0.000038442 -0.000012040 -0.000069701 ------------------------------------------------------------------- Cartesian Forces: Max 0.004231498 RMS 0.001198549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005818149 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.94146 # 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 0.035586 -1.619514 1.227709 2 6 0 -0.950354 -1.626430 0.306091 3 6 0 -1.677969 -0.399628 -0.075638 4 6 0 -1.155980 0.891090 0.450263 5 6 0 0.006655 0.817544 1.354800 6 6 0 0.517984 -0.361105 1.775274 7 1 0 0.531017 -2.533407 1.549745 8 1 0 1.331792 -0.407119 2.500863 9 6 0 -1.715088 2.078175 0.162326 10 6 0 -2.782326 -0.483698 -0.835115 11 1 0 -1.263587 -2.548216 -0.186577 12 1 0 0.391441 1.767319 1.730237 13 16 0 1.442596 0.361208 -0.872285 14 8 0 0.761918 -0.768525 -1.392209 15 8 0 2.745025 0.546556 -0.348872 16 1 0 -3.167538 -1.417781 -1.218311 17 1 0 -3.375452 0.369591 -1.129721 18 1 0 -2.577678 2.193670 -0.477450 19 1 0 -1.353890 3.017110 0.553898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349631 0.000000 3 C 2.474491 1.476545 0.000000 4 C 2.885721 2.530015 1.488287 0.000000 5 C 2.440541 2.826423 2.523018 1.474895 0.000000 6 C 1.454692 2.432193 2.872206 2.475035 1.351839 7 H 1.088283 2.136292 3.474838 3.972656 3.397327 8 H 2.184257 3.392925 3.961954 3.475531 2.137580 9 C 4.227624 3.785444 2.489480 1.343384 2.444501 10 C 3.672322 2.442194 1.342937 2.487417 3.777218 11 H 2.133199 1.091111 2.190992 3.499424 3.913782 12 H 3.442355 3.917415 3.498471 2.191032 1.091369 13 S 3.211372 3.326482 3.309296 2.963529 2.688880 14 O 2.848808 2.559706 2.796871 3.134862 3.260689 15 O 3.810318 4.336666 4.531312 3.996893 3.236449 16 H 4.035309 2.698748 2.135686 3.487319 4.657583 17 H 4.598825 3.453513 2.141083 2.773872 4.220444 18 H 4.927179 4.225552 2.774189 2.139765 3.453932 19 H 4.887019 4.667625 3.489333 2.137726 2.707512 6 7 8 9 10 6 C 0.000000 7 H 2.184016 0.000000 8 H 1.091275 2.463122 0.000000 9 C 3.679443 5.313813 4.574814 0.000000 10 C 4.209656 4.568053 5.297225 2.949081 0.000000 11 H 3.436030 2.497126 4.306115 4.661445 2.643748 12 H 2.132658 4.306774 2.491245 2.644323 4.660569 13 S 2.895896 3.882783 3.461320 3.740236 4.308737 14 O 3.202880 3.438490 3.951124 4.081156 3.599047 15 O 3.208669 4.241786 3.320800 4.743394 5.643533 16 H 4.864277 4.752481 5.924329 4.029575 1.080619 17 H 4.912408 5.555847 5.995212 2.710249 1.080135 18 H 4.602691 6.009889 5.560433 1.080145 2.708894 19 H 4.050680 5.945824 4.767484 1.079534 4.028082 11 12 13 14 15 11 H 0.000000 12 H 5.003712 0.000000 13 S 4.032167 3.139298 0.000000 14 O 2.953560 4.039483 1.417724 0.000000 15 O 5.066845 3.369319 1.415852 2.598212 0.000000 16 H 2.442824 5.612943 4.953572 3.986527 6.290703 17 H 3.723317 4.931783 4.824928 4.299074 6.172623 18 H 4.929191 3.724423 4.435811 4.556785 5.573211 19 H 5.615097 2.447842 4.111952 4.753421 4.870291 16 17 18 19 16 H 0.000000 17 H 1.801603 0.000000 18 H 3.733549 2.095033 0.000000 19 H 5.108650 3.732378 1.799831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518408 0.8638061 0.8197803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5727544463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000216 -0.000061 0.000160 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644691718117E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665113 -0.000190210 0.000700168 2 6 -0.002068849 -0.000479531 0.002352458 3 6 -0.001167433 -0.000271123 0.001251736 4 6 -0.000914678 -0.000252177 0.001140244 5 6 -0.001395788 -0.000260652 0.001777670 6 6 -0.000282761 -0.000149522 0.000433886 7 1 -0.000032847 -0.000008516 0.000031770 8 1 0.000017324 -0.000013152 -0.000023246 9 6 0.000169315 -0.000189366 -0.000275576 10 6 0.000038891 0.000218384 -0.000342709 11 1 -0.000284345 -0.000026438 0.000354798 12 1 -0.000171494 -0.000029613 0.000200856 13 16 0.003426795 -0.000191365 -0.003418604 14 8 0.002454185 0.000754431 -0.003924331 15 8 0.000652226 0.001061877 0.000065635 16 1 -0.000005018 0.000030207 -0.000046923 17 1 0.000113324 0.000021425 -0.000129368 18 1 0.000080235 -0.000012158 -0.000089206 19 1 0.000036032 -0.000012502 -0.000059258 ------------------------------------------------------------------- Cartesian Forces: Max 0.003924331 RMS 0.001102952 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005945626 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.24467 # 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 0.031129 -1.620843 1.232499 2 6 0 -0.963627 -1.629287 0.321047 3 6 0 -1.685028 -0.401283 -0.067403 4 6 0 -1.161647 0.889192 0.457543 5 6 0 -0.002182 0.815869 1.365907 6 6 0 0.516036 -0.362004 1.778220 7 1 0 0.528294 -2.534463 1.552852 8 1 0 1.333330 -0.408329 2.499779 9 6 0 -1.714182 2.077226 0.160733 10 6 0 -2.782437 -0.482535 -0.837329 11 1 0 -1.286072 -2.553141 -0.161753 12 1 0 0.379181 1.765567 1.744903 13 16 0 1.450831 0.360794 -0.880576 14 8 0 0.773928 -0.764912 -1.411189 15 8 0 2.748285 0.551661 -0.348492 16 1 0 -3.168095 -1.415888 -1.221809 17 1 0 -3.368694 0.372631 -1.140150 18 1 0 -2.572734 2.193197 -0.484391 19 1 0 -1.351136 3.016561 0.549620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349205 0.000000 3 C 2.474321 1.476248 0.000000 4 C 2.885056 2.529937 1.488228 0.000000 5 C 2.440589 2.827525 2.523452 1.474741 0.000000 6 C 1.455206 2.432851 2.872725 2.474732 1.351272 7 H 1.088348 2.136004 3.474835 3.972029 3.397217 8 H 2.184472 3.393173 3.962444 3.475514 2.137269 9 C 4.227353 3.785139 2.489157 1.343435 2.444261 10 C 3.673701 2.442324 1.343017 2.487024 3.777555 11 H 2.132636 1.091134 2.190562 3.499810 3.915655 12 H 3.442597 3.918613 3.498664 2.190771 1.091330 13 S 3.226070 3.351705 3.328006 2.982416 2.713858 14 O 2.876362 2.601323 2.825678 3.158270 3.288385 15 O 3.821288 4.356960 4.543278 4.006393 3.251774 16 H 4.037408 2.699189 2.135782 3.487040 4.658328 17 H 4.600238 3.453566 2.141135 2.773178 4.220211 18 H 4.926937 4.224848 2.773666 2.139821 3.453747 19 H 4.886972 4.667581 3.489105 2.137775 2.707221 6 7 8 9 10 6 C 0.000000 7 H 2.184152 0.000000 8 H 1.091221 2.462763 0.000000 9 C 3.679672 5.313603 4.575637 0.000000 10 C 4.211359 4.569936 5.299182 2.947825 0.000000 11 H 3.436884 2.496426 4.306418 4.661285 2.642521 12 H 2.132229 4.306899 2.491198 2.643652 4.660226 13 S 2.909549 3.892963 3.468740 3.748035 4.316669 14 O 3.225085 3.460807 3.966832 4.091379 3.613418 15 O 3.215684 4.250604 3.322097 4.743445 5.647779 16 H 4.866587 4.755339 5.926906 4.028291 1.080604 17 H 4.914031 5.557875 5.997333 2.708385 1.080142 18 H 4.603147 6.009784 5.561523 1.080159 2.707043 19 H 4.050986 5.945805 4.768579 1.079530 4.026899 11 12 13 14 15 11 H 0.000000 12 H 5.005961 0.000000 13 S 4.061818 3.164642 0.000000 14 O 3.000409 4.064488 1.416673 0.000000 15 O 5.094183 3.386521 1.415249 2.600149 0.000000 16 H 2.441121 5.613038 4.960596 3.999898 6.295830 17 H 3.722192 4.930554 4.826524 4.304507 6.170591 18 H 4.928216 3.723763 4.438889 4.561744 5.570130 19 H 5.615324 2.446974 4.116986 4.760274 4.866989 16 17 18 19 16 H 0.000000 17 H 1.801585 0.000000 18 H 3.731452 2.092375 0.000000 19 H 5.107436 3.730446 1.799836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4443090 0.8576538 0.8163371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1068787183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705272131432E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000696757 -0.000182261 0.000712490 2 6 -0.001869290 -0.000415475 0.002114818 3 6 -0.001072355 -0.000239313 0.001130382 4 6 -0.000833809 -0.000220845 0.001020722 5 6 -0.001221245 -0.000243089 0.001535383 6 6 -0.000321419 -0.000152724 0.000429407 7 1 -0.000042686 -0.000010123 0.000040647 8 1 0.000008015 -0.000013004 -0.000015861 9 6 0.000130069 -0.000173939 -0.000191341 10 6 0.000013940 0.000164927 -0.000258399 11 1 -0.000251444 -0.000018464 0.000316950 12 1 -0.000145971 -0.000027352 0.000171013 13 16 0.003175109 -0.000131725 -0.003167645 14 8 0.002337433 0.000688927 -0.003636788 15 8 0.000596857 0.000960754 0.000064278 16 1 -0.000005427 0.000023588 -0.000036690 17 1 0.000099549 0.000013709 -0.000109730 18 1 0.000067048 -0.000010838 -0.000070963 19 1 0.000032384 -0.000012754 -0.000048671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003636788 RMS 0.001014549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005998685 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.54788 # 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 0.026040 -1.622228 1.237817 2 6 0 -0.976731 -1.631994 0.335741 3 6 0 -1.692099 -0.402873 -0.059277 4 6 0 -1.167275 0.887362 0.464654 5 6 0 -0.010614 0.814159 1.376372 6 6 0 0.513630 -0.363008 1.781411 7 1 0 0.524444 -2.535675 1.556936 8 1 0 1.334176 -0.409611 2.499170 9 6 0 -1.713484 2.076273 0.159578 10 6 0 -2.782733 -0.481611 -0.839144 11 1 0 -1.307899 -2.557693 -0.137558 12 1 0 0.367823 1.763739 1.758468 13 16 0 1.459181 0.360508 -0.888983 14 8 0 0.786440 -0.761327 -1.430445 15 8 0 2.751566 0.556709 -0.348078 16 1 0 -3.168778 -1.414329 -1.224739 17 1 0 -3.362349 0.375246 -1.149885 18 1 0 -2.568317 2.192740 -0.490391 19 1 0 -1.348484 3.015927 0.545849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348846 0.000000 3 C 2.474122 1.475985 0.000000 4 C 2.884410 2.529838 1.488170 0.000000 5 C 2.440598 2.828420 2.523816 1.474603 0.000000 6 C 1.455635 2.433405 2.873145 2.474412 1.350780 7 H 1.088407 2.135762 3.474773 3.971419 3.397098 8 H 2.184645 3.393366 3.962832 3.475435 2.136994 9 C 4.226990 3.784849 2.488879 1.343475 2.444030 10 C 3.674775 2.442412 1.343083 2.486700 3.777853 11 H 2.132169 1.091148 2.190203 3.500120 3.917183 12 H 3.442770 3.919564 3.498812 2.190552 1.091291 13 S 3.241668 3.376934 3.346899 3.001363 2.738236 14 O 2.904992 2.643151 2.855126 3.182228 3.315972 15 O 3.832926 4.377012 4.555257 4.015866 3.266443 16 H 4.039092 2.699546 2.135866 3.486810 4.658963 17 H 4.601326 3.453588 2.141175 2.772607 4.220041 18 H 4.926598 4.224244 2.773234 2.139870 3.453569 19 H 4.886780 4.667496 3.488903 2.137808 2.706926 6 7 8 9 10 6 C 0.000000 7 H 2.184259 0.000000 8 H 1.091167 2.462442 0.000000 9 C 3.679737 5.313284 4.576192 0.000000 10 C 4.212764 4.571410 5.300798 2.946780 0.000000 11 H 3.437594 2.495851 4.306641 4.661162 2.641491 12 H 2.131863 4.306983 2.491170 2.643097 4.659956 13 S 2.923790 3.904373 3.476822 3.756213 4.324984 14 O 3.247938 3.484450 3.983163 4.102410 3.628618 15 O 3.223191 4.260515 3.324092 4.743781 5.652231 16 H 4.868505 4.757628 5.929043 4.027222 1.080591 17 H 4.915356 5.559451 5.999079 2.706833 1.080148 18 H 4.603404 6.009545 5.562297 1.080169 2.705506 19 H 4.051084 5.945624 4.769322 1.079528 4.025922 11 12 13 14 15 11 H 0.000000 12 H 5.007768 0.000000 13 S 4.091121 3.188905 0.000000 14 O 3.047087 4.089054 1.415724 0.000000 15 O 5.120848 3.402453 1.414685 2.602011 0.000000 16 H 2.439696 5.613126 4.967976 4.014035 6.301111 17 H 3.721250 4.929565 4.828606 4.310795 6.168937 18 H 4.927450 3.723214 4.442600 4.567780 5.567586 19 H 5.615509 2.446248 4.122254 4.767734 4.863874 16 17 18 19 16 H 0.000000 17 H 1.801569 0.000000 18 H 3.729714 2.090145 0.000000 19 H 5.106429 3.728856 1.799839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368596 0.8514629 0.8127672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6392395636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760619293760E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000719722 -0.000175340 0.000722703 2 6 -0.001686639 -0.000359300 0.001893676 3 6 -0.000978020 -0.000210713 0.001014264 4 6 -0.000753797 -0.000193849 0.000906248 5 6 -0.001062598 -0.000223622 0.001316496 6 6 -0.000353442 -0.000155171 0.000427795 7 1 -0.000050840 -0.000011426 0.000048594 8 1 -0.000000134 -0.000013021 -0.000008724 9 6 0.000087939 -0.000158956 -0.000114649 10 6 -0.000014422 0.000120428 -0.000180685 11 1 -0.000221849 -0.000012358 0.000281318 12 1 -0.000122454 -0.000024514 0.000143581 13 16 0.002941237 -0.000078836 -0.002936795 14 8 0.002228040 0.000628841 -0.003365666 15 8 0.000545480 0.000864664 0.000063445 16 1 -0.000006985 0.000017962 -0.000026807 17 1 0.000086198 0.000007537 -0.000091758 18 1 0.000054147 -0.000009584 -0.000054542 19 1 0.000027862 -0.000012743 -0.000038493 ------------------------------------------------------------------- Cartesian Forces: Max 0.003365666 RMS 0.000933201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005966777 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.85108 # 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 0.020305 -1.623676 1.243689 2 6 0 -0.989643 -1.634559 0.350126 3 6 0 -1.699142 -0.404397 -0.051310 4 6 0 -1.172826 0.885601 0.471545 5 6 0 -0.018615 0.812427 1.386168 6 6 0 0.510750 -0.364116 1.784882 7 1 0 0.519447 -2.537045 1.562057 8 1 0 1.334295 -0.410976 2.499101 9 6 0 -1.713051 2.075314 0.158896 10 6 0 -2.783261 -0.480911 -0.840521 11 1 0 -1.329013 -2.561883 -0.114109 12 1 0 0.357451 1.761870 1.770827 13 16 0 1.467650 0.360353 -0.897516 14 8 0 0.799471 -0.757777 -1.449946 15 8 0 2.754867 0.561677 -0.347624 16 1 0 -3.169690 -1.413085 -1.227014 17 1 0 -3.356493 0.377461 -1.158850 18 1 0 -2.564526 2.192292 -0.495385 19 1 0 -1.346042 3.015211 0.542659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348543 0.000000 3 C 2.473896 1.475750 0.000000 4 C 2.883789 2.529724 1.488113 0.000000 5 C 2.440576 2.829137 2.524118 1.474480 0.000000 6 C 1.455993 2.433871 2.873472 2.474080 1.350353 7 H 1.088459 2.135558 3.474662 3.970832 3.396970 8 H 2.184782 3.393514 3.963128 3.475306 2.136751 9 C 4.226562 3.784580 2.488643 1.343506 2.443807 10 C 3.675571 2.442460 1.343139 2.486438 3.778112 11 H 2.131785 1.091154 2.189905 3.500361 3.918410 12 H 3.442885 3.920303 3.498924 2.190371 1.091252 13 S 3.258210 3.402142 3.365929 3.020318 2.761986 14 O 2.934714 2.685133 2.885156 3.206676 3.343403 15 O 3.845240 4.396779 4.567198 4.025262 3.280413 16 H 4.040395 2.699820 2.135941 3.486622 4.659495 17 H 4.602120 3.453580 2.141205 2.772146 4.219921 18 H 4.926189 4.223735 2.772884 2.139912 3.453394 19 H 4.886473 4.667382 3.488725 2.137826 2.706627 6 7 8 9 10 6 C 0.000000 7 H 2.184341 0.000000 8 H 1.091115 2.462153 0.000000 9 C 3.679665 5.312886 4.576518 0.000000 10 C 4.213892 4.572521 5.302097 2.945924 0.000000 11 H 3.438179 2.495387 4.306795 4.661074 2.640635 12 H 2.131552 4.307028 2.491158 2.642640 4.659750 13 S 2.938668 3.917078 3.485648 3.764831 4.333730 14 O 3.271459 3.509469 4.000160 4.114310 3.644725 15 O 3.231213 4.271541 3.326849 4.744466 5.656925 16 H 4.870061 4.759405 5.930771 4.026347 1.080580 17 H 4.916407 5.560628 6.000478 2.705561 1.080153 18 H 4.603494 6.009208 5.562802 1.080175 2.704252 19 H 4.051005 5.945315 4.769762 1.079526 4.025128 11 12 13 14 15 11 H 0.000000 12 H 5.009189 0.000000 13 S 4.120013 3.211984 0.000000 14 O 3.093494 4.113074 1.414869 0.000000 15 O 5.146770 3.417002 1.414158 2.603776 0.000000 16 H 2.438520 5.613209 4.975798 4.029065 6.306615 17 H 3.720470 4.928790 4.831246 4.318048 6.167718 18 H 4.926869 3.722758 4.447038 4.574993 5.565670 19 H 5.615658 2.445639 4.127861 4.775891 4.861058 16 17 18 19 16 H 0.000000 17 H 1.801554 0.000000 18 H 3.728304 2.088303 0.000000 19 H 5.105609 3.727569 1.799843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4295051 0.8452359 0.8090611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1699404898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.811186325751E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733130 -0.000168895 0.000729029 2 6 -0.001519283 -0.000310032 0.001688802 3 6 -0.000886457 -0.000185129 0.000905231 4 6 -0.000676825 -0.000170809 0.000799335 5 6 -0.000919990 -0.000203499 0.001121252 6 6 -0.000378457 -0.000156728 0.000427583 7 1 -0.000057314 -0.000012375 0.000055355 8 1 -0.000007103 -0.000013126 -0.000001987 9 6 0.000045026 -0.000144501 -0.000046854 10 6 -0.000044168 0.000084535 -0.000111174 11 1 -0.000195353 -0.000007853 0.000248060 12 1 -0.000101221 -0.000021426 0.000118829 13 16 0.002725602 -0.000033596 -0.002726029 14 8 0.002122107 0.000573336 -0.003108006 15 8 0.000497652 0.000774832 0.000062990 16 1 -0.000009246 0.000013348 -0.000017717 17 1 0.000073453 0.000002817 -0.000075548 18 1 0.000041877 -0.000008438 -0.000040075 19 1 0.000022829 -0.000012460 -0.000029076 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108006 RMS 0.000858546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005853854 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.15428 # 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 0.013931 -1.625192 1.250124 2 6 0 -1.002333 -1.636986 0.364153 3 6 0 -1.706120 -0.405853 -0.043545 4 6 0 -1.178269 0.883912 0.478181 5 6 0 -0.026167 0.810688 1.395278 6 6 0 0.507391 -0.365327 1.788665 7 1 0 0.513313 -2.538572 1.568244 8 1 0 1.333667 -0.412437 2.499629 9 6 0 -1.712937 2.074348 0.158706 10 6 0 -2.784062 -0.480412 -0.841434 11 1 0 -1.349365 -2.565720 -0.091519 12 1 0 0.348113 1.759990 1.781914 13 16 0 1.476239 0.360331 -0.906186 14 8 0 0.813019 -0.754270 -1.469641 15 8 0 2.758183 0.566548 -0.347124 16 1 0 -3.170914 -1.412128 -1.228583 17 1 0 -3.351192 0.379310 -1.166981 18 1 0 -2.561441 2.191841 -0.499337 19 1 0 -1.343910 3.014418 0.540102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348287 0.000000 3 C 2.473650 1.475541 0.000000 4 C 2.883199 2.529601 1.488059 0.000000 5 C 2.440530 2.829705 2.524367 1.474370 0.000000 6 C 1.456293 2.434260 2.873720 2.473745 1.349981 7 H 1.088507 2.135387 3.474513 3.970275 3.396837 8 H 2.184889 3.393623 3.963343 3.475140 2.136533 9 C 4.226093 3.784331 2.488443 1.343530 2.443592 10 C 3.676126 2.442470 1.343184 2.486229 3.778334 11 H 2.131473 1.091153 2.189657 3.500542 3.919381 12 H 3.442954 3.920867 3.499007 2.190222 1.091213 13 S 3.275716 3.427296 3.385054 3.039247 2.785100 14 O 2.965496 2.727176 2.915682 3.231545 3.370621 15 O 3.858218 4.416216 4.579053 4.034539 3.293656 16 H 4.041364 2.700021 2.136007 3.486471 4.659935 17 H 4.602660 3.453543 2.141227 2.771783 4.219841 18 H 4.925738 4.223310 2.772604 2.139950 3.453225 19 H 4.886086 4.667247 3.488566 2.137832 2.706325 6 7 8 9 10 6 C 0.000000 7 H 2.184403 0.000000 8 H 1.091064 2.461892 0.000000 9 C 3.679489 5.312440 4.576660 0.000000 10 C 4.214775 4.573320 5.303114 2.945231 0.000000 11 H 3.438657 2.495019 4.306894 4.661011 2.639931 12 H 2.131287 4.307039 2.491158 2.642263 4.659600 13 S 2.954228 3.931115 3.495293 3.773950 4.342949 14 O 3.295640 3.535859 4.017839 4.127112 3.661780 15 O 3.239761 4.283672 3.330414 4.745550 5.661886 16 H 4.871294 4.760740 5.932133 4.025641 1.080571 17 H 4.917214 5.561465 6.001567 2.704529 1.080158 18 H 4.603454 6.008811 5.563086 1.080178 2.703244 19 H 4.050790 5.944918 4.769958 1.079526 4.024489 11 12 13 14 15 11 H 0.000000 12 H 5.010284 0.000000 13 S 4.148432 3.233820 0.000000 14 O 3.139502 4.136454 1.414100 0.000000 15 O 5.171885 3.430093 1.413668 2.605431 0.000000 16 H 2.437566 5.613286 4.984133 4.045072 6.312395 17 H 3.719830 4.928196 4.834508 4.326345 6.166984 18 H 4.926442 3.722379 4.452282 4.583453 5.564454 19 H 5.615773 2.445123 4.133905 4.784811 4.858642 16 17 18 19 16 H 0.000000 17 H 1.801540 0.000000 18 H 3.727177 2.086798 0.000000 19 H 5.104949 3.726541 1.799847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222595 0.8389785 0.8052119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6993297233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857400715233E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000736685 -0.000162408 0.000729887 2 6 -0.001366003 -0.000266895 0.001500087 3 6 -0.000799200 -0.000162342 0.000804452 4 6 -0.000604531 -0.000151195 0.000701563 5 6 -0.000793412 -0.000183716 0.000949613 6 6 -0.000396453 -0.000157085 0.000427313 7 1 -0.000062128 -0.000012917 0.000060701 8 1 -0.000012903 -0.000013241 0.000004185 9 6 0.000003392 -0.000130641 0.000011390 10 6 -0.000073393 0.000056440 -0.000050868 11 1 -0.000171734 -0.000004685 0.000217315 12 1 -0.000082477 -0.000018390 0.000096938 13 16 0.002527900 0.000003922 -0.002534573 14 8 0.002016840 0.000521506 -0.002861531 15 8 0.000452919 0.000691888 0.000062630 16 1 -0.000011802 0.000009691 -0.000009718 17 1 0.000061483 -0.000000592 -0.000061146 18 1 0.000030571 -0.000007406 -0.000027599 19 1 0.000017618 -0.000011932 -0.000020638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861531 RMS 0.000790089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005672556 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.45747 # 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 0.006942 -1.626776 1.257113 2 6 0 -1.014773 -1.639280 0.377774 3 6 0 -1.713003 -0.407241 -0.036016 4 6 0 -1.183584 0.882293 0.484541 5 6 0 -0.033266 0.808953 1.403709 6 6 0 0.503561 -0.366638 1.792781 7 1 0 0.506082 -2.540250 1.575488 8 1 0 1.332287 -0.414000 2.500794 9 6 0 -1.713183 2.073375 0.159016 10 6 0 -2.785167 -0.480088 -0.841871 11 1 0 -1.368912 -2.569220 -0.069884 12 1 0 0.339824 1.758124 1.791708 13 16 0 1.484955 0.360438 -0.915008 14 8 0 0.827060 -0.750822 -1.489457 15 8 0 2.761509 0.571308 -0.346572 16 1 0 -3.172514 -1.411421 -1.229426 17 1 0 -3.346501 0.380834 -1.174235 18 1 0 -2.559119 2.191378 -0.502236 19 1 0 -1.342171 3.013556 0.538208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348071 0.000000 3 C 2.473390 1.475353 0.000000 4 C 2.882646 2.529472 1.488007 0.000000 5 C 2.440467 2.830149 2.524570 1.474272 0.000000 6 C 1.456542 2.434584 2.873900 2.473414 1.349657 7 H 1.088549 2.135244 3.474336 3.969753 3.396699 8 H 2.184972 3.393702 3.963489 3.474947 2.136339 9 C 4.225608 3.784104 2.488271 1.343547 2.443388 10 C 3.676479 2.442449 1.343222 2.486066 3.778520 11 H 2.131220 1.091146 2.189451 3.500668 3.920137 12 H 3.442985 3.921288 3.499069 2.190099 1.091176 13 S 3.294184 3.452361 3.404246 3.058131 2.807598 14 O 2.997255 2.769162 2.946601 3.256750 3.397568 15 O 3.871823 4.435277 4.590780 4.043664 3.306165 16 H 4.042054 2.700160 2.136066 3.486353 4.660294 17 H 4.602992 3.453484 2.141243 2.771500 4.219788 18 H 4.925269 4.222957 2.772381 2.139984 3.453065 19 H 4.885653 4.667099 3.488424 2.137828 2.706030 6 7 8 9 10 6 C 0.000000 7 H 2.184448 0.000000 8 H 1.091015 2.461655 0.000000 9 C 3.679240 5.311974 4.576663 0.000000 10 C 4.215447 4.573862 5.303886 2.944673 0.000000 11 H 3.439046 2.494733 4.306952 4.660966 2.639359 12 H 2.131062 4.307019 2.491166 2.641951 4.659496 13 S 2.970504 3.946486 3.505819 3.783618 4.352674 14 O 3.320442 3.563561 4.036188 4.140820 3.679789 15 O 3.248831 4.296867 3.334817 4.747072 5.667130 16 H 4.872252 4.761709 5.933180 4.025074 1.080564 17 H 4.917812 5.562024 6.002388 2.703698 1.080161 18 H 4.603320 6.008386 5.563202 1.080178 2.702440 19 H 4.050480 5.944472 4.769969 1.079526 4.023979 11 12 13 14 15 11 H 0.000000 12 H 5.011109 0.000000 13 S 4.176324 3.254407 0.000000 14 O 3.184972 4.159117 1.413406 0.000000 15 O 5.196137 3.441705 1.413215 2.606973 0.000000 16 H 2.436805 5.613358 4.993031 4.062093 6.318487 17 H 3.719310 4.927752 4.838448 4.335738 6.166773 18 H 4.926136 3.722063 4.458391 4.593185 5.563985 19 H 5.615859 2.444683 4.140472 4.794531 4.856706 16 17 18 19 16 H 0.000000 17 H 1.801526 0.000000 18 H 3.726288 2.085576 0.000000 19 H 5.104421 3.725725 1.799851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151369 0.8326994 0.8012150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2279525992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000306 -0.000097 0.000292 Rot= 1.000000 0.000068 0.000038 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899656591599E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000730681 -0.000155498 0.000724029 2 6 -0.001225808 -0.000229279 0.001327525 3 6 -0.000717439 -0.000142130 0.000712519 4 6 -0.000538095 -0.000134424 0.000613835 5 6 -0.000682656 -0.000165024 0.000801176 6 6 -0.000407683 -0.000155856 0.000425743 7 1 -0.000065344 -0.000013024 0.000064481 8 1 -0.000017582 -0.000013295 0.000009643 9 6 -0.000035116 -0.000117459 0.000059942 10 6 -0.000100452 0.000035161 -0.000000202 11 1 -0.000150753 -0.000002573 0.000189197 12 1 -0.000066328 -0.000015640 0.000077983 13 16 0.002347336 0.000034238 -0.002361171 14 8 0.001910561 0.000472515 -0.002624882 15 8 0.000410894 0.000615993 0.000062052 16 1 -0.000014325 0.000006885 -0.000002951 17 1 0.000050452 -0.000002891 -0.000048572 18 1 0.000020496 -0.000006487 -0.000017072 19 1 0.000012525 -0.000011212 -0.000013275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624882 RMS 0.000727292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005447442 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.76066 # 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 -0.000620 -1.628422 1.264628 2 6 0 -1.026935 -1.641446 0.390952 3 6 0 -1.719770 -0.408561 -0.028744 4 6 0 -1.188760 0.880744 0.490619 5 6 0 -0.039929 0.807229 1.411488 6 6 0 0.499273 -0.368044 1.797242 7 1 0 0.497822 -2.542064 1.583744 8 1 0 1.330163 -0.415667 2.502620 9 6 0 -1.713817 2.072398 0.159821 10 6 0 -2.786596 -0.479911 -0.841836 11 1 0 -1.387625 -2.572401 -0.049279 12 1 0 0.332554 1.756291 1.800240 13 16 0 1.493804 0.360669 -0.924000 14 8 0 0.841552 -0.747450 -1.509308 15 8 0 2.764836 0.575946 -0.345968 16 1 0 -3.174532 -1.410924 -1.229553 17 1 0 -3.342457 0.382075 -1.180591 18 1 0 -2.557586 2.190899 -0.504102 19 1 0 -1.340887 3.012637 0.536986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347888 0.000000 3 C 2.473126 1.475185 0.000000 4 C 2.882131 2.529340 1.487957 0.000000 5 C 2.440391 2.830492 2.524734 1.474184 0.000000 6 C 1.456751 2.434854 2.874025 2.473093 1.349375 7 H 1.088587 2.135123 3.474143 3.969269 3.396560 8 H 2.185036 3.393757 3.963578 3.474738 2.136164 9 C 4.225129 3.783896 2.488122 1.343559 2.443199 10 C 3.676674 2.442404 1.343252 2.485940 3.778674 11 H 2.131016 1.091136 2.189279 3.500749 3.920717 12 H 3.442988 3.921596 3.499115 2.189997 1.091141 13 S 3.313590 3.477310 3.423486 3.076974 2.829533 14 O 3.029865 2.810953 2.977798 3.282208 3.424191 15 O 3.886001 4.453920 4.602345 4.052616 3.317958 16 H 4.042520 2.700250 2.136119 3.486262 4.660584 17 H 4.603158 3.453407 2.141253 2.771285 4.219753 18 H 4.924804 4.222663 2.772200 2.140014 3.452915 19 H 4.885203 4.666945 3.488295 2.137817 2.705747 6 7 8 9 10 6 C 0.000000 7 H 2.184479 0.000000 8 H 1.090965 2.461441 0.000000 9 C 3.678950 5.311513 4.576570 0.000000 10 C 4.215944 4.574201 5.304453 2.944224 0.000000 11 H 3.439362 2.494513 4.306978 4.660931 2.638898 12 H 2.130869 4.306975 2.491177 2.641691 4.659427 13 S 2.987520 3.963158 3.517272 3.793878 4.362929 14 O 3.345799 3.592458 4.055168 4.155412 3.698724 15 O 3.258411 4.311047 3.340065 4.749055 5.672664 16 H 4.872980 4.762385 5.933965 4.024622 1.080557 17 H 4.918237 5.562363 6.002984 2.703029 1.080164 18 H 4.603125 6.007958 5.563197 1.080177 2.701802 19 H 4.050116 5.944010 4.769853 1.079527 4.023570 11 12 13 14 15 11 H 0.000000 12 H 5.011717 0.000000 13 S 4.203649 3.273796 0.000000 14 O 3.229761 4.181017 1.412780 0.000000 15 O 5.219487 3.451871 1.412794 2.608401 0.000000 16 H 2.436209 5.613426 5.002526 4.080121 6.324908 17 H 3.718892 4.927426 4.843110 4.346241 6.167107 18 H 4.925921 3.721799 4.465402 4.604180 5.564284 19 H 5.615918 2.444304 4.147636 4.805061 4.855310 16 17 18 19 16 H 0.000000 17 H 1.801511 0.000000 18 H 3.725591 2.084587 0.000000 19 H 5.103999 3.725078 1.799854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081504 0.8264094 0.7970685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7564779234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938311289860E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715806 -0.000147881 0.000710777 2 6 -0.001097915 -0.000196628 0.001171013 3 6 -0.000642062 -0.000124251 0.000629680 4 6 -0.000478237 -0.000119923 0.000536474 5 6 -0.000587247 -0.000147899 0.000675079 6 6 -0.000412652 -0.000152802 0.000421954 7 1 -0.000067056 -0.000012708 0.000066624 8 1 -0.000021217 -0.000013230 0.000014287 9 6 -0.000069091 -0.000105057 0.000099109 10 6 -0.000124033 0.000019610 0.000040862 11 1 -0.000132189 -0.000001269 0.000163787 12 1 -0.000052797 -0.000013337 0.000061968 13 16 0.002182882 0.000058301 -0.002204232 14 8 0.001802597 0.000425576 -0.002397677 15 8 0.000371255 0.000547001 0.000060957 16 1 -0.000016564 0.000004815 0.000002537 17 1 0.000040499 -0.000004290 -0.000037779 18 1 0.000011853 -0.000005668 -0.000008418 19 1 0.000007780 -0.000010360 -0.000007004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397677 RMS 0.000669630 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 = 0.000000042 at pt 68 Maximum DWI gradient std dev = 0.005205314 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.06386 # 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 -0.008699 -1.630121 1.272621 2 6 0 -1.038800 -1.643487 0.403658 3 6 0 -1.726409 -0.409813 -0.021740 4 6 0 -1.193799 0.879261 0.496421 5 6 0 -0.046187 0.805524 1.418664 6 6 0 0.494550 -0.369536 1.802049 7 1 0 0.488632 -2.543994 1.592926 8 1 0 1.327322 -0.417435 2.505111 9 6 0 -1.714850 2.071422 0.161106 10 6 0 -2.788358 -0.479851 -0.841346 11 1 0 -1.405494 -2.575283 -0.029750 12 1 0 0.326236 1.754499 1.807589 13 16 0 1.502796 0.361019 -0.933184 14 8 0 0.856443 -0.744178 -1.529098 15 8 0 2.768156 0.580455 -0.345309 16 1 0 -3.176984 -1.410595 -1.229001 17 1 0 -3.339075 0.383079 -1.186053 18 1 0 -2.556840 2.190403 -0.504982 19 1 0 -1.340099 3.011674 0.536431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347733 0.000000 3 C 2.472863 1.475032 0.000000 4 C 2.881658 2.529207 1.487910 0.000000 5 C 2.440308 2.830755 2.524867 1.474104 0.000000 6 C 1.456925 2.435080 2.874106 2.472788 1.349128 7 H 1.088621 2.135022 3.473943 3.968825 3.396420 8 H 2.185084 3.393795 3.963623 3.474523 2.136007 9 C 4.224670 3.783705 2.487990 1.343568 2.443027 10 C 3.676749 2.442342 1.343278 2.485845 3.778800 11 H 2.130854 1.091123 2.189134 3.500792 3.921157 12 H 3.442968 3.921819 3.499149 2.189911 1.091108 13 S 3.333891 3.502128 3.442771 3.095799 2.850986 14 O 3.063167 2.852410 3.009160 3.307835 3.450451 15 O 3.900675 4.472112 4.613723 4.061390 3.329082 16 H 4.042813 2.700305 2.136168 3.486193 4.660816 17 H 4.603201 3.453320 2.141260 2.771123 4.219730 18 H 4.924358 4.222414 2.772050 2.140042 3.452779 19 H 4.884759 4.666791 3.488175 2.137800 2.705483 6 7 8 9 10 6 C 0.000000 7 H 2.184499 0.000000 8 H 1.090917 2.461247 0.000000 9 C 3.678643 5.311073 4.576415 0.000000 10 C 4.216300 4.574388 5.304856 2.943862 0.000000 11 H 3.439619 2.494348 4.306984 4.660900 2.638529 12 H 2.130701 4.306913 2.491186 2.641473 4.659386 13 S 3.005290 3.981062 3.529682 3.804759 4.373727 14 O 3.371626 3.622382 4.074718 4.170843 3.718526 15 O 3.268473 4.326103 3.346144 4.751503 5.678481 16 H 4.873524 4.762836 5.934538 4.024261 1.080551 17 H 4.918523 5.562537 6.003397 2.702489 1.080167 18 H 4.602897 6.007548 5.563110 1.080175 2.701295 19 H 4.049729 5.943558 4.769657 1.079529 4.023241 11 12 13 14 15 11 H 0.000000 12 H 5.012157 0.000000 13 S 4.230391 3.292099 0.000000 14 O 3.273735 4.202141 1.412213 0.000000 15 O 5.241909 3.460683 1.412405 2.609724 0.000000 16 H 2.435750 5.613489 5.012630 4.099110 6.331657 17 H 3.718558 4.927190 4.848520 4.357839 6.167989 18 H 4.925769 3.721576 4.473326 4.616392 5.565341 19 H 5.615953 2.443973 4.155453 4.816392 4.854488 16 17 18 19 16 H 0.000000 17 H 1.801494 0.000000 18 H 3.725046 2.083787 0.000000 19 H 5.103662 3.724563 1.799858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013108 0.8201204 0.7927726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2856129519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973685603475E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000693133 -0.000139458 0.000690064 2 6 -0.000981657 -0.000168409 0.001030279 3 6 -0.000573564 -0.000108463 0.000555834 4 6 -0.000425329 -0.000107197 0.000469390 5 6 -0.000506498 -0.000132585 0.000570092 6 6 -0.000412008 -0.000147835 0.000415390 7 1 -0.000067391 -0.000012018 0.000067171 8 1 -0.000023899 -0.000013012 0.000018057 9 6 -0.000097582 -0.000093522 0.000129489 10 6 -0.000143258 0.000008746 0.000072802 11 1 -0.000115811 -0.000000538 0.000141099 12 1 -0.000041791 -0.000011539 0.000048793 13 16 0.002033285 0.000077132 -0.002062028 14 8 0.001693185 0.000380167 -0.002180335 15 8 0.000333795 0.000484559 0.000059107 16 1 -0.000018347 0.000003346 0.000006780 17 1 0.000031721 -0.000004998 -0.000028689 18 1 0.000004726 -0.000004940 -0.000001494 19 1 0.000003556 -0.000009436 -0.000001802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180335 RMS 0.000616634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004972827 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.36706 # 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 -0.017226 -1.631861 1.281029 2 6 0 -1.050355 -1.645410 0.415877 3 6 0 -1.732914 -0.410999 -0.015002 4 6 0 -1.198713 0.877842 0.501972 5 6 0 -0.052091 0.803841 1.425308 6 6 0 0.489420 -0.371102 1.807196 7 1 0 0.478630 -2.546014 1.602919 8 1 0 1.323800 -0.419295 2.508255 9 6 0 -1.716281 2.070450 0.162848 10 6 0 -2.790447 -0.479881 -0.840431 11 1 0 -1.422522 -2.577888 -0.011316 12 1 0 0.320763 1.752754 1.813881 13 16 0 1.511941 0.361480 -0.942583 14 8 0 0.871673 -0.741031 -1.548733 15 8 0 2.771462 0.584829 -0.344598 16 1 0 -3.179864 -1.410394 -1.227828 17 1 0 -3.336356 0.383888 -1.190648 18 1 0 -2.556848 2.189892 -0.504948 19 1 0 -1.339825 3.010680 0.536523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347601 0.000000 3 C 2.472607 1.474894 0.000000 4 C 2.881224 2.529076 1.487866 0.000000 5 C 2.440220 2.830956 2.524974 1.474031 0.000000 6 C 1.457071 2.435270 2.874155 2.472502 1.348912 7 H 1.088652 2.134937 3.473742 3.968420 3.396283 8 H 2.185120 3.393821 3.963634 3.474307 2.135863 9 C 4.224242 3.783529 2.487870 1.343575 2.442874 10 C 3.676738 2.442270 1.343299 2.485774 3.778902 11 H 2.130723 1.091108 2.189010 3.500804 3.921487 12 H 3.442932 3.921977 3.499176 2.189837 1.091076 13 S 3.355027 3.526809 3.462111 3.114646 2.872070 14 O 3.096977 2.893403 3.040579 3.333563 3.476333 15 O 3.915757 4.489830 4.624901 4.069991 3.339608 16 H 4.042981 2.700335 2.136212 3.486143 4.661001 17 H 4.603157 3.453226 2.141264 2.771005 4.219713 18 H 4.923940 4.222201 2.771922 2.140068 3.452656 19 H 4.884336 4.666639 3.488063 2.137779 2.705242 6 7 8 9 10 6 C 0.000000 7 H 2.184511 0.000000 8 H 1.090869 2.461072 0.000000 9 C 3.678338 5.310666 4.576227 0.000000 10 C 4.216549 4.574465 5.305129 2.943567 0.000000 11 H 3.439828 2.494224 4.306977 4.660866 2.638235 12 H 2.130552 4.306836 2.491192 2.641286 4.659362 13 S 3.023823 4.000104 3.543062 3.816277 4.385072 14 O 3.397826 3.653129 4.094762 4.187056 3.739119 15 O 3.278983 4.341898 3.353022 4.754409 5.684565 16 H 4.873925 4.763123 5.934946 4.023969 1.080545 17 H 4.918703 5.562595 6.003669 2.702052 1.080169 18 H 4.602657 6.007166 5.562974 1.080172 2.700889 19 H 4.049344 5.943132 4.769418 1.079530 4.022974 11 12 13 14 15 11 H 0.000000 12 H 5.012470 0.000000 13 S 4.256550 3.309478 0.000000 14 O 3.316779 4.222516 1.411698 0.000000 15 O 5.263398 3.468285 1.412042 2.610947 0.000000 16 H 2.435404 5.613546 5.023339 4.118978 6.338714 17 H 3.718292 4.927018 4.854690 4.370489 6.169409 18 H 4.925657 3.721385 4.482149 4.629747 5.567120 19 H 5.615964 2.443680 4.163962 4.828494 4.854256 16 17 18 19 16 H 0.000000 17 H 1.801477 0.000000 18 H 3.724616 2.083139 0.000000 19 H 5.103388 3.724150 1.799861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3946255 0.8138441 0.7883291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8160262986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000378 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100606682860E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663972 -0.000130258 0.000662433 2 6 -0.000876373 -0.000144100 0.000904753 3 6 -0.000512171 -0.000094533 0.000490701 4 6 -0.000379392 -0.000095847 0.000412181 5 6 -0.000439432 -0.000119080 0.000484520 6 6 -0.000406523 -0.000141085 0.000405933 7 1 -0.000066503 -0.000011039 0.000066251 8 1 -0.000025738 -0.000012628 0.000020953 9 6 -0.000120143 -0.000082901 0.000151870 10 6 -0.000157649 0.000001603 0.000096389 11 1 -0.000101400 -0.000000191 0.000121081 12 1 -0.000033142 -0.000010223 0.000038302 13 16 0.001897230 0.000091698 -0.001932829 14 8 0.001583206 0.000335997 -0.001973837 15 8 0.000298369 0.000428215 0.000056345 16 1 -0.000019580 0.000002355 0.000009867 17 1 0.000024156 -0.000005201 -0.000021167 18 1 -0.000000882 -0.000004295 0.000003837 19 1 -0.000000060 -0.000008490 0.000002416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973837 RMS 0.000567911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004774710 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.67027 # 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 -0.026127 -1.633624 1.289780 2 6 0 -1.061595 -1.647219 0.427604 3 6 0 -1.739290 -0.412120 -0.008519 4 6 0 -1.203524 0.876484 0.507307 5 6 0 -0.057707 0.802181 1.431511 6 6 0 0.483916 -0.372728 1.812667 7 1 0 0.467953 -2.548096 1.613583 8 1 0 1.319643 -0.421236 2.512024 9 6 0 -1.718097 2.069488 0.165015 10 6 0 -2.792849 -0.479974 -0.839128 11 1 0 -1.438729 -2.580240 0.006030 12 1 0 0.315998 1.751053 1.819282 13 16 0 1.521252 0.362044 -0.952224 14 8 0 0.887182 -0.738041 -1.568123 15 8 0 2.774742 0.589065 -0.343839 16 1 0 -3.183146 -1.410285 -1.226109 17 1 0 -3.334278 0.384543 -1.194422 18 1 0 -2.557551 2.189374 -0.504094 19 1 0 -1.340064 3.009665 0.537232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347488 0.000000 3 C 2.472363 1.474769 0.000000 4 C 2.880828 2.528947 1.487825 0.000000 5 C 2.440129 2.831109 2.525061 1.473964 0.000000 6 C 1.457193 2.435432 2.874180 2.472236 1.348720 7 H 1.088679 2.134863 3.473547 3.968052 3.396148 8 H 2.185146 3.393837 3.963621 3.474096 2.135732 9 C 4.223848 3.783366 2.487758 1.343579 2.442739 10 C 3.676671 2.442194 1.343317 2.485723 3.778984 11 H 2.130619 1.091092 2.188902 3.500792 3.921733 12 H 3.442885 3.922089 3.499198 2.189771 1.091045 13 S 3.376929 3.551360 3.481528 3.133573 2.892926 14 O 3.131104 2.933814 3.071961 3.359338 3.501842 15 O 3.931148 4.507058 4.635871 4.078439 3.349634 16 H 4.043061 2.700349 2.136253 3.486108 4.661150 17 H 4.603055 3.453131 2.141267 2.770920 4.219699 18 H 4.923556 4.222012 2.771807 2.140093 3.452548 19 H 4.883942 4.666491 3.487957 2.137756 2.705025 6 7 8 9 10 6 C 0.000000 7 H 2.184517 0.000000 8 H 1.090822 2.460915 0.000000 9 C 3.678048 5.310296 4.576027 0.000000 10 C 4.216717 4.574467 5.305305 2.943323 0.000000 11 H 3.440001 2.494132 4.306961 4.660825 2.638002 12 H 2.130419 4.306749 2.491191 2.641125 4.659351 13 S 3.043119 4.020164 3.557413 3.828441 4.396959 14 O 3.424298 3.684468 4.115214 4.203982 3.760407 15 O 3.289901 4.358274 3.360650 4.757750 5.690890 16 H 4.874220 4.763296 5.935230 4.023731 1.080539 17 H 4.918805 5.562573 6.003832 2.701694 1.080170 18 H 4.602419 6.006817 5.562812 1.080168 2.700561 19 H 4.048978 5.942741 4.769164 1.079532 4.022752 11 12 13 14 15 11 H 0.000000 12 H 5.012689 0.000000 13 S 4.282146 3.326143 0.000000 14 O 3.358797 4.242211 1.411228 0.000000 15 O 5.283960 3.474871 1.411704 2.612081 0.000000 16 H 2.435150 5.613597 5.034632 4.139620 6.346040 17 H 3.718081 4.926893 4.861618 4.384127 6.171341 18 H 4.925566 3.721221 4.491835 4.644147 5.569562 19 H 5.615955 2.443419 4.173188 4.841327 4.854608 16 17 18 19 16 H 0.000000 17 H 1.801458 0.000000 18 H 3.724274 2.082612 0.000000 19 H 5.103164 3.723813 1.799865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880983 0.8075913 0.7837417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3482902005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103571349948E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629731 -0.000120438 0.000628880 2 6 -0.000781399 -0.000123188 0.000793612 3 6 -0.000457747 -0.000082224 0.000433767 4 6 -0.000340147 -0.000085565 0.000364150 5 6 -0.000384855 -0.000107223 0.000416390 6 6 -0.000397072 -0.000132824 0.000393859 7 1 -0.000064557 -0.000009876 0.000064063 8 1 -0.000026852 -0.000012090 0.000023030 9 6 -0.000136808 -0.000073200 0.000167225 10 6 -0.000167157 -0.000002666 0.000112642 11 1 -0.000088742 -0.000000077 0.000103593 12 1 -0.000026605 -0.000009292 0.000030263 13 16 0.001773411 0.000102766 -0.001815013 14 8 0.001473954 0.000293012 -0.001779418 15 8 0.000264851 0.000377496 0.000052604 16 1 -0.000020237 0.000001723 0.000011919 17 1 0.000017786 -0.000005051 -0.000015053 18 1 -0.000005064 -0.000003720 0.000007758 19 1 -0.000003029 -0.000007566 0.000005729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815013 RMS 0.000523143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004631611 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.97348 # 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 -0.035322 -1.635394 1.298791 2 6 0 -1.072517 -1.648918 0.438844 3 6 0 -1.745546 -0.413177 -0.002271 4 6 0 -1.208261 0.875185 0.512470 5 6 0 -0.063110 0.800547 1.437375 6 6 0 0.478068 -0.374400 1.818445 7 1 0 0.456746 -2.550210 1.624761 8 1 0 1.314900 -0.423243 2.516383 9 6 0 -1.720273 2.068543 0.167572 10 6 0 -2.795541 -0.480107 -0.837481 11 1 0 -1.454139 -2.582360 0.022314 12 1 0 0.311779 1.749391 1.823986 13 16 0 1.530739 0.362705 -0.962132 14 8 0 0.902912 -0.735239 -1.587190 15 8 0 2.777988 0.593159 -0.343038 16 1 0 -3.186783 -1.410234 -1.223931 17 1 0 -3.332808 0.385080 -1.197432 18 1 0 -2.558869 2.188857 -0.502527 19 1 0 -1.340798 3.008643 0.538520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347392 0.000000 3 C 2.472133 1.474655 0.000000 4 C 2.880468 2.528822 1.487787 0.000000 5 C 2.440038 2.831227 2.525133 1.473903 0.000000 6 C 1.457298 2.435571 2.874190 2.471990 1.348550 7 H 1.088704 2.134800 3.473360 3.967716 3.396018 8 H 2.185164 3.393848 3.963590 3.473892 2.135611 9 C 4.223490 3.783212 2.487654 1.343583 2.442622 10 C 3.676568 2.442117 1.343334 2.485687 3.779050 11 H 2.130535 1.091076 2.188807 3.500761 3.921915 12 H 3.442830 3.922168 3.499214 2.189711 1.091016 13 S 3.399518 3.575795 3.501053 3.152651 2.913708 14 O 3.165352 2.973541 3.103228 3.385127 3.527015 15 O 3.946742 4.523786 4.646633 4.086761 3.359274 16 H 4.043084 2.700354 2.136291 3.486084 4.661270 17 H 4.602919 3.453037 2.141267 2.770861 4.219685 18 H 4.923203 4.221841 2.771702 2.140116 3.452454 19 H 4.883581 4.666346 3.487855 2.137730 2.704832 6 7 8 9 10 6 C 0.000000 7 H 2.184518 0.000000 8 H 1.090776 2.460774 0.000000 9 C 3.677778 5.309962 4.575826 0.000000 10 C 4.216827 4.574422 5.305409 2.943120 0.000000 11 H 3.440145 2.494063 4.306942 4.660776 2.637817 12 H 2.130298 4.306655 2.491185 2.640984 4.659346 13 S 3.063176 4.041108 3.572726 3.841249 4.409373 14 O 3.450949 3.716156 4.135987 4.221550 3.782290 15 O 3.301184 4.375063 3.368975 4.761495 5.697421 16 H 4.874437 4.763391 5.935424 4.023534 1.080532 17 H 4.918851 5.562502 6.003915 2.701399 1.080171 18 H 4.602193 6.006500 5.562641 1.080163 2.700292 19 H 4.048637 5.942385 4.768912 1.079533 4.022566 11 12 13 14 15 11 H 0.000000 12 H 5.012839 0.000000 13 S 4.307208 3.342337 0.000000 14 O 3.399713 4.261332 1.410796 0.000000 15 O 5.303613 3.480669 1.411388 2.613133 0.000000 16 H 2.434967 5.613641 5.046471 4.160912 6.353586 17 H 3.717914 4.926797 4.869287 4.398676 6.173744 18 H 4.925485 3.721077 4.502329 4.659481 5.572588 19 H 5.615927 2.443185 4.183142 4.854846 4.855524 16 17 18 19 16 H 0.000000 17 H 1.801438 0.000000 18 H 3.723997 2.082183 0.000000 19 H 5.102977 3.723535 1.799868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817282 0.8013712 0.7790155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8828502249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106286071672E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591834 -0.000110206 0.000590754 2 6 -0.000695966 -0.000105182 0.000695741 3 6 -0.000409912 -0.000071305 0.000384378 4 6 -0.000307071 -0.000076129 0.000324419 5 6 -0.000341422 -0.000096736 0.000363530 6 6 -0.000384536 -0.000123462 0.000379699 7 1 -0.000061745 -0.000008639 0.000060861 8 1 -0.000027367 -0.000011419 0.000024387 9 6 -0.000147988 -0.000064376 0.000176591 10 6 -0.000172067 -0.000004775 0.000122700 11 1 -0.000077648 -0.000000103 0.000088442 12 1 -0.000021890 -0.000008623 0.000024401 13 16 0.001660627 0.000110870 -0.001707126 14 8 0.001366874 0.000251374 -0.001598287 15 8 0.000233101 0.000331924 0.000047878 16 1 -0.000020350 0.000001350 0.000013095 17 1 0.000012543 -0.000004672 -0.000010169 18 1 -0.000007974 -0.000003205 0.000010446 19 1 -0.000005373 -0.000006685 0.000008259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707126 RMS 0.000482078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004565433 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.27669 # 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 -0.044731 -1.637153 1.307980 2 6 0 -1.083123 -1.650510 0.449608 3 6 0 -1.751695 -0.414170 0.003768 4 6 0 -1.212957 0.873942 0.517513 5 6 0 -0.068387 0.798941 1.443015 6 6 0 0.471907 -0.376099 1.824512 7 1 0 0.445160 -2.552326 1.636289 8 1 0 1.309621 -0.425297 2.521294 9 6 0 -1.722779 2.067623 0.170482 10 6 0 -2.798493 -0.480259 -0.835535 11 1 0 -1.468781 -2.584268 0.037571 12 1 0 0.307931 1.747763 1.828208 13 16 0 1.540416 0.363453 -0.972334 14 8 0 0.918809 -0.732658 -1.605870 15 8 0 2.781189 0.597110 -0.342205 16 1 0 -3.190721 -1.410212 -1.221384 17 1 0 -3.331904 0.385533 -1.199743 18 1 0 -2.560712 2.188352 -0.500363 19 1 0 -1.342002 3.007625 0.540346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347308 0.000000 3 C 2.471919 1.474550 0.000000 4 C 2.880137 2.528701 1.487752 0.000000 5 C 2.439948 2.831318 2.525193 1.473846 0.000000 6 C 1.457387 2.435694 2.874189 2.471764 1.348398 7 H 1.088725 2.134744 3.473184 3.967408 3.395892 8 H 2.185177 3.393856 3.963549 3.473696 2.135498 9 C 4.223163 3.783065 2.487554 1.343585 2.442521 10 C 3.676448 2.442044 1.343348 2.485664 3.779104 11 H 2.130466 1.091060 2.188723 3.500716 3.922051 12 H 3.442770 3.922223 3.499228 2.189654 1.090986 13 S 3.422710 3.600128 3.520719 3.171956 2.934588 14 O 3.199537 3.012502 3.134319 3.410916 3.551908 15 O 3.962431 4.540008 4.657190 4.094991 3.368653 16 H 4.043073 2.700357 2.136327 3.486068 4.661368 17 H 4.602764 3.452948 2.141267 2.770821 4.219671 18 H 4.922881 4.221680 2.771602 2.140138 3.452371 19 H 4.883250 4.666206 3.487756 2.137703 2.704661 6 7 8 9 10 6 C 0.000000 7 H 2.184516 0.000000 8 H 1.090730 2.460647 0.000000 9 C 3.677531 5.309659 4.575633 0.000000 10 C 4.216897 4.574349 5.305462 2.942946 0.000000 11 H 3.440268 2.494011 4.306920 4.660716 2.637670 12 H 2.130186 4.306557 2.491173 2.640861 4.659343 13 S 3.083990 4.062791 3.588988 3.854693 4.422295 14 O 3.477697 3.747950 4.157004 4.239691 3.804663 15 O 3.312791 4.392086 3.377936 4.765603 5.704117 16 H 4.874599 4.763439 5.935552 4.023367 1.080525 17 H 4.918860 5.562401 6.003942 2.701153 1.080171 18 H 4.601981 6.006212 5.562468 1.080158 2.700068 19 H 4.048325 5.942062 4.768670 1.079534 4.022406 11 12 13 14 15 11 H 0.000000 12 H 5.012942 0.000000 13 S 4.331770 3.358329 0.000000 14 O 3.439469 4.280017 1.410397 0.000000 15 O 5.322372 3.485929 1.411091 2.614114 0.000000 16 H 2.434841 5.613678 5.058811 4.182720 6.361290 17 H 3.717781 4.926718 4.877674 4.414052 6.176572 18 H 4.925403 3.720951 4.513565 4.675630 5.576107 19 H 5.615882 2.442973 4.193827 4.869007 4.856972 16 17 18 19 16 H 0.000000 17 H 1.801417 0.000000 18 H 3.723768 2.081832 0.000000 19 H 5.102816 3.723303 1.799871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755108 0.7951914 0.7741572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4200274118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108772519648E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000551641 -0.000099823 0.000549566 2 6 -0.000619294 -0.000089637 0.000609831 3 6 -0.000368075 -0.000061554 0.000341777 4 6 -0.000279473 -0.000067404 0.000291980 5 6 -0.000307646 -0.000087316 0.000323646 6 6 -0.000369821 -0.000113426 0.000364183 7 1 -0.000058259 -0.000007427 0.000056924 8 1 -0.000027413 -0.000010647 0.000025165 9 6 -0.000154364 -0.000056344 0.000181047 10 6 -0.000172918 -0.000005305 0.000127750 11 1 -0.000067897 -0.000000189 0.000075387 12 1 -0.000018696 -0.000008082 0.000020420 13 16 0.001557729 0.000116352 -0.001607955 14 8 0.001263359 0.000211338 -0.001431437 15 8 0.000203043 0.000291066 0.000042268 16 1 -0.000019979 0.000001154 0.000013547 17 1 0.000008303 -0.000004158 -0.000006316 18 1 -0.000009810 -0.000002738 0.000012094 19 1 -0.000007148 -0.000005859 0.000010124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607955 RMS 0.000444510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004597707 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.57991 # 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 -0.054273 -1.638881 1.317263 2 6 0 -1.093411 -1.651997 0.459904 3 6 0 -1.757750 -0.415097 0.009625 4 6 0 -1.217650 0.872758 0.522491 5 6 0 -0.073624 0.797367 1.448550 6 6 0 0.465459 -0.377808 1.830854 7 1 0 0.433344 -2.554416 1.648003 8 1 0 1.303851 -0.427379 2.526723 9 6 0 -1.725580 2.066735 0.173705 10 6 0 -2.801671 -0.480410 -0.833336 11 1 0 -1.482680 -2.585980 0.051837 12 1 0 0.304270 1.746165 1.832173 13 16 0 1.550290 0.364276 -0.982853 14 8 0 0.934824 -0.730333 -1.624110 15 8 0 2.784330 0.600916 -0.341348 16 1 0 -3.194892 -1.410193 -1.218560 17 1 0 -3.331519 0.385930 -1.201419 18 1 0 -2.562980 2.187872 -0.497723 19 1 0 -1.343644 3.006621 0.542669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347235 0.000000 3 C 2.471720 1.474455 0.000000 4 C 2.879833 2.528584 1.487720 0.000000 5 C 2.439860 2.831390 2.525244 1.473792 0.000000 6 C 1.457464 2.435803 2.874183 2.471555 1.348260 7 H 1.088744 2.134694 3.473019 3.967125 3.395770 8 H 2.185184 3.393861 3.963500 3.473509 2.135392 9 C 4.222864 3.782924 2.487458 1.343587 2.442434 10 C 3.676320 2.441975 1.343361 2.485650 3.779148 11 H 2.130410 1.091043 2.188647 3.500661 3.922153 12 H 3.442706 3.922261 3.499237 2.189599 1.090957 13 S 3.446418 3.624370 3.540560 3.191568 2.955738 14 O 3.233488 3.050625 3.165189 3.436705 3.576601 15 O 3.978108 4.555710 4.667543 4.103165 3.377903 16 H 4.043042 2.700359 2.136359 3.486060 4.661450 17 H 4.602604 3.452864 2.141266 2.770796 4.219656 18 H 4.922583 4.221526 2.771506 2.140158 3.452300 19 H 4.882946 4.666068 3.487661 2.137675 2.704510 6 7 8 9 10 6 C 0.000000 7 H 2.184511 0.000000 8 H 1.090684 2.460532 0.000000 9 C 3.677307 5.309383 4.575451 0.000000 10 C 4.216939 4.574261 5.305480 2.942796 0.000000 11 H 3.440374 2.493971 4.306898 4.660645 2.637555 12 H 2.130081 4.306458 2.491155 2.640752 4.659339 13 S 3.105559 4.085063 3.606186 3.868762 4.435698 14 O 3.504476 3.779614 4.178203 4.258342 3.827425 15 O 3.324684 4.409169 3.387483 4.770031 5.710930 16 H 4.874722 4.763458 5.935635 4.023221 1.080517 17 H 4.918843 5.562287 6.003929 2.700946 1.080171 18 H 4.601786 6.005947 5.562301 1.080152 2.699877 19 H 4.048041 5.941766 4.768444 1.079535 4.022266 11 12 13 14 15 11 H 0.000000 12 H 5.013010 0.000000 13 S 4.355858 3.374397 0.000000 14 O 3.478009 4.298434 1.410028 0.000000 15 O 5.340250 3.490915 1.410809 2.615029 0.000000 16 H 2.434760 5.613707 5.071593 4.204906 6.369078 17 H 3.717675 4.926650 4.886747 4.430169 6.179770 18 H 4.925315 3.720839 4.525466 4.692473 5.580019 19 H 5.615820 2.442783 4.205241 4.883766 4.858917 16 17 18 19 16 H 0.000000 17 H 1.801394 0.000000 18 H 3.723572 2.081546 0.000000 19 H 5.102676 3.723105 1.799874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694375 0.7890574 0.7691758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9600371210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111050941838E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510398 -0.000089522 0.000506827 2 6 -0.000550485 -0.000076139 0.000534484 3 6 -0.000331509 -0.000052782 0.000305118 4 6 -0.000256575 -0.000059282 0.000265775 5 6 -0.000282027 -0.000078668 0.000294500 6 6 -0.000353792 -0.000103121 0.000348125 7 1 -0.000054290 -0.000006317 0.000052514 8 1 -0.000027115 -0.000009810 0.000025507 9 6 -0.000156767 -0.000049010 0.000181648 10 6 -0.000170422 -0.000004730 0.000128960 11 1 -0.000059313 -0.000000309 0.000064151 12 1 -0.000016720 -0.000007559 0.000018000 13 16 0.001463719 0.000119373 -0.001516499 14 8 0.001164657 0.000173254 -0.001279476 15 8 0.000174541 0.000254518 0.000035895 16 1 -0.000019215 0.000001068 0.000013438 17 1 0.000004925 -0.000003563 -0.000003312 18 1 -0.000010777 -0.000002309 0.000012895 19 1 -0.000008438 -0.000005093 0.000011449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516499 RMS 0.000410262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004748399 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.88313 # 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 -0.063871 -1.640560 1.326562 2 6 0 -1.103374 -1.653377 0.469741 3 6 0 -1.763723 -0.415956 0.015326 4 6 0 -1.222374 0.871634 0.527459 5 6 0 -0.078910 0.795831 1.454099 6 6 0 0.458747 -0.379508 1.837460 7 1 0 0.421444 -2.556453 1.659744 8 1 0 1.297625 -0.429469 2.532644 9 6 0 -1.728643 2.065889 0.177205 10 6 0 -2.805038 -0.480544 -0.830925 11 1 0 -1.495846 -2.587508 0.065140 12 1 0 0.300615 1.744595 1.836105 13 16 0 1.560367 0.365163 -0.993710 14 8 0 0.950913 -0.728298 -1.641877 15 8 0 2.787397 0.604573 -0.340479 16 1 0 -3.199227 -1.410156 -1.215548 17 1 0 -3.331608 0.386296 -1.202516 18 1 0 -2.565573 2.187428 -0.494726 19 1 0 -1.345690 3.005644 0.545450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.471536 1.474369 0.000000 4 C 2.879552 2.528472 1.487692 0.000000 5 C 2.439774 2.831449 2.525290 1.473742 0.000000 6 C 1.457532 2.435902 2.874173 2.471362 1.348134 7 H 1.088761 2.134649 3.472865 3.966861 3.395652 8 H 2.185188 3.393864 3.963448 3.473331 2.135291 9 C 4.222589 3.782787 2.487366 1.343589 2.442360 10 C 3.676192 2.441912 1.343373 2.485643 3.779186 11 H 2.130363 1.091026 2.188579 3.500598 3.922231 12 H 3.442639 3.922288 3.499244 2.189546 1.090927 13 S 3.470553 3.648521 3.560600 3.211560 2.977327 14 O 3.267054 3.087846 3.195798 3.462510 3.601190 15 O 3.993667 4.570874 4.677688 4.111313 3.387153 16 H 4.043002 2.700362 2.136389 3.486056 4.661520 17 H 4.602444 3.452787 2.141265 2.770782 4.219640 18 H 4.922306 4.221375 2.771412 2.140177 3.452239 19 H 4.882665 4.665933 3.487568 2.137646 2.704376 6 7 8 9 10 6 C 0.000000 7 H 2.184505 0.000000 8 H 1.090639 2.460429 0.000000 9 C 3.677104 5.309128 4.575281 0.000000 10 C 4.216964 4.574169 5.305474 2.942664 0.000000 11 H 3.440467 2.493938 4.306877 4.660564 2.637464 12 H 2.129982 4.306358 2.491134 2.640657 4.659332 13 S 3.127879 4.107774 3.624314 3.883439 4.449548 14 O 3.531241 3.810930 4.199540 4.277448 3.850480 15 O 3.336831 4.426139 3.397573 4.774731 5.717810 16 H 4.874820 4.763461 5.935686 4.023092 1.080509 17 H 4.918811 5.562168 6.003890 2.700770 1.080170 18 H 4.601605 6.005699 5.562141 1.080146 2.699713 19 H 4.047783 5.941493 4.768234 1.079536 4.022140 11 12 13 14 15 11 H 0.000000 12 H 5.013053 0.000000 13 S 4.379482 3.390820 0.000000 14 O 3.515281 4.316763 1.409684 0.000000 15 O 5.357245 3.495890 1.410543 2.615885 0.000000 16 H 2.434713 5.613728 5.084752 4.227334 6.376876 17 H 3.717591 4.926585 4.896475 4.446948 6.183282 18 H 4.925219 3.720740 4.537952 4.709892 5.584219 19 H 5.615745 2.442613 4.217384 4.899092 4.861318 16 17 18 19 16 H 0.000000 17 H 1.801371 0.000000 18 H 3.723401 2.081310 0.000000 19 H 5.102549 3.722934 1.799877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634970 0.7829737 0.7640823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5030305140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113140453745E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469190 -0.000079508 0.000463909 2 6 -0.000488636 -0.000064358 0.000468305 3 6 -0.000299468 -0.000044817 0.000273573 4 6 -0.000237571 -0.000051693 0.000244744 5 6 -0.000263101 -0.000070566 0.000273984 6 6 -0.000337232 -0.000092871 0.000332293 7 1 -0.000050020 -0.000005357 0.000047870 8 1 -0.000026595 -0.000008937 0.000025563 9 6 -0.000156071 -0.000042276 0.000179383 10 6 -0.000165344 -0.000003409 0.000127385 11 1 -0.000051721 -0.000000447 0.000054463 12 1 -0.000015680 -0.000006976 0.000016827 13 16 0.001377703 0.000120005 -0.001431950 14 8 0.001071780 0.000137481 -0.001142591 15 8 0.000147456 0.000221907 0.000028912 16 1 -0.000018157 0.000001047 0.000012921 17 1 0.000002254 -0.000002930 -0.000000980 18 1 -0.000011069 -0.000001910 0.000013036 19 1 -0.000009337 -0.000004385 0.000012352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001431950 RMS 0.000379169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005037206 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.18635 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073450 -1.642173 1.335804 2 6 0 -1.112997 -1.654647 0.479119 3 6 0 -1.769618 -0.416741 0.020896 4 6 0 -1.227161 0.870576 0.532468 5 6 0 -0.084330 0.794341 1.459777 6 6 0 0.451787 -0.381181 1.844329 7 1 0 0.409598 -2.558412 1.671368 8 1 0 1.290969 -0.431545 2.539046 9 6 0 -1.731933 2.065094 0.180949 10 6 0 -2.808559 -0.480645 -0.828340 11 1 0 -1.508274 -2.588859 0.077494 12 1 0 0.296793 1.743056 1.840222 13 16 0 1.570648 0.366094 -1.004920 14 8 0 0.967039 -0.726583 -1.659148 15 8 0 2.790369 0.608081 -0.339608 16 1 0 -3.203654 -1.410083 -1.212428 17 1 0 -3.332129 0.386652 -1.203082 18 1 0 -2.568391 2.187034 -0.491485 19 1 0 -1.348111 3.004706 0.548656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347116 0.000000 3 C 2.471366 1.474289 0.000000 4 C 2.879289 2.528365 1.487666 0.000000 5 C 2.439691 2.831499 2.525331 1.473695 0.000000 6 C 1.457591 2.435993 2.874163 2.471182 1.348019 7 H 1.088776 2.134606 3.472721 3.966615 3.395540 8 H 2.185189 3.393867 3.963394 3.473162 2.135196 9 C 4.222332 3.782652 2.487277 1.343590 2.442296 10 C 3.676069 2.441855 1.343385 2.485641 3.779218 11 H 2.130323 1.091009 2.188516 3.500531 3.922291 12 H 3.442571 3.922307 3.499246 2.189493 1.090895 13 S 3.495023 3.672563 3.580853 3.231996 2.999513 14 O 3.300100 3.124106 3.226118 3.488354 3.625780 15 O 4.009004 4.585469 4.687612 4.119463 3.396524 16 H 4.042960 2.700368 2.136416 3.486057 4.661582 17 H 4.602289 3.452716 2.141263 2.770777 4.219625 18 H 4.922047 4.221226 2.771320 2.140196 3.452185 19 H 4.882402 4.665799 3.487478 2.137616 2.704255 6 7 8 9 10 6 C 0.000000 7 H 2.184498 0.000000 8 H 1.090594 2.460335 0.000000 9 C 3.676918 5.308890 4.575124 0.000000 10 C 4.216978 4.574077 5.305452 2.942546 0.000000 11 H 3.440551 2.493911 4.306856 4.660473 2.637393 12 H 2.129888 4.306259 2.491110 2.640573 4.659321 13 S 3.150950 4.130774 3.643370 3.898708 4.463810 14 O 3.557968 3.841702 4.220997 4.296960 3.873740 15 O 3.349207 4.442835 3.408178 4.779653 5.724699 16 H 4.874900 4.763457 5.935716 4.022974 1.080500 17 H 4.918771 5.562049 6.003833 2.700618 1.080168 18 H 4.601438 6.005465 5.561990 1.080139 2.699567 19 H 4.047546 5.941238 4.768041 1.079536 4.022027 11 12 13 14 15 11 H 0.000000 12 H 5.013080 0.000000 13 S 4.402628 3.407868 0.000000 14 O 3.551221 4.335198 1.409363 0.000000 15 O 5.373336 3.501108 1.410290 2.616687 0.000000 16 H 2.434692 5.613741 5.098218 4.249872 6.384600 17 H 3.717525 4.926521 4.906824 4.464318 6.187052 18 H 4.925113 3.720652 4.550943 4.727776 5.588602 19 H 5.615659 2.442460 4.230251 4.914960 4.864138 16 17 18 19 16 H 0.000000 17 H 1.801347 0.000000 18 H 3.723247 2.081115 0.000000 19 H 5.102433 3.722784 1.799880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576757 0.7769436 0.7588906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0491390683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 0.000011 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115059196718E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428909 -0.000069931 0.000421973 2 6 -0.000432886 -0.000054006 0.000409986 3 6 -0.000271209 -0.000037522 0.000246341 4 6 -0.000221713 -0.000044585 0.000227903 5 6 -0.000249490 -0.000062857 0.000260194 6 6 -0.000320821 -0.000082919 0.000317316 7 1 -0.000045615 -0.000004567 0.000043197 8 1 -0.000025953 -0.000008059 0.000025458 9 6 -0.000153103 -0.000036065 0.000175120 10 6 -0.000158444 -0.000001618 0.000123955 11 1 -0.000044964 -0.000000594 0.000046067 12 1 -0.000015335 -0.000006300 0.000016609 13 16 0.001298894 0.000118328 -0.001353645 14 8 0.000985432 0.000104293 -0.001020569 15 8 0.000121673 0.000192891 0.000021499 16 1 -0.000016900 0.000001057 0.000012131 17 1 0.000000143 -0.000002275 0.000000832 18 1 -0.000010860 -0.000001538 0.000012694 19 1 -0.000009939 -0.000003734 0.000012939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353645 RMS 0.000351059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005478017 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.48957 # 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 -0.082941 -1.643703 1.344923 2 6 0 -1.122256 -1.655803 0.488029 3 6 0 -1.775436 -0.417447 0.026350 4 6 0 -1.232038 0.869590 0.537564 5 6 0 -0.089959 0.792906 1.465692 6 6 0 0.444590 -0.382808 1.851464 7 1 0 0.397932 -2.560273 1.682741 8 1 0 1.283896 -0.433586 2.545931 9 6 0 -1.735417 2.064361 0.184905 10 6 0 -2.812197 -0.480701 -0.825610 11 1 0 -1.519941 -2.590040 0.088893 12 1 0 0.292642 1.741554 1.844727 13 16 0 1.581129 0.367051 -1.016490 14 8 0 0.983166 -0.725220 -1.675916 15 8 0 2.793225 0.611438 -0.338748 16 1 0 -3.208106 -1.409958 -1.209270 17 1 0 -3.333049 0.387016 -1.203152 18 1 0 -2.571345 2.186700 -0.488104 19 1 0 -1.350880 3.003818 0.552262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347067 0.000000 3 C 2.471210 1.474217 0.000000 4 C 2.879044 2.528263 1.487644 0.000000 5 C 2.439610 2.831543 2.525370 1.473651 0.000000 6 C 1.457645 2.436078 2.874153 2.471015 1.347912 7 H 1.088788 2.134567 3.472587 3.966383 3.395432 8 H 2.185187 3.393868 3.963339 3.473000 2.135106 9 C 4.222092 3.782522 2.487190 1.343591 2.442242 10 C 3.675953 2.441805 1.343395 2.485644 3.779248 11 H 2.130290 1.090991 2.188458 3.500462 3.922340 12 H 3.442503 3.922320 3.499246 2.189440 1.090863 13 S 3.519735 3.696459 3.601317 3.252928 3.022435 14 O 3.332516 3.159343 3.256120 3.514262 3.650479 15 O 4.024020 4.599449 4.697293 4.127628 3.406124 16 H 4.042920 2.700377 2.136441 3.486060 4.661639 17 H 4.602142 3.452652 2.141260 2.770779 4.219610 18 H 4.921801 4.221080 2.771230 2.140213 3.452137 19 H 4.882155 4.665669 3.487390 2.137585 2.704147 6 7 8 9 10 6 C 0.000000 7 H 2.184490 0.000000 8 H 1.090549 2.460249 0.000000 9 C 3.676749 5.308666 4.574979 0.000000 10 C 4.216986 4.573989 5.305420 2.942437 0.000000 11 H 3.440627 2.493888 4.306835 4.660375 2.637338 12 H 2.129799 4.306162 2.491085 2.640499 4.659307 13 S 3.174771 4.153917 3.663361 3.914548 4.478441 14 O 3.584650 3.871756 4.242579 4.316840 3.897125 15 O 3.361791 4.459102 3.419287 4.784746 5.731540 16 H 4.874969 4.763451 5.935732 4.022864 1.080490 17 H 4.918726 5.561934 6.003764 2.700485 1.080165 18 H 4.601283 6.005241 5.561847 1.080131 2.699434 19 H 4.047329 5.940996 4.767862 1.079537 4.021921 11 12 13 14 15 11 H 0.000000 12 H 5.013094 0.000000 13 S 4.425257 3.425787 0.000000 14 O 3.585757 4.353931 1.409063 0.000000 15 O 5.388482 3.506799 1.410048 2.617438 0.000000 16 H 2.434692 5.613747 5.111918 4.272398 6.392169 17 H 3.717473 4.926456 4.917763 4.482219 6.191025 18 H 4.924999 3.720574 4.564357 4.746021 5.593064 19 H 5.615563 2.442323 4.243842 4.931356 4.867339 16 17 18 19 16 H 0.000000 17 H 1.801323 0.000000 18 H 3.723103 2.080949 0.000000 19 H 5.102324 3.722650 1.799883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519588 0.7709705 0.7536171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5985215727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000482 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116824374858E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000390249 -0.000060884 0.000381908 2 6 -0.000382444 -0.000044848 0.000358374 3 6 -0.000246091 -0.000030806 0.000222708 4 6 -0.000208327 -0.000037929 0.000214378 5 6 -0.000239969 -0.000055466 0.000251462 6 6 -0.000305068 -0.000073430 0.000303635 7 1 -0.000041213 -0.000003942 0.000038647 8 1 -0.000025280 -0.000007195 0.000025290 9 6 -0.000148579 -0.000030314 0.000169588 10 6 -0.000150394 0.000000448 0.000119419 11 1 -0.000038909 -0.000000738 0.000038747 12 1 -0.000015489 -0.000005531 0.000017080 13 16 0.001226536 0.000114416 -0.001281002 14 8 0.000906055 0.000073921 -0.000912835 15 8 0.000097113 0.000167159 0.000013839 16 1 -0.000015527 0.000001088 0.000011179 17 1 -0.000001544 -0.000001621 0.000002259 18 1 -0.000010298 -0.000001192 0.000012028 19 1 -0.000010323 -0.000003135 0.000013296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281002 RMS 0.000325748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006073904 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.79279 # 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 -0.092277 -1.645132 1.353862 2 6 0 -1.131119 -1.656838 0.496457 3 6 0 -1.781170 -0.418066 0.031701 4 6 0 -1.237024 0.868684 0.542784 5 6 0 -0.095864 0.791539 1.471938 6 6 0 0.437162 -0.384369 1.858878 7 1 0 0.386564 -2.562014 1.693750 8 1 0 1.276409 -0.435570 2.553315 9 6 0 -1.739066 2.063701 0.189048 10 6 0 -2.815921 -0.480698 -0.822761 11 1 0 -1.530806 -2.591051 0.099317 12 1 0 0.288022 1.740098 1.849798 13 16 0 1.591798 0.368010 -1.028422 14 8 0 0.999265 -0.724232 -1.692183 15 8 0 2.795938 0.614641 -0.337909 16 1 0 -3.212520 -1.409768 -1.206134 17 1 0 -3.334342 0.387403 -1.202746 18 1 0 -2.574351 2.186439 -0.484673 19 1 0 -1.353977 3.002994 0.556246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.471065 1.474151 0.000000 4 C 2.878814 2.528166 1.487624 0.000000 5 C 2.439533 2.831584 2.525407 1.473609 0.000000 6 C 1.457693 2.436159 2.874144 2.470859 1.347813 7 H 1.088800 2.134529 3.472462 3.966164 3.395329 8 H 2.185183 3.393869 3.963285 3.472846 2.135019 9 C 4.221865 3.782395 2.487106 1.343592 2.442194 10 C 3.675844 2.441761 1.343405 2.485651 3.779278 11 H 2.130261 1.090974 2.188405 3.500391 3.922380 12 H 3.442435 3.922329 3.499243 2.189386 1.090830 13 S 3.544591 3.720153 3.621973 3.274385 3.046208 14 O 3.364210 3.193499 3.285777 3.540261 3.675395 15 O 4.038619 4.612760 4.706698 4.135812 3.416044 16 H 4.042882 2.700387 2.136463 3.486064 4.661692 17 H 4.602003 3.452594 2.141257 2.770785 4.219597 18 H 4.921568 4.220937 2.771141 2.140230 3.452096 19 H 4.881921 4.665541 3.487304 2.137554 2.704047 6 7 8 9 10 6 C 0.000000 7 H 2.184483 0.000000 8 H 1.090504 2.460170 0.000000 9 C 3.676594 5.308453 4.574844 0.000000 10 C 4.216991 4.573906 5.305382 2.942336 0.000000 11 H 3.440697 2.493866 4.306815 4.660272 2.637297 12 H 2.129715 4.306069 2.491059 2.640434 4.659288 13 S 3.199337 4.177063 3.684297 3.930936 4.493394 14 O 3.611302 3.900948 4.264316 4.337056 3.920567 15 O 3.374569 4.474803 3.430902 4.789960 5.738275 16 H 4.875030 4.763445 5.935739 4.022759 1.080480 17 H 4.918680 5.561825 6.003690 2.700365 1.080162 18 H 4.601140 6.005027 5.561713 1.080123 2.699311 19 H 4.047129 5.940767 4.767697 1.079537 4.021822 11 12 13 14 15 11 H 0.000000 12 H 5.013100 0.000000 13 S 4.447302 3.444794 0.000000 14 O 3.618804 4.373147 1.408782 0.000000 15 O 5.402623 3.513169 1.409818 2.618143 0.000000 16 H 2.434706 5.613748 5.125773 4.294803 6.399501 17 H 3.717431 4.926391 4.929262 4.500603 6.195152 18 H 4.924879 3.720504 4.578116 4.764537 5.597507 19 H 5.615460 2.442200 4.258158 4.948271 4.870886 16 17 18 19 16 H 0.000000 17 H 1.801299 0.000000 18 H 3.722965 2.080804 0.000000 19 H 5.102219 3.722528 1.799885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463319 0.7650582 0.7482801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1513952299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118452191288E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353692 -0.000052402 0.000344314 2 6 -0.000336647 -0.000036703 0.000312511 3 6 -0.000223565 -0.000024595 0.000202071 4 6 -0.000196843 -0.000031700 0.000203419 5 6 -0.000233481 -0.000048378 0.000246384 6 6 -0.000290326 -0.000064500 0.000291466 7 1 -0.000036926 -0.000003455 0.000034326 8 1 -0.000024638 -0.000006368 0.000025116 9 6 -0.000143086 -0.000024986 0.000163357 10 6 -0.000141766 0.000002645 0.000114355 11 1 -0.000033438 -0.000000865 0.000032324 12 1 -0.000015983 -0.000004704 0.000018005 13 16 0.001159925 0.000108399 -0.001213436 14 8 0.000833829 0.000046506 -0.000818519 15 8 0.000073702 0.000144416 0.000006083 16 1 -0.000014107 0.000001132 0.000010160 17 1 -0.000002912 -0.000000980 0.000003399 18 1 -0.000009488 -0.000000873 0.000011172 19 1 -0.000010558 -0.000002588 0.000013493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213436 RMS 0.000303025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006822147 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.09600 # 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 -0.101399 -1.646446 1.362571 2 6 0 -1.139545 -1.657746 0.504379 3 6 0 -1.786807 -0.418590 0.036953 4 6 0 -1.242132 0.867868 0.548158 5 6 0 -0.102101 0.790252 1.478596 6 6 0 0.429507 -0.385848 1.866582 7 1 0 0.375594 -2.563620 1.704300 8 1 0 1.268503 -0.437477 2.561221 9 6 0 -1.742854 2.063123 0.193355 10 6 0 -2.819701 -0.480628 -0.819811 11 1 0 -1.540816 -2.591892 0.108730 12 1 0 0.282811 1.738700 1.855590 13 16 0 1.602639 0.368942 -1.040705 14 8 0 1.015309 -0.723639 -1.707966 15 8 0 2.798478 0.617691 -0.337100 16 1 0 -3.216840 -1.409503 -1.203069 17 1 0 -3.335991 0.387826 -1.201875 18 1 0 -2.577336 2.186260 -0.481273 19 1 0 -1.357385 3.002244 0.560594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346985 0.000000 3 C 2.470931 1.474090 0.000000 4 C 2.878597 2.528076 1.487608 0.000000 5 C 2.439459 2.831622 2.525445 1.473570 0.000000 6 C 1.457737 2.436237 2.874138 2.470713 1.347721 7 H 1.088810 2.134494 3.472345 3.965956 3.395231 8 H 2.185177 3.393870 3.963232 3.472699 2.134936 9 C 4.221652 3.782273 2.487025 1.343593 2.442154 10 C 3.675744 2.441723 1.343414 2.485660 3.779307 11 H 2.130237 1.090956 2.188357 3.500321 3.922414 12 H 3.442369 3.922336 3.499238 2.189333 1.090796 13 S 3.569492 3.743570 3.642787 3.296382 3.070915 14 O 3.395115 3.226518 3.315065 3.566375 3.700629 15 O 4.052713 4.625335 4.715786 4.144007 3.426352 16 H 4.042848 2.700399 2.136482 3.486070 4.661743 17 H 4.601873 3.452541 2.141254 2.770794 4.219587 18 H 4.921348 4.220798 2.771054 2.140247 3.452060 19 H 4.881700 4.665418 3.487222 2.137522 2.703955 6 7 8 9 10 6 C 0.000000 7 H 2.184476 0.000000 8 H 1.090460 2.460098 0.000000 9 C 3.676452 5.308251 4.574720 0.000000 10 C 4.216995 4.573828 5.305342 2.942240 0.000000 11 H 3.440763 2.493846 4.306796 4.660166 2.637266 12 H 2.129635 4.305979 2.491035 2.640377 4.659267 13 S 3.224634 4.200073 3.706188 3.947844 4.508620 14 O 3.637948 3.929163 4.286252 4.357583 3.944005 15 O 3.387526 4.489813 3.443032 4.795242 5.744846 16 H 4.875087 4.763440 5.935740 4.022657 1.080470 17 H 4.918635 5.561721 6.003614 2.700254 1.080157 18 H 4.601008 6.004822 5.561587 1.080114 2.699193 19 H 4.046944 5.940549 4.767545 1.079537 4.021727 11 12 13 14 15 11 H 0.000000 12 H 5.013100 0.000000 13 S 4.468674 3.465070 0.000000 14 O 3.650278 4.393018 1.408520 0.000000 15 O 5.415686 3.520388 1.409598 2.618803 0.000000 16 H 2.434731 5.613745 5.139709 4.316992 6.406517 17 H 3.717399 4.926325 4.941295 4.519435 6.199385 18 H 4.924756 3.720441 4.592146 4.783241 5.601837 19 H 5.615353 2.442089 4.273193 4.965708 4.874746 16 17 18 19 16 H 0.000000 17 H 1.801274 0.000000 18 H 3.722831 2.080671 0.000000 19 H 5.102117 3.722414 1.799889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407816 0.7592113 0.7428996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7080566946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119957716116E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319530 -0.000044472 0.000309547 2 6 -0.000294949 -0.000029424 0.000271608 3 6 -0.000203199 -0.000018850 0.000183931 4 6 -0.000186795 -0.000025880 0.000194404 5 6 -0.000229129 -0.000041618 0.000243774 6 6 -0.000276778 -0.000056198 0.000280807 7 1 -0.000032833 -0.000003068 0.000030302 8 1 -0.000024069 -0.000005591 0.000024961 9 6 -0.000137072 -0.000020055 0.000156846 10 6 -0.000133000 0.000004870 0.000109165 11 1 -0.000028462 -0.000000946 0.000026668 12 1 -0.000016700 -0.000003876 0.000019184 13 16 0.001098320 0.000100454 -0.001150331 14 8 0.000768703 0.000022112 -0.000736539 15 8 0.000051434 0.000124396 -0.000001618 16 1 -0.000012693 0.000001192 0.000009138 17 1 -0.000004042 -0.000000367 0.000004336 18 1 -0.000008506 -0.000000582 0.000010238 19 1 -0.000010698 -0.000002096 0.000013577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150331 RMS 0.000282654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007708960 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.39921 # 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 -0.110253 -1.647632 1.371010 2 6 0 -1.147493 -1.658519 0.511770 3 6 0 -1.792332 -0.419012 0.042106 4 6 0 -1.247366 0.867151 0.553707 5 6 0 -0.108711 0.789058 1.485729 6 6 0 0.421629 -0.387227 1.874593 7 1 0 0.365111 -2.565075 1.714312 8 1 0 1.260171 -0.439288 2.569677 9 6 0 -1.746755 2.062639 0.197807 10 6 0 -2.823513 -0.480480 -0.816773 11 1 0 -1.549912 -2.592562 0.117092 12 1 0 0.276914 1.737375 1.862226 13 16 0 1.613626 0.369819 -1.053320 14 8 0 1.031280 -0.723457 -1.723289 15 8 0 2.800815 0.620588 -0.336331 16 1 0 -3.221018 -1.409153 -1.200110 17 1 0 -3.337983 0.388296 -1.200542 18 1 0 -2.580240 2.186175 -0.477967 19 1 0 -1.361089 3.001581 0.565294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346951 0.000000 3 C 2.470806 1.474035 0.000000 4 C 2.878393 2.527992 1.487594 0.000000 5 C 2.439389 2.831660 2.525482 1.473534 0.000000 6 C 1.457778 2.436311 2.874133 2.470576 1.347635 7 H 1.088819 2.134460 3.472235 3.965761 3.395138 8 H 2.185169 3.393870 3.963181 3.472559 2.134857 9 C 4.221452 3.782156 2.486948 1.343594 2.442119 10 C 3.675652 2.441689 1.343423 2.485671 3.779338 11 H 2.130216 1.090939 2.188312 3.500254 3.922445 12 H 3.442305 3.922341 3.499231 2.189279 1.090761 13 S 3.594335 3.766622 3.663709 3.318908 3.096607 14 O 3.425184 3.258355 3.343964 3.592627 3.726269 15 O 4.066221 4.637104 4.724509 4.152196 3.437095 16 H 4.042819 2.700412 2.136498 3.486077 4.661794 17 H 4.601752 3.452493 2.141251 2.770806 4.219581 18 H 4.921141 4.220665 2.770969 2.140263 3.452028 19 H 4.881491 4.665300 3.487141 2.137489 2.703870 6 7 8 9 10 6 C 0.000000 7 H 2.184469 0.000000 8 H 1.090416 2.460031 0.000000 9 C 3.676322 5.308060 4.574606 0.000000 10 C 4.217000 4.573756 5.305301 2.942148 0.000000 11 H 3.440826 2.493828 4.306777 4.660059 2.637243 12 H 2.129560 4.305894 2.491012 2.640327 4.659245 13 S 3.250638 4.222816 3.729034 3.965238 4.524065 14 O 3.664625 3.956316 4.308446 4.378404 3.967396 15 O 3.400647 4.504025 3.455692 4.800542 5.751194 16 H 4.875142 4.763436 5.935739 4.022557 1.080459 17 H 4.918594 5.561624 6.003538 2.700150 1.080152 18 H 4.600886 6.004627 5.561470 1.080105 2.699077 19 H 4.046772 5.940342 4.767404 1.079537 4.021635 11 12 13 14 15 11 H 0.000000 12 H 5.013096 0.000000 13 S 4.489269 3.486748 0.000000 14 O 3.680095 4.413692 1.408276 0.000000 15 O 5.427591 3.528589 1.409389 2.619421 0.000000 16 H 2.434763 5.613739 5.153647 4.338886 6.413146 17 H 3.717374 4.926260 4.953831 4.538691 6.203681 18 H 4.924631 3.720383 4.606374 4.802068 5.605967 19 H 5.615245 2.441988 4.288941 4.983669 4.878883 16 17 18 19 16 H 0.000000 17 H 1.801251 0.000000 18 H 3.722697 2.080543 0.000000 19 H 5.102016 3.722304 1.799892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352970 0.7534359 0.7374960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2688830449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121354714753E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287892 -0.000037055 0.000277717 2 6 -0.000256930 -0.000022891 0.000235062 3 6 -0.000184669 -0.000013549 0.000167891 4 6 -0.000177811 -0.000020464 0.000186823 5 6 -0.000226165 -0.000035235 0.000242651 6 6 -0.000264447 -0.000048557 0.000271471 7 1 -0.000028990 -0.000002738 0.000026607 8 1 -0.000023600 -0.000004881 0.000024820 9 6 -0.000130850 -0.000015506 0.000150337 10 6 -0.000124412 0.000007058 0.000104111 11 1 -0.000023908 -0.000000944 0.000021683 12 1 -0.000017552 -0.000003110 0.000020450 13 16 0.001041024 0.000090821 -0.001090935 14 8 0.000710423 0.000000720 -0.000665678 15 8 0.000030279 0.000106841 -0.000009185 16 1 -0.000011325 0.000001276 0.000008162 17 1 -0.000004986 0.000000197 0.000005122 18 1 -0.000007410 -0.000000321 0.000009313 19 1 -0.000010779 -0.000001662 0.000013578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090935 RMS 0.000264368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008718736 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.70242 # 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 -0.118795 -1.648677 1.379146 2 6 0 -1.154922 -1.659150 0.518607 3 6 0 -1.797726 -0.419323 0.047158 4 6 0 -1.252727 0.866541 0.559441 5 6 0 -0.115720 0.787968 1.493381 6 6 0 0.413532 -0.388492 1.882919 7 1 0 0.355186 -2.566365 1.723727 8 1 0 1.251406 -0.440984 2.578708 9 6 0 -1.750750 2.062256 0.202386 10 6 0 -2.827334 -0.480247 -0.813657 11 1 0 -1.558036 -2.593057 0.124365 12 1 0 0.270261 1.736133 1.869794 13 16 0 1.624729 0.370612 -1.066236 14 8 0 1.047164 -0.723692 -1.738186 15 8 0 2.802918 0.623338 -0.335609 16 1 0 -3.225018 -1.408713 -1.197282 17 1 0 -3.340311 0.388821 -1.198745 18 1 0 -2.583011 2.186189 -0.474806 19 1 0 -1.365077 3.001015 0.570337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346921 0.000000 3 C 2.470691 1.473985 0.000000 4 C 2.878200 2.527914 1.487583 0.000000 5 C 2.439323 2.831698 2.525521 1.473500 0.000000 6 C 1.457815 2.436383 2.874131 2.470449 1.347555 7 H 1.088828 2.134427 3.472132 3.965576 3.395050 8 H 2.185160 3.393871 3.963133 3.472426 2.134782 9 C 4.221263 3.782045 2.486873 1.343596 2.442089 10 C 3.675568 2.441660 1.343431 2.485684 3.779371 11 H 2.130198 1.090922 2.188272 3.500189 3.922475 12 H 3.442243 3.922346 3.499223 2.189225 1.090727 13 S 3.619019 3.789211 3.684677 3.341934 3.123298 14 O 3.454390 3.288977 3.372461 3.619037 3.752392 15 O 4.079074 4.648003 4.732819 4.160350 3.448298 16 H 4.042794 2.700424 2.136512 3.486085 4.661846 17 H 4.601639 3.452450 2.141247 2.770820 4.219579 18 H 4.920945 4.220538 2.770887 2.140279 3.452000 19 H 4.881294 4.665188 3.487063 2.137457 2.703790 6 7 8 9 10 6 C 0.000000 7 H 2.184463 0.000000 8 H 1.090372 2.459969 0.000000 9 C 3.676203 5.307879 4.574500 0.000000 10 C 4.217007 4.573690 5.305262 2.942057 0.000000 11 H 3.440886 2.493810 4.306760 4.659953 2.637228 12 H 2.129490 4.305815 2.490993 2.640281 4.659221 13 S 3.277308 4.245170 3.752822 3.983079 4.539673 14 O 3.691375 3.982351 4.330960 4.399505 3.990708 15 O 3.413917 4.517351 3.468892 4.805810 5.757271 16 H 4.875195 4.763435 5.935737 4.022457 1.080448 17 H 4.918557 5.561534 6.003465 2.700048 1.080147 18 H 4.600773 6.004442 5.561361 1.080096 2.698962 19 H 4.046613 5.940146 4.767273 1.079536 4.021544 11 12 13 14 15 11 H 0.000000 12 H 5.013091 0.000000 13 S 4.508975 3.509915 0.000000 14 O 3.708191 4.435294 1.408049 0.000000 15 O 5.438262 3.537862 1.409189 2.619997 0.000000 16 H 2.434800 5.613731 5.167515 4.360432 6.419324 17 H 3.717354 4.926196 4.966842 4.558357 6.208000 18 H 4.924508 3.720330 4.620735 4.820966 5.609823 19 H 5.615137 2.441894 4.305384 5.002162 4.883264 16 17 18 19 16 H 0.000000 17 H 1.801228 0.000000 18 H 3.722562 2.080415 0.000000 19 H 5.101916 3.722198 1.799896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298707 0.7477388 0.7320887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8343128694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122655469976E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258777 -0.000030094 0.000248788 2 6 -0.000222275 -0.000017006 0.000202382 3 6 -0.000167727 -0.000008689 0.000153633 4 6 -0.000169594 -0.000015450 0.000180250 5 6 -0.000223957 -0.000029281 0.000242194 6 6 -0.000253228 -0.000041606 0.000263135 7 1 -0.000025426 -0.000002418 0.000023247 8 1 -0.000023232 -0.000004248 0.000024661 9 6 -0.000124635 -0.000011325 0.000143993 10 6 -0.000116212 0.000009160 0.000099329 11 1 -0.000019723 -0.000000818 0.000017307 12 1 -0.000018472 -0.000002467 0.000021667 13 16 0.000987219 0.000079763 -0.001034442 14 8 0.000658579 -0.000017757 -0.000604663 15 8 0.000010333 0.000091537 -0.000016518 16 1 -0.000010027 0.000001391 0.000007260 17 1 -0.000005778 0.000000691 0.000005804 18 1 -0.000006241 -0.000000092 0.000008463 19 1 -0.000010826 -0.000001290 0.000013510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034442 RMS 0.000247878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009818911 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.00563 # 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 -0.126987 -1.649572 1.386954 2 6 0 -1.161797 -1.659633 0.524870 3 6 0 -1.802972 -0.419518 0.052104 4 6 0 -1.258208 0.866045 0.565365 5 6 0 -0.123144 0.786993 1.501575 6 6 0 0.405223 -0.389631 1.891563 7 1 0 0.345876 -2.567482 1.732503 8 1 0 1.242205 -0.442552 2.588326 9 6 0 -1.754818 2.061982 0.207081 10 6 0 -2.831150 -0.479923 -0.810468 11 1 0 -1.565142 -2.593376 0.130522 12 1 0 0.262808 1.734987 1.878347 13 16 0 1.635914 0.371290 -1.079412 14 8 0 1.062957 -0.724344 -1.752700 15 8 0 2.804758 0.625946 -0.334942 16 1 0 -3.228811 -1.408175 -1.194601 17 1 0 -3.342972 0.389408 -1.196480 18 1 0 -2.585614 2.186312 -0.471821 19 1 0 -1.369337 3.000553 0.575711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.470583 1.473939 0.000000 4 C 2.878020 2.527842 1.487575 0.000000 5 C 2.439262 2.831736 2.525560 1.473468 0.000000 6 C 1.457851 2.436454 2.874131 2.470329 1.347481 7 H 1.088836 2.134396 3.472036 3.965401 3.394968 8 H 2.185149 3.393871 3.963086 3.472299 2.134710 9 C 4.221086 3.781941 2.486801 1.343597 2.442063 10 C 3.675491 2.441635 1.343439 2.485698 3.779406 11 H 2.130183 1.090905 2.188235 3.500128 3.922504 12 H 3.442186 3.922351 3.499214 2.189171 1.090692 13 S 3.643441 3.811241 3.705623 3.365415 3.150966 14 O 3.482735 3.318376 3.400557 3.645623 3.779057 15 O 4.091215 4.657972 4.740673 4.168440 3.459962 16 H 4.042773 2.700437 2.136524 3.486093 4.661899 17 H 4.601535 3.452410 2.141244 2.770834 4.219581 18 H 4.920761 4.220419 2.770808 2.140296 3.451977 19 H 4.881107 4.665082 3.486989 2.137423 2.703714 6 7 8 9 10 6 C 0.000000 7 H 2.184459 0.000000 8 H 1.090329 2.459912 0.000000 9 C 3.676093 5.307708 4.574403 0.000000 10 C 4.217017 4.573630 5.305225 2.941968 0.000000 11 H 3.440944 2.493793 4.306743 4.659850 2.637219 12 H 2.129426 4.305742 2.490977 2.640240 4.659198 13 S 3.304586 4.267019 3.777518 4.001321 4.555388 14 O 3.718239 4.007244 4.353853 4.420883 4.013927 15 O 3.427315 4.529726 3.482636 4.811000 5.763031 16 H 4.875249 4.763436 5.935735 4.022358 1.080438 17 H 4.918524 5.561451 6.003396 2.699948 1.080141 18 H 4.600671 6.004268 5.561261 1.080087 2.698847 19 H 4.046465 5.939961 4.767152 1.079537 4.021455 11 12 13 14 15 11 H 0.000000 12 H 5.013085 0.000000 13 S 4.527686 3.534604 0.000000 14 O 3.734529 4.457919 1.407839 0.000000 15 O 5.447634 3.548257 1.409000 2.620533 0.000000 16 H 2.434841 5.613723 5.181247 4.381595 6.425000 17 H 3.717340 4.926133 4.980295 4.578431 6.212309 18 H 4.924388 3.720281 4.635167 4.839900 5.613340 19 H 5.615031 2.441806 4.322498 5.021196 4.887854 16 17 18 19 16 H 0.000000 17 H 1.801206 0.000000 18 H 3.722425 2.080284 0.000000 19 H 5.101817 3.722092 1.799901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244994 0.7421276 0.7266958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4048098297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123870629766E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232082 -0.000023528 0.000222591 2 6 -0.000190744 -0.000011685 0.000173186 3 6 -0.000152189 -0.000004269 0.000140881 4 6 -0.000161907 -0.000010842 0.000174341 5 6 -0.000221978 -0.000023799 0.000241717 6 6 -0.000242924 -0.000035366 0.000255391 7 1 -0.000022155 -0.000002074 0.000020213 8 1 -0.000022952 -0.000003702 0.000024440 9 6 -0.000118562 -0.000007499 0.000137898 10 6 -0.000108527 0.000011142 0.000094881 11 1 -0.000015868 -0.000000530 0.000013494 12 1 -0.000019407 -0.000001994 0.000022727 13 16 0.000936079 0.000067556 -0.000979965 14 8 0.000612651 -0.000033445 -0.000552204 15 8 -0.000008303 0.000078277 -0.000023562 16 1 -0.000008815 0.000001541 0.000006450 17 1 -0.000006432 0.000001093 0.000006405 18 1 -0.000005036 0.000000106 0.000007734 19 1 -0.000010849 -0.000000982 0.000013381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979965 RMS 0.000232879 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= -0.0000000014 Current lowest Hessian eigenvalue = 0.0000000301 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010979928 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.30883 # 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 -0.134801 -1.650308 1.394418 2 6 0 -1.168094 -1.659962 0.530548 3 6 0 -1.808055 -0.419592 0.056940 4 6 0 -1.263801 0.865670 0.571475 5 6 0 -0.130981 0.786139 1.510313 6 6 0 0.396715 -0.390635 1.900521 7 1 0 0.337218 -2.568417 1.740617 8 1 0 1.232573 -0.443982 2.598532 9 6 0 -1.758945 2.061823 0.211880 10 6 0 -2.834948 -0.479504 -0.807207 11 1 0 -1.571198 -2.593516 0.135550 12 1 0 0.254539 1.733944 1.887903 13 16 0 1.647144 0.371825 -1.092797 14 8 0 1.078668 -0.725406 -1.766881 15 8 0 2.806311 0.628424 -0.334337 16 1 0 -3.232383 -1.407538 -1.192073 17 1 0 -3.345959 0.390062 -1.193748 18 1 0 -2.588023 2.186546 -0.469032 19 1 0 -1.373855 3.000202 0.581406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.470483 1.473897 0.000000 4 C 2.877850 2.527776 1.487568 0.000000 5 C 2.439204 2.831775 2.525600 1.473438 0.000000 6 C 1.457884 2.436522 2.874133 2.470218 1.347412 7 H 1.088843 2.134366 3.471946 3.965237 3.394892 8 H 2.185137 3.393872 3.963043 3.472179 2.134642 9 C 4.220919 3.781843 2.486732 1.343599 2.442042 10 C 3.675422 2.441613 1.343447 2.485712 3.779443 11 H 2.130170 1.090889 2.188202 3.500071 3.922533 12 H 3.442132 3.922358 3.499205 2.189117 1.090658 13 S 3.667504 3.832619 3.726477 3.389290 3.179554 14 O 3.510237 3.346568 3.428267 3.672410 3.806313 15 O 4.102603 4.666972 4.748032 4.176433 3.472073 16 H 4.042757 2.700450 2.136534 3.486100 4.661952 17 H 4.601440 3.452375 2.141240 2.770849 4.219586 18 H 4.920589 4.220307 2.770732 2.140312 3.451957 19 H 4.880931 4.664982 3.486917 2.137390 2.703642 6 7 8 9 10 6 C 0.000000 7 H 2.184455 0.000000 8 H 1.090286 2.459858 0.000000 9 C 3.675993 5.307547 4.574314 0.000000 10 C 4.217029 4.573576 5.305191 2.941881 0.000000 11 H 3.441001 2.493776 4.306728 4.659748 2.637215 12 H 2.129368 4.305675 2.490965 2.640204 4.659173 13 S 3.332397 4.288258 3.803067 4.019915 4.571156 14 O 3.745259 4.031002 4.377181 4.442543 4.037057 15 O 3.440817 4.541106 3.496916 4.816073 5.768441 16 H 4.875303 4.763439 5.935735 4.022259 1.080427 17 H 4.918495 5.561374 6.003330 2.699850 1.080135 18 H 4.600576 6.004103 5.561167 1.080077 2.698733 19 H 4.046326 5.939786 4.767040 1.079537 4.021367 11 12 13 14 15 11 H 0.000000 12 H 5.013079 0.000000 13 S 4.545306 3.560799 0.000000 14 O 3.759105 4.481633 1.407646 0.000000 15 O 5.455665 3.559785 1.408821 2.621028 0.000000 16 H 2.434884 5.613713 5.194783 4.402371 6.430138 17 H 3.717331 4.926071 4.994157 4.598921 6.216578 18 H 4.924271 3.720235 4.649617 4.858858 5.616470 19 H 5.614928 2.441723 4.340249 5.040782 4.892618 16 17 18 19 16 H 0.000000 17 H 1.801185 0.000000 18 H 3.722288 2.080153 0.000000 19 H 5.101718 3.721989 1.799906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191841 0.7366095 0.7213325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9808173806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125009112306E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.84D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.68D-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 -0.000207652 -0.000017310 0.000198891 2 6 -0.000162151 -0.000006861 0.000147149 3 6 -0.000137917 -0.000000295 0.000129414 4 6 -0.000154558 -0.000006639 0.000168796 5 6 -0.000219788 -0.000018819 0.000240662 6 6 -0.000233269 -0.000029840 0.000247807 7 1 -0.000019175 -0.000001679 0.000017488 8 1 -0.000022739 -0.000003247 0.000024112 9 6 -0.000112702 -0.000004015 0.000132076 10 6 -0.000101410 0.000012982 0.000090759 11 1 -0.000012323 -0.000000056 0.000010215 12 1 -0.000020306 -0.000001723 0.000023543 13 16 0.000886775 0.000054487 -0.000926604 14 8 0.000572053 -0.000046510 -0.000507051 15 8 -0.000025500 0.000066873 -0.000030281 16 1 -0.000007703 0.000001730 0.000005738 17 1 -0.000006957 0.000001387 0.000006944 18 1 -0.000003822 0.000000275 0.000007150 19 1 -0.000010856 -0.000000740 0.000013191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926604 RMS 0.000219063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012177107 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.61203 # 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 -0.142220 -1.650880 1.401526 2 6 0 -1.173798 -1.660133 0.535640 3 6 0 -1.812966 -0.419541 0.061662 4 6 0 -1.269495 0.865420 0.577764 5 6 0 -0.139220 0.785410 1.519580 6 6 0 0.388022 -0.391498 1.909776 7 1 0 0.329234 -2.569163 1.748056 8 1 0 1.222525 -0.445267 2.609309 9 6 0 -1.763120 2.061783 0.216776 10 6 0 -2.838723 -0.478986 -0.803877 11 1 0 -1.576195 -2.593473 0.139458 12 1 0 0.245458 1.733009 1.898448 13 16 0 1.658378 0.372189 -1.106336 14 8 0 1.094316 -0.726866 -1.780788 15 8 0 2.807558 0.630784 -0.333800 16 1 0 -3.235727 -1.406798 -1.189693 17 1 0 -3.349271 0.390785 -1.190549 18 1 0 -2.590228 2.186898 -0.466440 19 1 0 -1.378619 2.999967 0.587411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.470390 1.473859 0.000000 4 C 2.877690 2.527717 1.487564 0.000000 5 C 2.439150 2.831814 2.525641 1.473412 0.000000 6 C 1.457915 2.436589 2.874137 2.470114 1.347349 7 H 1.088851 2.134337 3.471862 3.965082 3.394821 8 H 2.185125 3.393872 3.963001 3.472066 2.134578 9 C 4.220760 3.781751 2.486667 1.343601 2.442024 10 C 3.675359 2.441595 1.343453 2.485726 3.779480 11 H 2.130160 1.090874 2.188172 3.500017 3.922561 12 H 3.442082 3.922365 3.499195 2.189064 1.090625 13 S 3.691115 3.853263 3.747170 3.413488 3.208979 14 O 3.536940 3.373599 3.455628 3.699425 3.834191 15 O 4.113215 4.674979 4.754873 4.184300 3.484599 16 H 4.042744 2.700464 2.136542 3.486108 4.662006 17 H 4.601351 3.452344 2.141236 2.770862 4.219592 18 H 4.920425 4.220201 2.770659 2.140328 3.451940 19 H 4.880763 4.664887 3.486848 2.137357 2.703574 6 7 8 9 10 6 C 0.000000 7 H 2.184452 0.000000 8 H 1.090245 2.459808 0.000000 9 C 3.675901 5.307394 4.574232 0.000000 10 C 4.217043 4.573528 5.305159 2.941796 0.000000 11 H 3.441057 2.493761 4.306714 4.659649 2.637217 12 H 2.129315 4.305615 2.490958 2.640171 4.659148 13 S 3.360647 4.308796 3.829389 4.038812 4.586926 14 O 3.772477 4.053659 4.400987 4.464501 4.060122 15 O 3.454396 4.551470 3.511710 4.820995 5.773478 16 H 4.875357 4.763446 5.935737 4.022161 1.080417 17 H 4.918470 5.561304 6.003268 2.699754 1.080128 18 H 4.600490 6.003947 5.561081 1.080068 2.698621 19 H 4.046197 5.939619 4.766935 1.079537 4.021281 11 12 13 14 15 11 H 0.000000 12 H 5.013075 0.000000 13 S 4.561756 3.588439 0.000000 14 O 3.781957 4.506476 1.407470 0.000000 15 O 5.462335 3.572420 1.408651 2.621485 0.000000 16 H 2.434931 5.613703 5.208071 4.422779 6.434718 17 H 3.717327 4.926007 5.008391 4.619848 6.220785 18 H 4.924158 3.720192 4.664042 4.877848 5.619180 19 H 5.614827 2.441645 4.358595 5.060935 4.897524 16 17 18 19 16 H 0.000000 17 H 1.801165 0.000000 18 H 3.722152 2.080025 0.000000 19 H 5.101620 3.721887 1.799911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139297 0.7311904 0.7160112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5627139354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126078095681E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185297 -0.000011411 0.000177419 2 6 -0.000136351 -0.000002475 0.000124003 3 6 -0.000124810 0.000003237 0.000119039 4 6 -0.000147398 -0.000002841 0.000163369 5 6 -0.000217028 -0.000014355 0.000238592 6 6 -0.000223982 -0.000025015 0.000239975 7 1 -0.000016476 -0.000001217 0.000015040 8 1 -0.000022554 -0.000002884 0.000023632 9 6 -0.000107093 -0.000000858 0.000126510 10 6 -0.000094865 0.000014658 0.000086925 11 1 -0.000009070 0.000000612 0.000007435 12 1 -0.000021126 -0.000001664 0.000024059 13 16 0.000838504 0.000040857 -0.000873524 14 8 0.000536164 -0.000057160 -0.000468045 15 8 -0.000041095 0.000057140 -0.000036643 16 1 -0.000006695 0.000001955 0.000005126 17 1 -0.000007353 0.000001563 0.000007428 18 1 -0.000002632 0.000000420 0.000006718 19 1 -0.000010845 -0.000000561 0.000012940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873524 RMS 0.000206139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013394206 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.91524 # 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 -0.149232 -1.651285 1.408273 2 6 0 -1.178909 -1.660144 0.540152 3 6 0 -1.817701 -0.419362 0.066269 4 6 0 -1.275279 0.865296 0.584218 5 6 0 -0.147840 0.784809 1.529348 6 6 0 0.379164 -0.392218 1.919304 7 1 0 0.321935 -2.569716 1.754823 8 1 0 1.212084 -0.446406 2.620626 9 6 0 -1.767336 2.061865 0.221766 10 6 0 -2.842473 -0.478369 -0.800475 11 1 0 -1.580140 -2.593246 0.142270 12 1 0 0.235592 1.732184 1.909942 13 16 0 1.669576 0.372358 -1.119965 14 8 0 1.109936 -0.728709 -1.794484 15 8 0 2.808486 0.633045 -0.333342 16 1 0 -3.238848 -1.405953 -1.187453 17 1 0 -3.352903 0.391579 -1.186889 18 1 0 -2.592230 2.187371 -0.464035 19 1 0 -1.383617 2.999851 0.593714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.470303 1.473825 0.000000 4 C 2.877539 2.527662 1.487561 0.000000 5 C 2.439101 2.831855 2.525681 1.473387 0.000000 6 C 1.457945 2.436655 2.874142 2.470017 1.347290 7 H 1.088858 2.134310 3.471783 3.964936 3.394755 8 H 2.185112 3.393873 3.962962 3.471959 2.134519 9 C 4.220609 3.781662 2.486605 1.343603 2.442010 10 C 3.675302 2.441581 1.343460 2.485740 3.779515 11 H 2.130153 1.090860 2.188145 3.499967 3.922591 12 H 3.442037 3.922375 3.499185 2.189012 1.090593 13 S 3.714187 3.873102 3.767635 3.437935 3.239132 14 O 3.562906 3.399545 3.482694 3.726704 3.862719 15 O 4.123043 4.681989 4.761182 4.192016 3.497501 16 H 4.042736 2.700479 2.136549 3.486115 4.662057 17 H 4.601268 3.452316 2.141232 2.770875 4.219597 18 H 4.920270 4.220099 2.770591 2.140345 3.451927 19 H 4.880602 4.664796 3.486782 2.137324 2.703510 6 7 8 9 10 6 C 0.000000 7 H 2.184451 0.000000 8 H 1.090203 2.459761 0.000000 9 C 3.675816 5.307246 4.574155 0.000000 10 C 4.217057 4.573484 5.305128 2.941714 0.000000 11 H 3.441111 2.493746 4.306702 4.659551 2.637225 12 H 2.129269 4.305562 2.490956 2.640142 4.659119 13 S 3.389233 4.328550 3.856384 4.057960 4.602650 14 O 3.799931 4.075271 4.425305 4.486788 4.083167 15 O 3.468023 4.560817 3.526987 4.825746 5.778130 16 H 4.875410 4.763456 5.935739 4.022066 1.080407 17 H 4.918445 5.561238 6.003207 2.699664 1.080122 18 H 4.600410 6.003796 5.561000 1.080058 2.698514 19 H 4.046075 5.939458 4.766836 1.079539 4.021198 11 12 13 14 15 11 H 0.000000 12 H 5.013072 0.000000 13 S 4.576974 3.617427 0.000000 14 O 3.803159 4.532466 1.407310 0.000000 15 O 5.467649 3.586114 1.408492 2.621904 0.000000 16 H 2.434983 5.613689 5.221070 4.442867 6.438732 17 H 3.717328 4.925940 5.022961 4.641244 6.224915 18 H 4.924045 3.720154 4.678408 4.896902 5.621454 19 H 5.614726 2.441572 4.377488 5.081679 4.902544 16 17 18 19 16 H 0.000000 17 H 1.801147 0.000000 18 H 3.722019 2.079906 0.000000 19 H 5.101525 3.721790 1.799918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087446 0.7258745 0.7107411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1507766856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127083108110E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164817 -0.000005817 0.000157894 2 6 -0.000113203 0.000001519 0.000103496 3 6 -0.000112769 0.000006333 0.000109578 4 6 -0.000140316 0.000000548 0.000157861 5 6 -0.000213421 -0.000010402 0.000235190 6 6 -0.000214790 -0.000020864 0.000231553 7 1 -0.000014042 -0.000000686 0.000012849 8 1 -0.000022366 -0.000002607 0.000022972 9 6 -0.000101746 0.000001990 0.000121167 10 6 -0.000088875 0.000016161 0.000083326 11 1 -0.000006109 0.000001462 0.000005126 12 1 -0.000021824 -0.000001807 0.000024244 13 16 0.000790556 0.000026901 -0.000820059 14 8 0.000504395 -0.000065559 -0.000434093 15 8 -0.000054952 0.000048901 -0.000042633 16 1 -0.000005793 0.000002210 0.000004607 17 1 -0.000007621 0.000001616 0.000007859 18 1 -0.000001497 0.000000543 0.000006432 19 1 -0.000010812 -0.000000440 0.000012629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820059 RMS 0.000193850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014629216 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.21845 # 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 -0.155836 -1.651519 1.414657 2 6 0 -1.183434 -1.659989 0.544100 3 6 0 -1.822261 -0.419054 0.070764 4 6 0 -1.281145 0.865300 0.590824 5 6 0 -0.156815 0.784334 1.539576 6 6 0 0.370163 -0.392794 1.929074 7 1 0 0.315316 -2.570073 1.760926 8 1 0 1.201280 -0.447399 2.632436 9 6 0 -1.771591 2.062071 0.226850 10 6 0 -2.846202 -0.477650 -0.796998 11 1 0 -1.583058 -2.592828 0.144027 12 1 0 0.224978 1.731468 1.922326 13 16 0 1.680698 0.372310 -1.133620 14 8 0 1.125574 -0.730920 -1.808035 15 8 0 2.809089 0.635225 -0.332971 16 1 0 -3.241759 -1.405004 -1.185338 17 1 0 -3.356852 0.392443 -1.182775 18 1 0 -2.594041 2.187966 -0.461793 19 1 0 -1.388839 2.999855 0.600305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.470221 1.473793 0.000000 4 C 2.877395 2.527611 1.487560 0.000000 5 C 2.439054 2.831895 2.525720 1.473365 0.000000 6 C 1.457974 2.436719 2.874148 2.469926 1.347237 7 H 1.088865 2.134284 3.471709 3.964797 3.394695 8 H 2.185098 3.393874 3.962924 3.471858 2.134463 9 C 4.220462 3.781574 2.486546 1.343605 2.441999 10 C 3.675249 2.441570 1.343465 2.485753 3.779547 11 H 2.130147 1.090847 2.188122 3.499919 3.922620 12 H 3.441997 3.922385 3.499173 2.188961 1.090562 13 S 3.736637 3.892073 3.787812 3.462551 3.269892 14 O 3.588211 3.424504 3.509541 3.754296 3.891917 15 O 4.132091 4.688016 4.766960 4.199565 3.510734 16 H 4.042731 2.700496 2.136554 3.486121 4.662106 17 H 4.601189 3.452292 2.141228 2.770885 4.219598 18 H 4.920118 4.219999 2.770527 2.140361 3.451917 19 H 4.880445 4.664707 3.486719 2.137291 2.703450 6 7 8 9 10 6 C 0.000000 7 H 2.184451 0.000000 8 H 1.090163 2.459717 0.000000 9 C 3.675736 5.307101 4.574084 0.000000 10 C 4.217069 4.573445 5.305096 2.941638 0.000000 11 H 3.441164 2.493732 4.306691 4.659451 2.637241 12 H 2.129228 4.305516 2.490960 2.640118 4.659085 13 S 3.418038 4.347446 3.883934 4.077311 4.618286 14 O 3.827657 4.095910 4.450157 4.509448 4.106257 15 O 3.481671 4.569162 3.542705 4.830312 5.782398 16 H 4.875460 4.763469 5.935740 4.021974 1.080397 17 H 4.918419 5.561178 6.003144 2.699583 1.080116 18 H 4.600335 6.003647 5.560924 1.080048 2.698418 19 H 4.045959 5.939300 4.766742 1.079540 4.021120 11 12 13 14 15 11 H 0.000000 12 H 5.013070 0.000000 13 S 4.590918 3.647634 0.000000 14 O 3.822818 4.559607 1.407166 0.000000 15 O 5.471637 3.600797 1.408343 2.622287 0.000000 16 H 2.435042 5.613670 5.233746 4.462705 6.442191 17 H 3.717337 4.925865 5.037830 4.663157 6.228959 18 H 4.923932 3.720119 4.692692 4.916076 5.623292 19 H 5.614625 2.441506 4.396878 5.103043 4.907654 16 17 18 19 16 H 0.000000 17 H 1.801130 0.000000 18 H 3.721893 2.079807 0.000000 19 H 5.101432 3.721699 1.799925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036399 0.7206637 0.7055286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7451671618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128028216582E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146022 -0.000000535 0.000140056 2 6 -0.000092576 0.000005158 0.000085398 3 6 -0.000101725 0.000009003 0.000100890 4 6 -0.000133241 0.000003532 0.000152131 5 6 -0.000208777 -0.000006941 0.000230264 6 6 -0.000205457 -0.000017340 0.000222286 7 1 -0.000011856 -0.000000092 0.000010886 8 1 -0.000022138 -0.000002408 0.000022117 9 6 -0.000096655 0.000004550 0.000116004 10 6 -0.000083391 0.000017479 0.000079897 11 1 -0.000003440 0.000002470 0.000003253 12 1 -0.000022365 -0.000002130 0.000024089 13 16 0.000742345 0.000012848 -0.000765780 14 8 0.000476195 -0.000071880 -0.000404209 15 8 -0.000066937 0.000041973 -0.000048230 16 1 -0.000004996 0.000002488 0.000004175 17 1 -0.000007766 0.000001549 0.000008238 18 1 -0.000000446 0.000000647 0.000006278 19 1 -0.000010751 -0.000000370 0.000012258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765780 RMS 0.000181986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015887245 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.52166 # 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 -0.162032 -1.651582 1.420678 2 6 0 -1.187390 -1.659666 0.547504 3 6 0 -1.826651 -0.418616 0.075150 4 6 0 -1.287084 0.865433 0.597568 5 6 0 -0.166115 0.783984 1.550215 6 6 0 0.361043 -0.393228 1.939047 7 1 0 0.309368 -2.570232 1.766377 8 1 0 1.190152 -0.448250 2.644682 9 6 0 -1.775887 2.062401 0.232032 10 6 0 -2.849918 -0.476830 -0.793441 11 1 0 -1.584989 -2.592216 0.144782 12 1 0 0.213665 1.730856 1.935526 13 16 0 1.691703 0.372024 -1.147234 14 8 0 1.141290 -0.733483 -1.821511 15 8 0 2.809367 0.637345 -0.332698 16 1 0 -3.244478 -1.403948 -1.183329 17 1 0 -3.361115 0.393378 -1.178216 18 1 0 -2.595683 2.188689 -0.459683 19 1 0 -1.394276 2.999980 0.607173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.470144 1.473764 0.000000 4 C 2.877259 2.527563 1.487560 0.000000 5 C 2.439012 2.831936 2.525756 1.473344 0.000000 6 C 1.458001 2.436781 2.874154 2.469841 1.347187 7 H 1.088872 2.134260 3.471639 3.964665 3.394639 8 H 2.185084 3.393875 3.962887 3.471763 2.134412 9 C 4.220317 3.781486 2.486490 1.343606 2.441992 10 C 3.675200 2.441563 1.343470 2.485764 3.779573 11 H 2.130144 1.090835 2.188102 3.499872 3.922649 12 H 3.441962 3.922397 3.499160 2.188912 1.090534 13 S 3.758389 3.910125 3.807644 3.487257 3.301126 14 O 3.612941 3.448593 3.536261 3.782259 3.921805 15 O 4.140377 4.693089 4.772217 4.206939 3.524253 16 H 4.042728 2.700516 2.136558 3.486126 4.662149 17 H 4.601114 3.452272 2.141224 2.770893 4.219590 18 H 4.919969 4.219899 2.770468 2.140377 3.451911 19 H 4.880291 4.664618 3.486659 2.137257 2.703395 6 7 8 9 10 6 C 0.000000 7 H 2.184452 0.000000 8 H 1.090124 2.459676 0.000000 9 C 3.675661 5.306957 4.574017 0.000000 10 C 4.217077 4.573410 5.305060 2.941569 0.000000 11 H 3.441217 2.493721 4.306681 4.659347 2.637264 12 H 2.129194 4.305477 2.490970 2.640101 4.659042 13 S 3.446940 4.365414 3.911908 4.096820 4.633793 14 O 3.855691 4.115662 4.475558 4.532541 4.129472 15 O 3.495311 4.576533 3.558815 4.834693 5.786292 16 H 4.875507 4.763487 5.935736 4.021888 1.080388 17 H 4.918388 5.561120 6.003076 2.699516 1.080110 18 H 4.600264 6.003498 5.560851 1.080038 2.698336 19 H 4.045848 5.939142 4.766654 1.079542 4.021047 11 12 13 14 15 11 H 0.000000 12 H 5.013071 0.000000 13 S 4.603557 3.678917 0.000000 14 O 3.841067 4.587895 1.407036 0.000000 15 O 5.474342 3.616390 1.408203 2.622635 0.000000 16 H 2.435110 5.613645 5.246071 4.482383 6.445113 17 H 3.717354 4.925778 5.052959 4.685648 6.232918 18 H 4.923812 3.720090 4.706875 4.935446 5.624709 19 H 5.614520 2.441448 4.416714 5.125070 4.912841 16 17 18 19 16 H 0.000000 17 H 1.801114 0.000000 18 H 3.721779 2.079739 0.000000 19 H 5.101345 3.721618 1.799932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986285 0.7155574 0.7003781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3459356426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128916295516E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128736 0.000004423 0.000123683 2 6 -0.000074342 0.000008468 0.000069490 3 6 -0.000091612 0.000011271 0.000092856 4 6 -0.000126136 0.000006120 0.000146086 5 6 -0.000203003 -0.000003954 0.000223756 6 6 -0.000195814 -0.000014379 0.000212026 7 1 -0.000009898 0.000000554 0.000009123 8 1 -0.000021830 -0.000002277 0.000021059 9 6 -0.000091808 0.000006836 0.000110975 10 6 -0.000078360 0.000018607 0.000076581 11 1 -0.000001065 0.000003599 0.000001777 12 1 -0.000022727 -0.000002602 0.000023601 13 16 0.000693445 -0.000001069 -0.000710547 14 8 0.000451050 -0.000076318 -0.000377538 15 8 -0.000076906 0.000036175 -0.000053369 16 1 -0.000004300 0.000002779 0.000003818 17 1 -0.000007792 0.000001374 0.000008560 18 1 0.000000495 0.000000739 0.000006235 19 1 -0.000010660 -0.000000345 0.000011830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710547 RMS 0.000170396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017175687 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.82487 # 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 -0.167825 -1.651470 1.426335 2 6 0 -1.190800 -1.659171 0.550388 3 6 0 -1.830882 -0.418044 0.079432 4 6 0 -1.293091 0.865696 0.604437 5 6 0 -0.175706 0.783756 1.561216 6 6 0 0.351830 -0.393521 1.949179 7 1 0 0.304079 -2.570188 1.771189 8 1 0 1.178741 -0.448963 2.657296 9 6 0 -1.780231 2.062858 0.237318 10 6 0 -2.853631 -0.475907 -0.789798 11 1 0 -1.585982 -2.591403 0.144593 12 1 0 0.201705 1.730346 1.949462 13 16 0 1.702550 0.371481 -1.160739 14 8 0 1.157154 -0.736387 -1.834980 15 8 0 2.809327 0.639425 -0.332537 16 1 0 -3.247028 -1.402784 -1.181406 17 1 0 -3.365693 0.394383 -1.173221 18 1 0 -2.597183 2.189540 -0.457666 19 1 0 -1.399923 3.000226 0.614314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346782 0.000000 3 C 2.470070 1.473737 0.000000 4 C 2.877128 2.527516 1.487561 0.000000 5 C 2.438972 2.831976 2.525790 1.473326 0.000000 6 C 1.458027 2.436841 2.874159 2.469762 1.347142 7 H 1.088880 2.134237 3.471574 3.964538 3.394587 8 H 2.185070 3.393876 3.962849 3.471673 2.134365 9 C 4.220172 3.781395 2.486437 1.343607 2.441989 10 C 3.675153 2.441561 1.343475 2.485774 3.779590 11 H 2.130142 1.090823 2.188084 3.499825 3.922678 12 H 3.441932 3.922411 3.499143 2.188865 1.090507 13 S 3.779364 3.927210 3.827077 3.511975 3.332696 14 O 3.637186 3.471944 3.562959 3.810660 3.952404 15 O 4.147923 4.697246 4.776976 4.214137 3.538015 16 H 4.042728 2.700540 2.136562 3.486131 4.662184 17 H 4.601040 3.452256 2.141219 2.770899 4.219571 18 H 4.919817 4.219795 2.770413 2.140393 3.451908 19 H 4.880135 4.664526 3.486602 2.137225 2.703344 6 7 8 9 10 6 C 0.000000 7 H 2.184454 0.000000 8 H 1.090086 2.459638 0.000000 9 C 3.675589 5.306809 4.573955 0.000000 10 C 4.217080 4.573379 5.305018 2.941511 0.000000 11 H 3.441269 2.493711 4.306672 4.659236 2.637298 12 H 2.129167 4.305445 2.490987 2.640090 4.658989 13 S 3.475811 4.382390 3.940165 4.116441 4.649135 14 O 3.884065 4.134612 4.501513 4.556141 4.152909 15 O 3.508917 4.582963 3.575262 4.838898 5.789831 16 H 4.875547 4.763508 5.935727 4.021809 1.080379 17 H 4.918348 5.561066 6.002997 2.699466 1.080105 18 H 4.600195 6.003343 5.560782 1.080029 2.698275 19 H 4.045742 5.938981 4.766570 1.079545 4.020982 11 12 13 14 15 11 H 0.000000 12 H 5.013073 0.000000 13 S 4.614869 3.711119 0.000000 14 O 3.858055 4.617321 1.406921 0.000000 15 O 5.475824 3.632811 1.408072 2.622950 0.000000 16 H 2.435193 5.613609 5.258020 4.502007 6.447529 17 H 3.717381 4.925675 5.068310 4.708790 6.236799 18 H 4.923684 3.720068 4.720949 4.955107 5.625732 19 H 5.614408 2.441399 4.436942 5.147811 4.918098 16 17 18 19 16 H 0.000000 17 H 1.801099 0.000000 18 H 3.721679 2.079715 0.000000 19 H 5.101265 3.721552 1.799940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937248 0.7105534 0.6952923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9530437730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129749343118E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.14D-09 Max=9.48D-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 -0.000112804 0.000009044 0.000108594 2 6 -0.000058367 0.000011473 0.000055558 3 6 -0.000082364 0.000013155 0.000085380 4 6 -0.000118995 0.000008325 0.000139693 5 6 -0.000196085 -0.000001411 0.000215706 6 6 -0.000185759 -0.000011924 0.000200724 7 1 -0.000008151 0.000001240 0.000007541 8 1 -0.000021420 -0.000002201 0.000019812 9 6 -0.000087205 0.000008863 0.000106051 10 6 -0.000073728 0.000019546 0.000073329 11 1 0.000001015 0.000004810 0.000000655 12 1 -0.000022894 -0.000003194 0.000022804 13 16 0.000643653 -0.000014719 -0.000654520 14 8 0.000428532 -0.000078975 -0.000353289 15 8 -0.000084804 0.000031329 -0.000058010 16 1 -0.000003699 0.000003072 0.000003525 17 1 -0.000007704 0.000001102 0.000008823 18 1 0.000001312 0.000000822 0.000006275 19 1 -0.000010532 -0.000000357 0.000011349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654520 RMS 0.000158994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018513475 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.12808 # 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 -0.173221 -1.651182 1.431625 2 6 0 -1.193689 -1.658499 0.552774 3 6 0 -1.834966 -0.417337 0.083616 4 6 0 -1.299163 0.866089 0.611418 5 6 0 -0.185557 0.783648 1.572526 6 6 0 0.342553 -0.393676 1.959424 7 1 0 0.299434 -2.569938 1.775372 8 1 0 1.167097 -0.449543 2.670205 9 6 0 -1.784634 2.063444 0.242718 10 6 0 -2.857356 -0.474880 -0.786063 11 1 0 -1.586090 -2.590381 0.143520 12 1 0 0.189154 1.729931 1.964053 13 16 0 1.713197 0.370663 -1.174070 14 8 0 1.173244 -0.739621 -1.848507 15 8 0 2.808979 0.641486 -0.332501 16 1 0 -3.249437 -1.401511 -1.179548 17 1 0 -3.370585 0.395457 -1.167799 18 1 0 -2.598577 2.190526 -0.455699 19 1 0 -1.405780 3.000595 0.621722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.470000 1.473713 0.000000 4 C 2.877001 2.527471 1.487562 0.000000 5 C 2.438935 2.832015 2.525821 1.473310 0.000000 6 C 1.458052 2.436900 2.874161 2.469688 1.347101 7 H 1.088888 2.134217 3.471512 3.964414 3.394540 8 H 2.185056 3.393877 3.962811 3.471589 2.134323 9 C 4.220023 3.781298 2.486387 1.343608 2.441990 10 C 3.675106 2.441562 1.343478 2.485783 3.779596 11 H 2.130143 1.090812 2.188070 3.499777 3.922707 12 H 3.441906 3.922426 3.499123 2.188819 1.090483 13 S 3.799483 3.943283 3.846060 3.536626 3.364463 14 O 3.661035 3.494691 3.589749 3.839575 3.983737 15 O 4.154754 4.700532 4.781264 4.221168 3.551983 16 H 4.042729 2.700570 2.136564 3.486135 4.662209 17 H 4.600964 3.452244 2.141214 2.770902 4.219535 18 H 4.919661 4.219683 2.770363 2.140409 3.451909 19 H 4.879977 4.664429 3.486548 2.137192 2.703299 6 7 8 9 10 6 C 0.000000 7 H 2.184456 0.000000 8 H 1.090048 2.459602 0.000000 9 C 3.675519 5.306656 4.573895 0.000000 10 C 4.217073 4.573350 5.304965 2.941464 0.000000 11 H 3.441320 2.493704 4.306665 4.659115 2.637344 12 H 2.129145 4.305419 2.491011 2.640088 4.658922 13 S 3.504520 4.398303 3.968553 4.136135 4.664273 14 O 3.912807 4.152843 4.528018 4.580332 4.176674 15 O 3.522462 4.588485 3.591987 4.842946 5.793042 16 H 4.875578 4.763534 5.935707 4.021740 1.080371 17 H 4.918297 5.561013 6.002905 2.699440 1.080099 18 H 4.600127 6.003179 5.560715 1.080019 2.698239 19 H 4.045638 5.938813 4.766491 1.079549 4.020927 11 12 13 14 15 11 H 0.000000 12 H 5.013076 0.000000 13 S 4.624837 3.744080 0.000000 14 O 3.873940 4.647874 1.406820 0.000000 15 O 5.476148 3.649981 1.407950 2.623234 0.000000 16 H 2.435291 5.613560 5.269569 4.521693 6.449475 17 H 3.717420 4.925551 5.083845 4.732668 6.240614 18 H 4.923542 3.720053 4.734908 4.975169 5.626399 19 H 5.614286 2.441363 4.457514 5.171326 4.923427 16 17 18 19 16 H 0.000000 17 H 1.801086 0.000000 18 H 3.721599 2.079748 0.000000 19 H 5.101193 3.721503 1.799948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889444 0.7056480 0.6902730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5664013611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 0.000025 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130528809158E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098100 0.000013313 0.000094641 2 6 -0.000044508 0.000014188 0.000043409 3 6 -0.000073930 0.000014679 0.000078387 4 6 -0.000111844 0.000010156 0.000132961 5 6 -0.000188082 0.000000715 0.000206258 6 6 -0.000175267 -0.000009901 0.000188432 7 1 -0.000006597 0.000001953 0.000006118 8 1 -0.000020890 -0.000002171 0.000018399 9 6 -0.000082832 0.000010646 0.000101207 10 6 -0.000069441 0.000020297 0.000070101 11 1 0.000002803 0.000006067 -0.000000153 12 1 -0.000022864 -0.000003875 0.000021734 13 16 0.000592926 -0.000028024 -0.000598194 14 8 0.000408283 -0.000079910 -0.000330748 15 8 -0.000090585 0.000027263 -0.000062065 16 1 -0.000003184 0.000003364 0.000003287 17 1 -0.000007511 0.000000743 0.000009026 18 1 0.000001992 0.000000899 0.000006376 19 1 -0.000010371 -0.000000400 0.000010825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598194 RMS 0.000147753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019907736 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.43129 # 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 -0.178221 -1.650714 1.436540 2 6 0 -1.196084 -1.657645 0.554687 3 6 0 -1.838918 -0.416492 0.087709 4 6 0 -1.305298 0.866613 0.618500 5 6 0 -0.195635 0.783657 1.584093 6 6 0 0.333242 -0.393694 1.969730 7 1 0 0.295423 -2.569477 1.778930 8 1 0 1.155272 -0.449997 2.683330 9 6 0 -1.789110 2.064159 0.248245 10 6 0 -2.861106 -0.473748 -0.782230 11 1 0 -1.585369 -2.589141 0.141624 12 1 0 0.176065 1.729606 1.979218 13 16 0 1.723597 0.369553 -1.187161 14 8 0 1.189644 -0.743181 -1.862152 15 8 0 2.808340 0.643545 -0.332607 16 1 0 -3.251729 -1.400125 -1.177734 17 1 0 -3.375794 0.396601 -1.161958 18 1 0 -2.599905 2.191648 -0.453736 19 1 0 -1.411849 3.001087 0.629398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346758 0.000000 3 C 2.469932 1.473691 0.000000 4 C 2.876878 2.527425 1.487564 0.000000 5 C 2.438900 2.832054 2.525846 1.473297 0.000000 6 C 1.458076 2.436957 2.874161 2.469617 1.347064 7 H 1.088896 2.134198 3.471453 3.964293 3.394496 8 H 2.185042 3.393878 3.962769 3.471510 2.134285 9 C 4.219869 3.781192 2.486339 1.343607 2.441995 10 C 3.675059 2.441568 1.343480 2.485790 3.779588 11 H 2.130145 1.090802 2.188059 3.499727 3.922734 12 H 3.441886 3.922441 3.499099 2.188776 1.090460 13 S 3.818664 3.958296 3.864540 3.561135 3.396289 14 O 3.684567 3.516966 3.616748 3.869083 4.015823 15 O 4.160895 4.702996 4.785117 4.228046 3.566123 16 H 4.042731 2.700607 2.136566 3.486137 4.662221 17 H 4.600887 3.452235 2.141209 2.770902 4.219481 18 H 4.919496 4.219560 2.770317 2.140425 3.451913 19 H 4.879812 4.664324 3.486496 2.137159 2.703261 6 7 8 9 10 6 C 0.000000 7 H 2.184460 0.000000 8 H 1.090012 2.459568 0.000000 9 C 3.675450 5.306492 4.573839 0.000000 10 C 4.217055 4.573324 5.304899 2.941433 0.000000 11 H 3.441371 2.493699 4.306660 4.658979 2.637404 12 H 2.129130 4.305400 2.491041 2.640096 4.658837 13 S 3.532930 4.413080 3.996918 4.155862 4.679169 14 O 3.941939 4.170427 4.555057 4.605204 4.200880 15 O 3.535919 4.593130 3.608925 4.846863 5.795957 16 H 4.875598 4.763563 5.935673 4.021683 1.080363 17 H 4.918230 5.560959 6.002793 2.699442 1.080095 18 H 4.600058 6.003002 5.560650 1.080009 2.698235 19 H 4.045537 5.938635 4.766416 1.079554 4.020885 11 12 13 14 15 11 H 0.000000 12 H 5.013080 0.000000 13 S 4.633443 3.777638 0.000000 14 O 3.888879 4.679544 1.406733 0.000000 15 O 5.475384 3.667824 1.407835 2.623489 0.000000 16 H 2.435410 5.613495 5.280693 4.541563 6.450989 17 H 3.717472 4.925402 5.099525 4.757372 6.244382 18 H 4.923382 3.720048 4.748748 4.995752 5.626758 19 H 5.614150 2.441341 4.478379 5.195683 4.928839 16 17 18 19 16 H 0.000000 17 H 1.801073 0.000000 18 H 3.721543 2.079850 0.000000 19 H 5.101132 3.721476 1.799957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843037 0.7008370 0.6853221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1859128829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131255899576E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084524 0.000017223 0.000081730 2 6 -0.000032616 0.000016631 0.000032839 3 6 -0.000066261 0.000015862 0.000071830 4 6 -0.000104725 0.000011627 0.000125940 5 6 -0.000179115 0.000002447 0.000195626 6 6 -0.000164379 -0.000008245 0.000175277 7 1 -0.000005220 0.000002684 0.000004837 8 1 -0.000020235 -0.000002175 0.000016854 9 6 -0.000078690 0.000012196 0.000096442 10 6 -0.000065452 0.000020869 0.000066872 11 1 0.000004309 0.000007334 -0.000000693 12 1 -0.000022644 -0.000004622 0.000020435 13 16 0.000541438 -0.000040987 -0.000542294 14 8 0.000390002 -0.000079123 -0.000309283 15 8 -0.000094273 0.000023821 -0.000065449 16 1 -0.000002749 0.000003648 0.000003093 17 1 -0.000007220 0.000000308 0.000009171 18 1 0.000002529 0.000000971 0.000006511 19 1 -0.000010174 -0.000000469 0.000010263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542294 RMS 0.000136702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021373116 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.73450 # 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 -0.182828 -1.650061 1.441071 2 6 0 -1.198010 -1.656601 0.556145 3 6 0 -1.842751 -0.415504 0.091716 4 6 0 -1.311496 0.867271 0.625673 5 6 0 -0.205909 0.783780 1.595866 6 6 0 0.323930 -0.393575 1.980046 7 1 0 0.292039 -2.568798 1.781861 8 1 0 1.143321 -0.450326 2.696586 9 6 0 -1.793676 2.065008 0.253912 10 6 0 -2.864897 -0.472507 -0.778291 11 1 0 -1.583873 -2.587672 0.138959 12 1 0 0.162492 1.729365 1.994876 13 16 0 1.733704 0.368136 -1.199946 14 8 0 1.206437 -0.747066 -1.875964 15 8 0 2.807427 0.645617 -0.332869 16 1 0 -3.253934 -1.398623 -1.175946 17 1 0 -3.381324 0.397813 -1.155704 18 1 0 -2.601209 2.192914 -0.451729 19 1 0 -1.418136 3.001704 0.637343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.469865 1.473671 0.000000 4 C 2.876756 2.527378 1.487567 0.000000 5 C 2.438868 2.832091 2.525867 1.473285 0.000000 6 C 1.458100 2.437013 2.874157 2.469550 1.347030 7 H 1.088905 2.134181 3.471396 3.964173 3.394455 8 H 2.185029 3.393879 3.962725 3.471436 2.134251 9 C 4.219705 3.781076 2.486294 1.343606 2.442005 10 C 3.675009 2.441579 1.343482 2.485795 3.779563 11 H 2.130149 1.090793 2.188050 3.499673 3.922761 12 H 3.441870 3.922458 3.499069 2.188736 1.090440 13 S 3.836820 3.972198 3.882462 3.585424 3.428034 14 O 3.707853 3.538894 3.644069 3.899263 4.048680 15 O 4.166368 4.704686 4.788571 4.234792 3.580405 16 H 4.042732 2.700650 2.136568 3.486139 4.662218 17 H 4.600804 3.452231 2.141202 2.770899 4.219404 18 H 4.919320 4.219424 2.770277 2.140440 3.451922 19 H 4.879639 4.664209 3.486448 2.137127 2.703229 6 7 8 9 10 6 C 0.000000 7 H 2.184465 0.000000 8 H 1.089978 2.459537 0.000000 9 C 3.675381 5.306316 4.573786 0.000000 10 C 4.217022 4.573298 5.304816 2.941418 0.000000 11 H 3.441421 2.493698 4.306657 4.658827 2.637478 12 H 2.129121 4.305388 2.491080 2.640115 4.658732 13 S 3.560901 4.426641 4.025095 4.175583 4.693784 14 O 3.971471 4.187423 4.582603 4.630854 4.225639 15 O 3.549261 4.596925 3.626008 4.850684 5.798609 16 H 4.875604 4.763597 5.935623 4.021639 1.080356 17 H 4.918143 5.560905 6.002657 2.699478 1.080090 18 H 4.599988 6.002808 5.560585 1.079999 2.698267 19 H 4.045438 5.938443 4.766346 1.079560 4.020856 11 12 13 14 15 11 H 0.000000 12 H 5.013086 0.000000 13 S 4.640667 3.811632 0.000000 14 O 3.903021 4.712317 1.406658 0.000000 15 O 5.473600 3.686271 1.407729 2.623714 0.000000 16 H 2.435553 5.613411 5.291365 4.561738 6.452115 17 H 3.717540 4.925222 5.115306 4.782998 6.248128 18 H 4.923199 3.720053 4.762469 5.016980 5.626864 19 H 5.613999 2.441337 4.499489 5.220954 4.934353 16 17 18 19 16 H 0.000000 17 H 1.801061 0.000000 18 H 3.721515 2.080035 0.000000 19 H 5.101082 3.721474 1.799967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798200 0.6961163 0.6804416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8115152015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131931830886E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071986 0.000020771 0.000069793 2 6 -0.000022552 0.000018816 0.000023669 3 6 -0.000059307 0.000016723 0.000065670 4 6 -0.000097690 0.000012751 0.000118701 5 6 -0.000169353 0.000003808 0.000184072 6 6 -0.000153196 -0.000006897 0.000161453 7 1 -0.000004011 0.000003427 0.000003684 8 1 -0.000019456 -0.000002207 0.000015217 9 6 -0.000074787 0.000013535 0.000091759 10 6 -0.000061723 0.000021269 0.000063633 11 1 0.000005545 0.000008583 -0.000001008 12 1 -0.000022250 -0.000005417 0.000018954 13 16 0.000489533 -0.000053686 -0.000487735 14 8 0.000373416 -0.000076574 -0.000288338 15 8 -0.000095935 0.000020888 -0.000068057 16 1 -0.000002383 0.000003920 0.000002933 17 1 -0.000006838 -0.000000191 0.000009261 18 1 0.000002922 0.000001041 0.000006664 19 1 -0.000009950 -0.000000561 0.000009674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489533 RMS 0.000125911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022930494 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.03771 # 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 -0.187038 -1.649218 1.445200 2 6 0 -1.199490 -1.655359 0.557163 3 6 0 -1.846482 -0.414371 0.095641 4 6 0 -1.317760 0.868064 0.632927 5 6 0 -0.216347 0.784017 1.607793 6 6 0 0.314653 -0.393320 1.990315 7 1 0 0.289281 -2.567893 1.784153 8 1 0 1.131306 -0.450536 2.709885 9 6 0 -1.798353 2.065992 0.259736 10 6 0 -2.868744 -0.471156 -0.774243 11 1 0 -1.581655 -2.585963 0.135575 12 1 0 0.148488 1.729204 2.010953 13 16 0 1.743470 0.366396 -1.212363 14 8 0 1.223705 -0.751276 -1.889981 15 8 0 2.806264 0.647715 -0.333302 16 1 0 -3.256076 -1.397001 -1.174167 17 1 0 -3.387182 0.399094 -1.149042 18 1 0 -2.602536 2.194326 -0.449628 19 1 0 -1.424650 3.002447 0.645563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.469799 1.473652 0.000000 4 C 2.876635 2.527329 1.487569 0.000000 5 C 2.438837 2.832128 2.525881 1.473275 0.000000 6 C 1.458123 2.437067 2.874149 2.469487 1.346999 7 H 1.088915 2.134167 3.471342 3.964052 3.394417 8 H 2.185017 3.393880 3.962676 3.471367 2.134221 9 C 4.219531 3.780946 2.486251 1.343604 2.442020 10 C 3.674956 2.441595 1.343482 2.485798 3.779520 11 H 2.130156 1.090784 2.188045 3.499615 3.922787 12 H 3.441858 3.922476 3.499033 2.188698 1.090422 13 S 3.853855 3.984938 3.899773 3.609418 3.459562 14 O 3.730942 3.560584 3.671818 3.930188 4.082315 15 O 4.171190 4.705650 4.791666 4.241429 3.594802 16 H 4.042733 2.700703 2.136570 3.486141 4.662198 17 H 4.600716 3.452232 2.141195 2.770893 4.219300 18 H 4.919129 4.219270 2.770241 2.140455 3.451934 19 H 4.879455 4.664082 3.486402 2.137095 2.703204 6 7 8 9 10 6 C 0.000000 7 H 2.184471 0.000000 8 H 1.089944 2.459509 0.000000 9 C 3.675311 5.306125 4.573735 0.000000 10 C 4.216972 4.573273 5.304713 2.941423 0.000000 11 H 3.441471 2.493700 4.306655 4.658654 2.637570 12 H 2.129119 4.305381 2.491126 2.640147 4.658604 13 S 3.588291 4.438900 4.052919 4.195261 4.708074 14 O 4.001400 4.203869 4.610613 4.657373 4.251057 15 O 3.562453 4.599886 3.643161 4.854452 5.801036 16 H 4.875595 4.763634 5.935552 4.021611 1.080349 17 H 4.918034 5.560848 6.002493 2.699551 1.080087 18 H 4.599916 6.002593 5.560521 1.079989 2.698340 19 H 4.045339 5.938235 4.766281 1.079566 4.020842 11 12 13 14 15 11 H 0.000000 12 H 5.013093 0.000000 13 S 4.646484 3.845904 0.000000 14 O 3.916504 4.746173 1.406596 0.000000 15 O 5.470864 3.705256 1.407629 2.623913 0.000000 16 H 2.435722 5.613306 5.301555 4.582335 6.452897 17 H 3.717625 4.925009 5.131147 4.809638 6.251880 18 H 4.922989 3.720071 4.776072 5.038979 5.626780 19 H 5.613828 2.441352 4.520801 5.247209 4.939997 16 17 18 19 16 H 0.000000 17 H 1.801049 0.000000 18 H 3.721519 2.080314 0.000000 19 H 5.101047 3.721502 1.799977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755119 0.6914821 0.6756343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4432279022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 0.000023 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132558015915E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060438 0.000023954 0.000058808 2 6 -0.000014163 0.000020759 0.000015720 3 6 -0.000053022 0.000017279 0.000059877 4 6 -0.000090833 0.000013542 0.000111345 5 6 -0.000158965 0.000004808 0.000171891 6 6 -0.000141852 -0.000005789 0.000147187 7 1 -0.000002955 0.000004177 0.000002645 8 1 -0.000018563 -0.000002253 0.000013531 9 6 -0.000071114 0.000014663 0.000087173 10 6 -0.000058218 0.000021510 0.000060385 11 1 0.000006527 0.000009793 -0.000001140 12 1 -0.000021706 -0.000006240 0.000017342 13 16 0.000437748 -0.000066228 -0.000435521 14 8 0.000358280 -0.000072176 -0.000267414 15 8 -0.000095739 0.000018332 -0.000069817 16 1 -0.000002071 0.000004180 0.000002795 17 1 -0.000006382 -0.000000750 0.000009310 18 1 0.000003176 0.000001112 0.000006805 19 1 -0.000009709 -0.000000674 0.000009077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437748 RMS 0.000115483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024629564 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.34092 # 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 -0.190845 -1.648178 1.448905 2 6 0 -1.200547 -1.653911 0.557752 3 6 0 -1.850124 -0.413086 0.099488 4 6 0 -1.324092 0.868995 0.640253 5 6 0 -0.226917 0.784366 1.619824 6 6 0 0.305448 -0.392928 2.000477 7 1 0 0.287153 -2.566755 1.785790 8 1 0 1.119293 -0.450628 2.723135 9 6 0 -1.803163 2.067114 0.265733 10 6 0 -2.872664 -0.469691 -0.770081 11 1 0 -1.578765 -2.584001 0.131517 12 1 0 0.134104 1.729117 2.027373 13 16 0 1.752847 0.364318 -1.224354 14 8 0 1.241522 -0.755814 -1.904224 15 8 0 2.804873 0.649849 -0.333919 16 1 0 -3.258180 -1.395256 -1.172385 17 1 0 -3.393372 0.400444 -1.141977 18 1 0 -2.603936 2.195891 -0.447384 19 1 0 -1.431405 3.003317 0.654064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346731 0.000000 3 C 2.469734 1.473636 0.000000 4 C 2.876513 2.527276 1.487572 0.000000 5 C 2.438808 2.832163 2.525889 1.473267 0.000000 6 C 1.458146 2.437120 2.874136 2.469425 1.346971 7 H 1.088925 2.134154 3.471291 3.963930 3.394381 8 H 2.185005 3.393881 3.962622 3.471301 2.134195 9 C 4.219344 3.780800 2.486209 1.343601 2.442039 10 C 3.674899 2.441616 1.343481 2.485799 3.779455 11 H 2.130164 1.090776 2.188043 3.499550 3.922811 12 H 3.441851 3.922494 3.498991 2.188663 1.090407 13 S 3.869676 3.996459 3.916416 3.633044 3.490739 14 O 3.753860 3.582123 3.700081 3.961911 4.116720 15 O 4.175370 4.705930 4.794442 4.247986 3.609288 16 H 4.042731 2.700764 2.136571 3.486141 4.662160 17 H 4.600620 3.452236 2.141187 2.770885 4.219168 18 H 4.918921 4.219096 2.770210 2.140469 3.451952 19 H 4.879259 4.663941 3.486358 2.137063 2.703188 6 7 8 9 10 6 C 0.000000 7 H 2.184478 0.000000 8 H 1.089912 2.459484 0.000000 9 C 3.675240 5.305915 4.573686 0.000000 10 C 4.216904 4.573248 5.304587 2.941450 0.000000 11 H 3.441521 2.493706 4.306655 4.658459 2.637680 12 H 2.129122 4.305381 2.491179 2.640193 4.658450 13 S 3.614958 4.449765 4.080220 4.214865 4.722000 14 O 4.031701 4.219778 4.639022 4.684842 4.277227 15 O 3.575460 4.602023 3.660302 4.858211 5.803278 16 H 4.875567 4.763675 5.935458 4.021599 1.080343 17 H 4.917899 5.560788 6.002296 2.699667 1.080083 18 H 4.599840 6.002354 5.560458 1.079980 2.698458 19 H 4.045241 5.938009 4.766220 1.079575 4.020846 11 12 13 14 15 11 H 0.000000 12 H 5.013101 0.000000 13 S 4.650872 3.880301 0.000000 14 O 3.929444 4.781079 1.406546 0.000000 15 O 5.467239 3.724718 1.407537 2.624083 0.000000 16 H 2.435920 5.613176 5.311233 4.603455 6.453378 17 H 3.717728 4.924758 5.147006 4.837376 6.255670 18 H 4.922750 3.720102 4.789561 5.061866 5.626573 19 H 5.613635 2.441389 4.542272 5.274510 4.945804 16 17 18 19 16 H 0.000000 17 H 1.801039 0.000000 18 H 3.721558 2.080696 0.000000 19 H 5.101026 3.721562 1.799987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713992 0.6869322 0.6709034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0811859205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 0.000022 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133136173614E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049828 0.000026776 0.000048736 2 6 -0.000007296 0.000022476 0.000008840 3 6 -0.000047367 0.000017548 0.000054443 4 6 -0.000084188 0.000014018 0.000103961 5 6 -0.000148178 0.000005455 0.000159381 6 6 -0.000130517 -0.000004863 0.000132732 7 1 -0.000002050 0.000004934 0.000001715 8 1 -0.000017568 -0.000002310 0.000011838 9 6 -0.000067708 0.000015600 0.000082724 10 6 -0.000054911 0.000021601 0.000057136 11 1 0.000007274 0.000010941 -0.000001127 12 1 -0.000021029 -0.000007084 0.000015645 13 16 0.000386722 -0.000078772 -0.000386588 14 8 0.000344359 -0.000065865 -0.000246139 15 8 -0.000093897 0.000016102 -0.000070692 16 1 -0.000001818 0.000004426 0.000002680 17 1 -0.000005845 -0.000001359 0.000009315 18 1 0.000003292 0.000001182 0.000006931 19 1 -0.000009447 -0.000000807 0.000008468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386722 RMS 0.000105536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026556373 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.64412 # 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 -0.194241 -1.646934 1.452162 2 6 0 -1.201201 -1.652249 0.557919 3 6 0 -1.853692 -0.411646 0.103257 4 6 0 -1.330495 0.870066 0.647640 5 6 0 -0.237587 0.784827 1.631909 6 6 0 0.296357 -0.392398 2.010471 7 1 0 0.285662 -2.565372 1.786747 8 1 0 1.107351 -0.450604 2.736240 9 6 0 -1.808132 2.068377 0.271922 10 6 0 -2.876670 -0.468110 -0.765803 11 1 0 -1.575252 -2.581774 0.126823 12 1 0 0.119395 1.729100 2.044061 13 16 0 1.761790 0.361887 -1.235863 14 8 0 1.259949 -0.760682 -1.918695 15 8 0 2.803279 0.652029 -0.334730 16 1 0 -3.260269 -1.393382 -1.170588 17 1 0 -3.399902 0.401863 -1.134516 18 1 0 -2.605463 2.197612 -0.444945 19 1 0 -1.438419 3.004316 0.662858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346725 0.000000 3 C 2.469668 1.473621 0.000000 4 C 2.876390 2.527220 1.487574 0.000000 5 C 2.438781 2.832198 2.525890 1.473260 0.000000 6 C 1.458169 2.437172 2.874117 2.469366 1.346946 7 H 1.088936 2.134144 3.471240 3.963806 3.394348 8 H 2.184995 3.393883 3.962561 3.471240 2.134173 9 C 4.219141 3.780637 2.486170 1.343597 2.442064 10 C 3.674836 2.441643 1.343479 2.485799 3.779369 11 H 2.130174 1.090768 2.188044 3.499479 3.922835 12 H 3.441848 3.922513 3.498941 2.188632 1.090393 13 S 3.884186 4.006709 3.932342 3.656236 3.521435 14 O 3.776611 3.603577 3.728924 3.994473 4.151867 15 O 4.178916 4.705568 4.796938 4.254489 3.623833 16 H 4.042727 2.700836 2.136573 3.486142 4.662102 17 H 4.600515 3.452246 2.141178 2.770874 4.219005 18 H 4.918694 4.218900 2.770183 2.140483 3.451973 19 H 4.879048 4.663784 3.486317 2.137031 2.703181 6 7 8 9 10 6 C 0.000000 7 H 2.184487 0.000000 8 H 1.089880 2.459462 0.000000 9 C 3.675166 5.305686 4.573639 0.000000 10 C 4.216815 4.573222 5.304435 2.941499 0.000000 11 H 3.441572 2.493716 4.306658 4.658239 2.637810 12 H 2.129131 4.305386 2.491241 2.640255 4.658269 13 S 3.640759 4.459145 4.106828 4.234368 4.735521 14 O 4.062325 4.235144 4.667746 4.713332 4.304227 15 O 3.588238 4.603339 3.677340 4.862014 5.805372 16 H 4.875520 4.763719 5.935338 4.021606 1.080337 17 H 4.917736 5.560723 6.002065 2.699828 1.080081 18 H 4.599759 6.002089 5.560393 1.079971 2.698625 19 H 4.045142 5.937761 4.766165 1.079584 4.020869 11 12 13 14 15 11 H 0.000000 12 H 5.013109 0.000000 13 S 4.653805 3.914669 0.000000 14 O 3.941939 4.816981 1.406508 0.000000 15 O 5.462787 3.744591 1.407452 2.624226 0.000000 16 H 2.436151 5.613020 5.320368 4.625186 6.453602 17 H 3.717850 4.924465 5.162842 4.866277 6.259528 18 H 4.922477 3.720148 4.802951 5.085750 5.626319 19 H 5.613418 2.441450 4.563871 5.302906 4.951811 16 17 18 19 16 H 0.000000 17 H 1.801028 0.000000 18 H 3.721635 2.081191 0.000000 19 H 5.101021 3.721658 1.799998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675026 0.6824651 0.6662531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7256458658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133668364283E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040141 0.000029241 0.000039594 2 6 -0.000001815 0.000023979 0.000002881 3 6 -0.000042295 0.000017548 0.000049349 4 6 -0.000077850 0.000014194 0.000096653 5 6 -0.000137157 0.000005764 0.000146817 6 6 -0.000119350 -0.000004067 0.000118330 7 1 -0.000001285 0.000005697 0.000000880 8 1 -0.000016489 -0.000002371 0.000010182 9 6 -0.000064554 0.000016341 0.000078439 10 6 -0.000051784 0.000021559 0.000053908 11 1 0.000007807 0.000012014 -0.000001010 12 1 -0.000020248 -0.000007930 0.000013912 13 16 0.000337202 -0.000091412 -0.000341799 14 8 0.000331397 -0.000057604 -0.000224217 15 8 -0.000090685 0.000014109 -0.000070669 16 1 -0.000001601 0.000004658 0.000002574 17 1 -0.000005249 -0.000002019 0.000009292 18 1 0.000003279 0.000001256 0.000007010 19 1 -0.000009184 -0.000000957 0.000007875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341799 RMS 0.000096193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028867452 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.94732 # 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 -0.197213 -1.645480 1.454941 2 6 0 -1.201469 -1.650364 0.557669 3 6 0 -1.857199 -0.410047 0.106947 4 6 0 -1.336972 0.871278 0.655081 5 6 0 -0.248322 0.785398 1.643995 6 6 0 0.287423 -0.391728 2.020233 7 1 0 0.284818 -2.563736 1.786996 8 1 0 1.095553 -0.450464 2.749103 9 6 0 -1.813288 2.069782 0.278321 10 6 0 -2.880775 -0.466411 -0.761410 11 1 0 -1.571162 -2.579270 0.121526 12 1 0 0.104415 1.729147 2.060943 13 16 0 1.770262 0.359091 -1.246846 14 8 0 1.279027 -0.765880 -1.933373 15 8 0 2.801507 0.654260 -0.335742 16 1 0 -3.262364 -1.391378 -1.168770 17 1 0 -3.406776 0.403348 -1.126666 18 1 0 -2.607176 2.199491 -0.442259 19 1 0 -1.445711 3.005443 0.671957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.469602 1.473607 0.000000 4 C 2.876265 2.527159 1.487576 0.000000 5 C 2.438754 2.832231 2.525884 1.473256 0.000000 6 C 1.458191 2.437223 2.874092 2.469308 1.346924 7 H 1.088948 2.134137 3.471192 3.963679 3.394316 8 H 2.184985 3.393884 3.962494 3.471182 2.134155 9 C 4.218923 3.780456 2.486132 1.343591 2.442094 10 C 3.674768 2.441676 1.343476 2.485797 3.779259 11 H 2.130186 1.090761 2.188049 3.499402 3.922857 12 H 3.441850 3.922533 3.498883 2.188603 1.090382 13 S 3.897296 4.015641 3.947506 3.678935 3.551533 14 O 3.799165 3.624978 3.758382 4.027881 4.187699 15 O 4.181826 4.704603 4.799194 4.260966 3.638408 16 H 4.042719 2.700918 2.136575 3.486141 4.662022 17 H 4.600400 3.452260 2.141168 2.770861 4.218809 18 H 4.918444 4.218680 2.770160 2.140496 3.452000 19 H 4.878822 4.663611 3.486278 2.137000 2.703183 6 7 8 9 10 6 C 0.000000 7 H 2.184496 0.000000 8 H 1.089851 2.459442 0.000000 9 C 3.675089 5.305434 4.573593 0.000000 10 C 4.216704 4.573195 5.304256 2.941572 0.000000 11 H 3.441623 2.493730 4.306662 4.657993 2.637961 12 H 2.129146 4.305396 2.491310 2.640333 4.658059 13 S 3.665563 4.466952 4.132581 4.253755 4.748605 14 O 4.093198 4.249928 4.696672 4.742887 4.332104 15 O 3.600740 4.603828 3.694179 4.865913 5.807359 16 H 4.875452 4.763767 5.935190 4.021632 1.080332 17 H 4.917542 5.560654 6.001795 2.700036 1.080079 18 H 4.599672 6.001794 5.560328 1.079962 2.698842 19 H 4.045044 5.937491 4.766115 1.079595 4.020911 11 12 13 14 15 11 H 0.000000 12 H 5.013119 0.000000 13 S 4.655269 3.948870 0.000000 14 O 3.954058 4.853807 1.406482 0.000000 15 O 5.457568 3.764809 1.407374 2.624342 0.000000 16 H 2.436415 5.612836 5.328937 4.647590 6.453611 17 H 3.717993 4.924130 5.178622 4.896388 6.263489 18 H 4.922168 3.720211 4.816264 5.110716 5.626094 19 H 5.613176 2.441537 4.585572 5.332431 4.958062 16 17 18 19 16 H 0.000000 17 H 1.801019 0.000000 18 H 3.721751 2.081803 0.000000 19 H 5.101034 3.721790 1.800010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638437 0.6780807 0.6616876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3769997750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134156957463E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031340 0.000031352 0.000031360 2 6 0.000002424 0.000025294 -0.000002275 3 6 -0.000037774 0.000017291 0.000044599 4 6 -0.000071859 0.000014088 0.000089502 5 6 -0.000126100 0.000005730 0.000134451 6 6 -0.000108517 -0.000003346 0.000104209 7 1 -0.000000659 0.000006464 0.000000134 8 1 -0.000015342 -0.000002424 0.000008598 9 6 -0.000061677 0.000016904 0.000074362 10 6 -0.000048807 0.000021393 0.000050707 11 1 0.000008145 0.000012998 -0.000000818 12 1 -0.000019377 -0.000008770 0.000012183 13 16 0.000290013 -0.000104219 -0.000301742 14 8 0.000319117 -0.000047444 -0.000201492 15 8 -0.000086461 0.000012326 -0.000069838 16 1 -0.000001423 0.000004877 0.000002478 17 1 -0.000004590 -0.000002719 0.000009244 18 1 0.000003142 0.000001332 0.000007044 19 1 -0.000008914 -0.000001127 0.000007294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319117 RMS 0.000087571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031817091 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.25051 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199750 -1.643809 1.457210 2 6 0 -1.201370 -1.648250 0.557002 3 6 0 -1.860657 -0.408286 0.110556 4 6 0 -1.343527 0.872632 0.662564 5 6 0 -0.259088 0.786078 1.656030 6 6 0 0.278691 -0.390917 2.029698 7 1 0 0.284631 -2.561836 1.786505 8 1 0 1.083975 -0.450209 2.761623 9 6 0 -1.818663 2.071329 0.284953 10 6 0 -2.884990 -0.464593 -0.756904 11 1 0 -1.566542 -2.576480 0.115658 12 1 0 0.089220 1.729253 2.077947 13 16 0 1.778236 0.355919 -1.257268 14 8 0 1.298778 -0.771404 -1.948216 15 8 0 2.799581 0.656549 -0.336953 16 1 0 -3.264482 -1.389240 -1.166930 17 1 0 -3.413996 0.404897 -1.118438 18 1 0 -2.609138 2.201531 -0.439268 19 1 0 -1.453308 3.006697 0.681377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.469535 1.473596 0.000000 4 C 2.876137 2.527093 1.487578 0.000000 5 C 2.438729 2.832263 2.525870 1.473254 0.000000 6 C 1.458214 2.437274 2.874060 2.469252 1.346904 7 H 1.088960 2.134131 3.471145 3.963548 3.394287 8 H 2.184977 3.393886 3.962420 3.471127 2.134141 9 C 4.218686 3.780255 2.486095 1.343584 2.442130 10 C 3.674692 2.441715 1.343471 2.485793 3.779126 11 H 2.130201 1.090754 2.188057 3.499316 3.922879 12 H 3.441855 3.922553 3.498817 2.188578 1.090372 13 S 3.908930 4.023223 3.961880 3.701102 3.580926 14 O 3.821466 3.646329 3.788459 4.062118 4.224131 15 O 4.184095 4.703070 4.801245 4.267444 3.652974 16 H 4.042709 2.701010 2.136577 3.486141 4.661920 17 H 4.600275 3.452278 2.141157 2.770845 4.218580 18 H 4.918172 4.218433 2.770140 2.140508 3.452031 19 H 4.878579 4.663419 3.486242 2.136970 2.703195 6 7 8 9 10 6 C 0.000000 7 H 2.184506 0.000000 8 H 1.089822 2.459426 0.000000 9 C 3.675008 5.305160 4.573549 0.000000 10 C 4.216570 4.573167 5.304048 2.941669 0.000000 11 H 3.441674 2.493749 4.306669 4.657720 2.638132 12 H 2.129166 4.305412 2.491386 2.640428 4.657818 13 S 3.689248 4.473109 4.157322 4.273027 4.761227 14 O 4.124215 4.264068 4.725663 4.773532 4.360880 15 O 3.612909 4.603482 3.710713 4.869964 5.809274 16 H 4.875362 4.763818 5.935013 4.021677 1.080327 17 H 4.917318 5.560579 6.001485 2.700293 1.080077 18 H 4.599580 6.001469 5.560262 1.079953 2.699112 19 H 4.044944 5.937197 4.766071 1.079606 4.020973 11 12 13 14 15 11 H 0.000000 12 H 5.013129 0.000000 13 S 4.655258 3.982773 0.000000 14 O 3.965846 4.891452 1.406466 0.000000 15 O 5.451638 3.785299 1.407303 2.624429 0.000000 16 H 2.436713 5.612623 5.336923 4.670703 6.453446 17 H 3.718157 4.923750 5.194319 4.927723 6.267582 18 H 4.921823 3.720289 4.829540 5.136835 5.625982 19 H 5.612907 2.441652 4.607369 5.363094 4.964600 16 17 18 19 16 H 0.000000 17 H 1.801009 0.000000 18 H 3.721909 2.082537 0.000000 19 H 5.101063 3.721960 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604445 0.6737797 0.6572112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0357447946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Endo\endo_IRC.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134604550375E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023416 0.000033112 0.000024031 2 6 0.000005548 0.000026431 -0.000006732 3 6 -0.000033750 0.000016803 0.000040173 4 6 -0.000066273 0.000013727 0.000082583 5 6 -0.000115139 0.000005363 0.000122485 6 6 -0.000098150 -0.000002649 0.000090563 7 1 -0.000000167 0.000007234 -0.000000527 8 1 -0.000014148 -0.000002465 0.000007117 9 6 -0.000059067 0.000017281 0.000070521 10 6 -0.000045969 0.000021115 0.000047560 11 1 0.000008307 0.000013881 -0.000000580 12 1 -0.000018438 -0.000009588 0.000010496 13 16 0.000245974 -0.000117051 -0.000266714 14 8 0.000307196 -0.000035617 -0.000177974 15 8 -0.000081589 0.000010700 -0.000068325 16 1 -0.000001271 0.000005084 0.000002385 17 1 -0.000003885 -0.000003455 0.000009179 18 1 0.000002886 0.000001410 0.000007019 19 1 -0.000008649 -0.000001317 0.000006741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307196 RMS 0.000079767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035711574 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.55371 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55371 2 -0.01986 -14.25051 3 -0.01981 -13.94732 4 -0.01975 -13.64412 5 -0.01970 -13.34092 6 -0.01963 -13.03771 7 -0.01957 -12.73450 8 -0.01949 -12.43129 9 -0.01942 -12.12808 10 -0.01933 -11.82487 11 -0.01924 -11.52166 12 -0.01915 -11.21845 13 -0.01905 -10.91524 14 -0.01894 -10.61203 15 -0.01883 -10.30883 16 -0.01871 -10.00563 17 -0.01858 -9.70242 18 -0.01844 -9.39921 19 -0.01829 -9.09600 20 -0.01812 -8.79279 21 -0.01795 -8.48957 22 -0.01775 -8.18635 23 -0.01755 -7.88313 24 -0.01732 -7.57991 25 -0.01707 -7.27669 26 -0.01680 -6.97348 27 -0.01650 -6.67027 28 -0.01618 -6.36706 29 -0.01582 -6.06386 30 -0.01544 -5.76066 31 -0.01501 -5.45747 32 -0.01455 -5.15428 33 -0.01405 -4.85108 34 -0.01349 -4.54788 35 -0.01289 -4.24467 36 -0.01222 -3.94146 37 -0.01150 -3.63824 38 -0.01071 -3.33501 39 -0.00985 -3.03179 40 -0.00892 -2.72856 41 -0.00791 -2.42534 42 -0.00684 -2.12212 43 -0.00570 -1.81891 44 -0.00451 -1.51572 45 -0.00331 -1.21254 46 -0.00214 -0.90937 47 -0.00110 -0.60623 48 -0.00032 -0.30313 49 0.00000 0.00000 50 -0.00040 0.30318 51 -0.00175 0.60634 52 -0.00420 0.90952 53 -0.00770 1.21272 54 -0.01200 1.51592 55 -0.01676 1.81910 56 -0.02154 2.12222 57 -0.02594 2.42517 58 -0.02968 2.72773 59 -0.03264 3.02984 60 -0.03489 3.33186 61 -0.03653 3.63360 62 -0.03769 3.93479 63 -0.03853 4.23641 64 -0.03913 4.53846 65 -0.03957 4.84033 66 -0.03989 5.14201 67 -0.04011 5.44389 68 -0.04028 5.74620 69 -0.04040 6.04889 70 -0.04048 6.35152 71 -0.04052 6.65048 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199750 -1.643809 1.457210 2 6 0 -1.201370 -1.648250 0.557002 3 6 0 -1.860657 -0.408286 0.110556 4 6 0 -1.343527 0.872632 0.662564 5 6 0 -0.259088 0.786078 1.656030 6 6 0 0.278691 -0.390917 2.029698 7 1 0 0.284631 -2.561836 1.786505 8 1 0 1.083975 -0.450209 2.761623 9 6 0 -1.818663 2.071329 0.284953 10 6 0 -2.884990 -0.464593 -0.756904 11 1 0 -1.566542 -2.576480 0.115658 12 1 0 0.089220 1.729253 2.077947 13 16 0 1.778236 0.355919 -1.257268 14 8 0 1.298778 -0.771404 -1.948216 15 8 0 2.799581 0.656549 -0.336953 16 1 0 -3.264482 -1.389240 -1.166930 17 1 0 -3.413996 0.404897 -1.118438 18 1 0 -2.609138 2.201531 -0.439268 19 1 0 -1.453308 3.006697 0.681377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.469535 1.473596 0.000000 4 C 2.876137 2.527093 1.487578 0.000000 5 C 2.438729 2.832263 2.525870 1.473254 0.000000 6 C 1.458214 2.437274 2.874060 2.469252 1.346904 7 H 1.088960 2.134131 3.471145 3.963548 3.394287 8 H 2.184977 3.393886 3.962420 3.471127 2.134141 9 C 4.218686 3.780255 2.486095 1.343584 2.442130 10 C 3.674692 2.441715 1.343471 2.485793 3.779126 11 H 2.130201 1.090754 2.188057 3.499316 3.922879 12 H 3.441855 3.922553 3.498817 2.188578 1.090372 13 S 3.908930 4.023223 3.961880 3.701102 3.580926 14 O 3.821466 3.646329 3.788459 4.062118 4.224131 15 O 4.184095 4.703070 4.801245 4.267444 3.652974 16 H 4.042709 2.701010 2.136577 3.486141 4.661920 17 H 4.600275 3.452278 2.141157 2.770845 4.218580 18 H 4.918172 4.218433 2.770140 2.140508 3.452031 19 H 4.878579 4.663419 3.486242 2.136970 2.703195 6 7 8 9 10 6 C 0.000000 7 H 2.184506 0.000000 8 H 1.089822 2.459426 0.000000 9 C 3.675008 5.305160 4.573549 0.000000 10 C 4.216570 4.573167 5.304048 2.941669 0.000000 11 H 3.441674 2.493749 4.306669 4.657720 2.638132 12 H 2.129166 4.305412 2.491386 2.640428 4.657818 13 S 3.689248 4.473109 4.157322 4.273027 4.761227 14 O 4.124215 4.264068 4.725663 4.773532 4.360880 15 O 3.612909 4.603482 3.710713 4.869964 5.809274 16 H 4.875362 4.763818 5.935013 4.021677 1.080327 17 H 4.917318 5.560579 6.001485 2.700293 1.080077 18 H 4.599580 6.001469 5.560262 1.079953 2.699112 19 H 4.044944 5.937197 4.766071 1.079606 4.020973 11 12 13 14 15 11 H 0.000000 12 H 5.013129 0.000000 13 S 4.655258 3.982773 0.000000 14 O 3.965846 4.891452 1.406466 0.000000 15 O 5.451638 3.785299 1.407303 2.624429 0.000000 16 H 2.436713 5.612623 5.336923 4.670703 6.453446 17 H 3.718157 4.923750 5.194319 4.927723 6.267582 18 H 4.921823 3.720289 4.829540 5.136835 5.625982 19 H 5.612907 2.441652 4.607369 5.363094 4.964600 16 17 18 19 16 H 0.000000 17 H 1.801009 0.000000 18 H 3.721909 2.082537 0.000000 19 H 5.101063 3.721960 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604445 0.6737797 0.6572112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01483 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 1 1 C 1S 0.00549 -0.00134 0.32952 0.37061 0.16978 2 1PX 0.00053 0.00077 -0.06144 -0.00039 -0.09576 3 1PY 0.00246 0.00022 0.09917 0.06867 -0.05840 4 1PZ -0.00161 0.00124 -0.04477 0.00683 -0.09176 5 2 C 1S 0.00432 -0.00316 0.34693 0.14235 0.37607 6 1PX 0.00187 -0.00047 0.03544 0.13769 -0.02858 7 1PY 0.00173 -0.00090 0.10378 -0.04094 0.02275 8 1PZ 0.00027 0.00070 0.04349 0.11850 -0.02100 9 3 C 1S 0.00371 -0.00372 0.39342 -0.29420 0.30983 10 1PX 0.00212 -0.00080 0.04964 0.11772 -0.07131 11 1PY 0.00019 0.00026 0.01425 -0.10819 -0.17644 12 1PZ 0.00053 0.00062 0.04399 0.09258 -0.07553 13 4 C 1S 0.00467 -0.00118 0.39663 -0.30005 -0.30264 14 1PX 0.00232 0.00078 0.01889 0.12519 -0.07426 15 1PY -0.00134 0.00104 -0.06325 -0.08143 -0.17599 16 1PZ -0.00016 0.00120 0.01037 0.10985 -0.07627 17 5 C 1S 0.00661 0.00261 0.35035 0.13973 -0.37426 18 1PX 0.00165 0.00188 -0.04183 0.10037 0.02524 19 1PY -0.00223 0.00015 -0.09908 -0.14045 -0.01924 20 1PZ -0.00249 -0.00013 -0.05020 0.07802 0.02463 21 6 C 1S 0.00692 0.00204 0.33218 0.37223 -0.17147 22 1PX 0.00008 0.00101 -0.09143 -0.03972 0.01562 23 1PY 0.00087 0.00148 0.01933 -0.03684 -0.14314 24 1PZ -0.00360 -0.00036 -0.08297 -0.04132 0.00106 25 7 H 1S 0.00171 -0.00041 0.09620 0.14185 0.06755 26 8 H 1S 0.00246 0.00134 0.09713 0.14261 -0.06860 27 9 C 1S 0.00131 -0.00046 0.19301 -0.33704 -0.30734 28 1PX 0.00081 0.00015 0.03603 -0.01257 -0.06909 29 1PY -0.00094 0.00051 -0.09953 0.10738 0.06290 30 1PZ 0.00014 0.00029 0.02734 -0.00635 -0.05985 31 10 C 1S 0.00083 -0.00205 0.19072 -0.33070 0.31364 32 1PX 0.00077 -0.00105 0.08191 -0.07377 0.07967 33 1PY 0.00006 -0.00002 0.00967 -0.04140 -0.04786 34 1PZ 0.00038 -0.00049 0.06992 -0.06491 0.06299 35 11 H 1S 0.00115 -0.00126 0.10790 0.03353 0.17292 36 12 H 1S 0.00236 0.00181 0.10931 0.03236 -0.17231 37 13 S 1S 0.63433 0.00402 -0.00596 -0.00252 -0.00069 38 1PX 0.10947 0.28312 -0.00756 -0.00229 0.00481 39 1PY -0.17145 0.26789 0.00273 -0.00185 -0.00056 40 1PZ 0.04494 0.30375 0.00668 0.00211 -0.00137 41 1D 0 0.00126 0.01812 0.00015 0.00008 -0.00011 42 1D+1 0.08020 0.03572 -0.00150 -0.00074 0.00067 43 1D-1 0.06867 -0.02889 -0.00139 -0.00046 -0.00007 44 1D+2 -0.00216 0.05792 0.00027 -0.00029 0.00042 45 1D-2 0.05614 -0.01297 -0.00090 -0.00027 0.00020 46 14 O 1S 0.45338 -0.58243 -0.00981 -0.00076 -0.00178 47 1PX 0.10940 -0.04762 -0.00381 -0.00064 0.00008 48 1PY 0.19113 -0.15292 -0.00329 -0.00102 -0.00083 49 1PZ 0.14006 -0.07890 -0.00004 0.00078 -0.00017 50 15 O 1S 0.44612 0.58783 -0.00630 -0.00504 0.00595 51 1PX -0.17785 -0.13666 0.00015 0.00020 0.00061 52 1PY -0.08340 -0.02109 0.00093 -0.00027 -0.00064 53 1PZ -0.16850 -0.11833 0.00397 0.00240 -0.00220 54 16 H 1S 0.00025 -0.00074 0.06317 -0.11203 0.14172 55 17 H 1S 0.00026 -0.00070 0.06894 -0.14853 0.09364 56 18 H 1S 0.00036 -0.00038 0.06955 -0.15050 -0.09074 57 19 H 1S 0.00052 0.00011 0.06422 -0.11509 -0.13994 6 7 8 9 10 O O O O O Eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 1 1 C 1S -0.29142 0.28501 0.09427 -0.00299 0.24079 2 1PX 0.11230 0.16550 0.14128 -0.00151 0.00987 3 1PY 0.12535 0.01142 0.12014 0.00192 -0.16675 4 1PZ 0.11550 0.15053 0.13992 0.00248 -0.01065 5 2 C 1S -0.28921 -0.20615 -0.27735 0.00166 -0.13960 6 1PX -0.13407 0.10095 0.04615 -0.00396 0.19677 7 1PY 0.08380 -0.09150 0.19355 0.00211 -0.13141 8 1PZ -0.10910 0.08151 0.06109 -0.00089 0.16198 9 3 C 1S 0.14188 -0.16907 0.22202 0.00491 -0.20057 10 1PX -0.14822 -0.19096 0.08157 0.00016 -0.07590 11 1PY 0.00429 0.05993 0.28687 -0.00076 0.17736 12 1PZ -0.12231 -0.15730 0.09442 0.00349 -0.04273 13 4 C 1S -0.13999 -0.17032 0.22442 0.00140 0.19716 14 1PX 0.07239 -0.13550 -0.13187 -0.00553 0.14298 15 1PY -0.16454 0.18720 -0.24687 -0.00163 0.01675 16 1PZ 0.06086 -0.11148 -0.13758 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-0.08481 -0.25006 -0.00016 0.07674 37 13 S 1S 0.00017 -0.00256 0.00180 -0.51975 -0.00619 38 1PX -0.00203 0.00318 -0.00033 0.03587 -0.00051 39 1PY -0.00028 -0.00183 -0.00086 -0.05596 0.00054 40 1PZ 0.00160 -0.00139 -0.00005 0.01590 0.00031 41 1D 0 0.00025 0.00007 -0.00010 -0.00047 -0.00012 42 1D+1 -0.00036 0.00018 -0.00003 0.01393 0.00006 43 1D-1 0.00001 0.00008 -0.00031 0.01123 0.00024 44 1D+2 -0.00028 -0.00020 0.00026 -0.00082 0.00003 45 1D-2 -0.00013 -0.00008 -0.00008 0.00835 0.00013 46 14 O 1S 0.00084 0.00238 -0.00411 0.52014 0.00694 47 1PX -0.00007 0.00171 0.00061 -0.09317 -0.00127 48 1PY 0.00035 -0.00077 0.00149 -0.24895 -0.00327 49 1PZ 0.00000 -0.00104 0.00088 -0.14306 -0.00219 50 15 O 1S -0.00337 0.00126 -0.00077 0.52088 0.00670 51 1PX -0.00113 0.00115 0.00023 0.22324 0.00321 52 1PY -0.00002 -0.00093 -0.00118 0.05228 0.00177 53 1PZ 0.00199 0.00032 -0.00113 0.19724 0.00171 54 16 H 1S 0.15419 0.14294 -0.18506 -0.00397 0.16677 55 17 H 1S 0.13945 0.19963 -0.07477 -0.00418 0.21404 56 18 H 1S -0.13709 0.20176 -0.07569 0.00103 -0.21286 57 19 H 1S -0.15349 0.14574 -0.18735 0.00023 -0.16585 11 12 13 14 15 O O O O O Eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 1 1 C 1S -0.03163 -0.02917 0.18751 -0.00138 0.00053 2 1PX -0.18928 -0.17403 0.06872 0.02933 0.00313 3 1PY 0.29368 -0.20943 -0.14492 -0.00412 0.00000 4 1PZ -0.13909 -0.18130 0.04859 -0.02620 -0.00098 5 2 C 1S -0.01012 0.07410 -0.17518 -0.00336 0.00070 6 1PX 0.13775 0.15713 0.08739 0.02174 0.00252 7 1PY 0.20714 -0.23019 0.16984 0.00198 0.00194 8 1PZ 0.14587 0.11081 0.10424 -0.02813 -0.00461 9 3 C 1S -0.09894 -0.02677 0.21168 0.00017 -0.00051 10 1PX 0.12214 -0.02317 -0.13616 0.02366 0.01168 11 1PY 0.00896 0.30762 0.01175 0.00349 0.00069 12 1PZ 0.10904 0.00401 -0.10237 -0.02663 -0.00684 13 4 C 1S -0.09830 -0.02406 -0.20859 -0.00383 -0.00134 14 1PX 0.06169 -0.20344 0.06398 0.02840 0.01179 15 1PY -0.14877 -0.13468 -0.14960 -0.00151 -0.00162 16 1PZ 0.04409 -0.19018 0.06475 -0.03202 -0.01454 17 5 C 1S -0.00725 0.07383 0.17530 -0.00503 -0.00287 18 1PX -0.05109 0.21835 0.04890 0.03366 0.00980 19 1PY -0.27717 -0.05453 0.20285 0.00898 0.00295 20 1PZ -0.07522 0.20077 0.07272 -0.03633 -0.00955 21 6 C 1S -0.03361 -0.03026 -0.18690 -0.00740 0.00091 22 1PX -0.27928 0.02756 -0.12182 0.03634 0.00773 23 1PY 0.06154 0.31924 0.00110 0.00183 -0.00203 24 1PZ -0.24971 0.06114 -0.10804 -0.03191 -0.00228 25 7 H 1S -0.26063 0.01273 0.20891 0.00599 0.00075 26 8 H 1S -0.26430 0.01205 -0.20526 0.00152 0.00326 27 9 C 1S 0.08722 -0.03368 0.03057 -0.00077 -0.00084 28 1PX -0.13772 -0.22283 -0.08649 0.01318 0.00595 29 1PY 0.21534 -0.16007 0.35075 0.00467 0.00118 30 1PZ -0.11782 -0.21236 -0.05451 -0.01968 -0.01055 31 10 C 1S 0.08838 -0.03426 -0.03245 -0.00017 -0.00019 32 1PX -0.21293 -0.02577 0.26363 0.01180 0.00103 33 1PY 0.05430 0.34051 0.08527 0.00238 0.00050 34 1PZ -0.17215 0.00750 0.23509 -0.01474 -0.00867 35 11 H 1S -0.18507 0.09308 -0.24115 0.00065 0.00003 36 12 H 1S -0.18580 0.09413 0.24333 0.00204 0.00087 37 13 S 1S -0.00208 0.00054 0.00003 -0.00093 0.12214 38 1PX -0.00373 0.00160 0.00124 -0.38147 -0.29547 39 1PY -0.00159 0.00025 0.00258 -0.12076 0.45057 40 1PZ 0.00349 -0.00121 -0.00213 0.46221 -0.12915 41 1D 0 -0.00022 0.00017 0.00004 0.01330 0.02697 42 1D+1 -0.00015 0.00005 0.00005 0.01327 0.04226 43 1D-1 -0.00044 0.00021 0.00053 -0.02955 0.06597 44 1D+2 0.00017 -0.00015 0.00000 -0.02308 0.01778 45 1D-2 0.00027 -0.00007 0.00023 0.01833 0.08488 46 14 O 1S 0.00047 -0.00027 0.00135 0.00079 0.08479 47 1PX -0.00324 0.00162 0.00082 -0.34473 -0.40870 48 1PY -0.00122 0.00031 0.00054 -0.10896 0.29355 49 1PZ 0.00278 -0.00081 -0.00303 0.41731 -0.26368 50 15 O 1S 0.00282 -0.00103 -0.00018 0.00066 0.09031 51 1PX 0.00093 -0.00084 0.00031 -0.34560 -0.13252 52 1PY -0.00022 0.00026 0.00320 -0.10883 0.55307 53 1PZ 0.00213 -0.00032 -0.00222 0.41963 0.03265 54 16 H 1S 0.10124 -0.19752 -0.19394 -0.00033 0.00178 55 17 H 1S 0.18692 0.17795 -0.10880 0.00084 0.00211 56 18 H 1S 0.18632 0.17911 0.10966 0.00259 0.00181 57 19 H 1S 0.10294 -0.20206 0.19342 0.00081 -0.00065 16 17 18 19 20 O O O O O Eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 1 1 C 1S -0.00010 0.03129 0.05041 -0.06556 -0.00016 2 1PX -0.00033 -0.20543 -0.15885 -0.10410 -0.22597 3 1PY -0.00164 0.18821 0.19949 0.07406 -0.02913 4 1PZ -0.00061 -0.15159 -0.12154 -0.05702 0.26071 5 2 C 1S 0.00018 0.06316 -0.02873 0.07134 -0.00300 6 1PX 0.00139 0.16764 0.15164 0.02306 -0.23772 7 1PY 0.00241 0.37487 -0.06210 -0.14591 -0.03760 8 1PZ -0.00009 0.20340 0.13239 0.03352 0.25813 9 3 C 1S 0.00030 0.04389 -0.05589 0.01009 -0.00812 10 1PX 0.00359 0.11354 -0.29800 -0.10718 -0.26595 11 1PY 0.00000 -0.07422 -0.04408 0.11505 -0.03166 12 1PZ -0.00030 0.10155 -0.25715 -0.03681 0.30985 13 4 C 1S -0.00046 -0.04765 -0.05655 -0.00735 0.00840 14 1PX 0.00074 -0.11738 -0.11848 0.08300 -0.28140 15 1PY -0.00123 0.11432 0.35910 -0.04125 -0.01775 16 1PZ 0.00002 -0.08756 -0.09012 0.11965 0.30586 17 5 C 1S 0.00122 -0.06482 -0.02246 -0.07457 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0.00070 0.00067 0.00214 38 1PX -0.20907 0.00200 -0.00745 -0.00391 -0.03814 39 1PY -0.20499 -0.00043 0.00095 0.00087 -0.00217 40 1PZ -0.22654 0.00299 0.00241 0.00308 0.03810 41 1D 0 -0.01330 0.00044 0.00028 0.00040 0.00345 42 1D+1 -0.02636 0.00025 0.00051 0.00058 0.00750 43 1D-1 0.02065 -0.00006 0.00059 0.00015 0.00238 44 1D+2 -0.04251 -0.00033 -0.00053 -0.00017 -0.00357 45 1D-2 0.00869 -0.00034 0.00129 0.00058 0.00762 46 14 O 1S -0.33451 0.00179 -0.00138 0.00026 -0.00063 47 1PX 0.12135 0.00111 -0.00641 -0.00467 -0.04637 48 1PY 0.49909 -0.00409 0.00496 0.00083 0.00770 49 1PZ 0.23172 0.00040 0.00441 0.00249 0.04352 50 15 O 1S 0.33232 -0.00310 0.00272 -0.00002 -0.00099 51 1PX 0.43428 -0.00600 -0.00258 -0.00480 -0.05726 52 1PY 0.01750 -0.00188 0.00447 0.00082 0.00499 53 1PZ 0.36178 0.00093 0.00666 0.00408 0.04616 54 16 H 1S 0.00070 0.02137 -0.08294 -0.30231 0.02279 55 17 H 1S 0.00136 0.09460 -0.18900 0.24257 -0.02493 56 18 H 1S 0.00011 -0.10129 -0.18121 -0.25272 0.02758 57 19 H 1S 0.00104 -0.02723 -0.08254 0.31000 -0.02649 21 22 23 24 25 O O O O O Eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 1 1 C 1S -0.01255 -0.02775 -0.00082 -0.00032 0.01902 2 1PX -0.13764 -0.19586 0.00035 0.00168 0.05986 3 1PY -0.33182 0.14177 0.00257 0.00180 0.27983 4 1PZ -0.15624 -0.17834 -0.00578 -0.00132 0.06680 5 2 C 1S -0.07210 -0.02076 -0.00156 0.00009 -0.02781 6 1PX 0.18415 0.22365 0.01359 -0.00155 -0.00426 7 1PY 0.04425 -0.20927 -0.00252 -0.00223 -0.31041 8 1PZ 0.17503 0.16087 -0.00867 0.00102 -0.07175 9 3 C 1S 0.06547 -0.06503 -0.00076 0.00028 0.01947 10 1PX 0.05215 -0.19062 0.00674 -0.00372 0.05579 11 1PY 0.16190 0.15696 0.00583 0.00162 0.38111 12 1PZ 0.06492 -0.15719 -0.01197 0.00501 0.05332 13 4 C 1S 0.06501 0.06441 0.00065 0.00068 0.02336 14 1PX -0.07976 0.20025 -0.00546 0.00054 -0.21874 15 1PY -0.14478 -0.13151 -0.00336 -0.00186 -0.25635 16 1PZ -0.08387 0.16402 0.00650 -0.00154 -0.18798 17 5 C 1S -0.06957 0.01987 0.00090 -0.00107 -0.02751 18 1PX 0.08308 -0.23180 -0.01711 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27 28 29 30 O O O O V Eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 -0.02935 1 1 C 1S 0.00132 -0.00050 -0.00004 0.00012 0.00081 2 1PX -0.32773 -0.10692 -0.00167 0.22439 -0.21113 3 1PY -0.03675 -0.00121 -0.00042 0.02913 -0.02658 4 1PZ 0.36366 0.12874 0.00213 -0.24735 0.23398 5 2 C 1S -0.00211 -0.00074 -0.00036 -0.00147 -0.00223 6 1PX -0.20270 -0.24865 0.00206 0.24461 0.24233 7 1PY -0.03401 -0.04965 0.00076 0.02949 0.02996 8 1PZ 0.22925 0.27162 -0.00244 -0.27317 -0.26803 9 3 C 1S -0.00044 0.00188 -0.00047 -0.00158 0.00083 10 1PX 0.17280 -0.26911 0.00279 -0.15399 0.15616 11 1PY 0.02446 -0.00797 -0.00032 -0.01808 0.01743 12 1PZ -0.20988 0.32813 -0.00387 0.17767 -0.18380 13 4 C 1S -0.00055 0.00097 -0.00157 -0.00055 -0.00156 14 1PX 0.28693 0.16566 -0.01201 0.15275 0.17257 15 1PY 0.01242 -0.00485 0.00019 0.01047 0.01337 16 1PZ -0.30875 -0.20825 0.01129 -0.16292 -0.18879 17 5 C 1S 0.00168 -0.00234 -0.00179 -0.00145 0.00241 18 1PX -0.09737 0.32529 -0.00849 -0.25138 0.24094 19 1PY -0.00736 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1 1 1 C 1S 1.10790 2 1PX 1.00827 3 1PY 1.03891 4 1PZ 1.00229 5 2 C 1S 1.11449 6 1PX 0.99375 7 1PY 1.04310 8 1PZ 0.99895 9 3 C 1S 1.09009 10 1PX 0.95822 11 1PY 0.94815 12 1PZ 0.95769 13 4 C 1S 1.09018 14 1PX 0.94946 15 1PY 0.95186 16 1PZ 0.94756 17 5 C 1S 1.11421 18 1PX 1.00764 19 1PY 1.05426 20 1PZ 1.01905 21 6 C 1S 1.10906 22 1PX 1.02450 23 1PY 0.97111 24 1PZ 1.01750 25 7 H 1S 0.84865 26 8 H 1S 0.84924 27 9 C 1S 1.12377 28 1PX 1.09461 29 1PY 1.06263 30 1PZ 1.09398 31 10 C 1S 1.12461 32 1PX 1.03761 33 1PY 1.15296 34 1PZ 1.03422 35 11 H 1S 0.84634 36 12 H 1S 0.84424 37 13 S 1S 1.90101 38 1PX 0.79688 39 1PY 0.85340 40 1PZ 0.76958 41 1D 0 0.06590 42 1D+1 0.14435 43 1D-1 0.13703 44 1D+2 0.06525 45 1D-2 0.12206 46 14 O 1S 1.86942 47 1PX 1.57193 48 1PY 1.59312 49 1PZ 1.53416 50 15 O 1S 1.86953 51 1PX 1.55154 52 1PY 1.62404 53 1PZ 1.53168 54 16 H 1S 0.84178 55 17 H 1S 0.84301 56 18 H 1S 0.84090 57 19 H 1S 0.84238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157363 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150295 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.954154 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.939052 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.195162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122173 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.855458 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.568624 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.576788 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841785 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843013 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840902 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.842379 Mulliken charges: 1 1 C -0.157363 2 C -0.150295 3 C 0.045846 4 C 0.060948 5 C -0.195162 6 C -0.122173 7 H 0.151347 8 H 0.150763 9 C -0.374985 10 C -0.349397 11 H 0.153656 12 H 0.155764 13 S 1.144542 14 O -0.568624 15 O -0.576788 16 H 0.158215 17 H 0.156987 18 H 0.159098 19 H 0.157621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006016 2 C 0.003361 3 C 0.045846 4 C 0.060948 5 C -0.039399 6 C 0.028589 9 C -0.058266 10 C -0.034194 13 S 1.144542 14 O -0.568624 15 O -0.576788 APT charges: 1 1 C -0.157363 2 C -0.150295 3 C 0.045846 4 C 0.060948 5 C -0.195162 6 C -0.122173 7 H 0.151347 8 H 0.150763 9 C -0.374985 10 C -0.349397 11 H 0.153656 12 H 0.155764 13 S 1.144542 14 O -0.568624 15 O -0.576788 16 H 0.158215 17 H 0.156987 18 H 0.159098 19 H 0.157621 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006016 2 C 0.003361 3 C 0.045846 4 C 0.060948 5 C -0.039399 6 C 0.028589 9 C -0.058266 10 C -0.034194 13 S 1.144542 14 O -0.568624 15 O -0.576788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0532 Y= 0.8424 Z= -0.3462 Tot= 1.3924 N-N= 3.270357447946D+02 E-N=-5.827035335911D+02 KE=-3.416338864627D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188839 -0.899454 2 O -1.119735 -0.875587 3 O -1.090491 -1.103849 4 O -1.013456 -1.021474 5 O -0.990741 -1.004165 6 O -0.903178 -0.910127 7 O -0.836600 -0.853448 8 O -0.767620 -0.773435 9 O -0.737152 -0.586228 10 O -0.720254 -0.732817 11 O -0.628630 -0.625177 12 O -0.606107 -0.578031 13 O -0.592475 -0.609937 14 O -0.561293 -0.382102 15 O -0.545649 -0.372390 16 O -0.541875 -0.361594 17 O -0.527694 -0.528167 18 O -0.524696 -0.497967 19 O -0.507598 -0.526199 20 O -0.493171 -0.492386 21 O -0.487288 -0.488950 22 O -0.448781 -0.444169 23 O -0.441591 -0.269021 24 O -0.440838 -0.265277 25 O -0.427028 -0.440969 26 O -0.400694 -0.421782 27 O -0.399169 -0.416795 28 O -0.353096 -0.240857 29 O -0.320005 -0.359341 30 V -0.029354 -0.311690 31 V -0.014825 -0.116572 32 V 0.015372 -0.078970 33 V 0.037404 -0.274232 34 V 0.038055 -0.270522 35 V 0.093558 -0.238307 36 V 0.111281 -0.001419 37 V 0.139323 -0.218829 38 V 0.142234 -0.214370 39 V 0.153120 -0.230537 40 V 0.167256 -0.199470 41 V 0.188473 -0.202566 42 V 0.196309 -0.206988 43 V 0.198619 -0.221781 44 V 0.211317 -0.207369 45 V 0.214184 -0.223413 46 V 0.216849 -0.235454 47 V 0.219284 -0.235836 48 V 0.222206 -0.249779 49 V 0.224469 -0.210622 50 V 0.226506 -0.222578 51 V 0.227689 -0.233069 52 V 0.237954 -0.238591 53 V 0.304133 -0.042810 54 V 0.312100 -0.115232 55 V 0.315456 -0.086389 56 V 0.326832 -0.092779 57 V 0.353170 -0.038631 Total kinetic energy from orbitals=-3.416338864627D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.863 4.317 93.103 49.893 11.141 61.127 This type of calculation cannot be archived. The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 4 minutes 10.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:33:39 2018.