Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13776. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tuto rial part 3\xylene endo IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.51573 -1.17078 -0.23121 C 1.42807 -1.40186 0.54144 C 0.48974 -0.33523 0.88075 C 0.76263 0.99854 0.35243 C 1.93562 1.17374 -0.49844 C 2.77847 0.14922 -0.76703 H -1.24501 0.12921 2.08552 H 3.21987 -1.96596 -0.4766 H 1.21533 -2.39377 0.93904 C -0.67831 -0.62076 1.54621 C -0.1295 2.02179 0.52486 H 2.10953 2.17192 -0.90131 H 3.6614 0.27946 -1.38898 H -0.05841 2.94947 -0.03 S -2.06545 -0.27966 -0.2894 O -1.76726 1.13224 -0.44891 O -1.81696 -1.38201 -1.159 H -0.88668 2.04183 1.30106 H -0.90982 -1.6273 1.87106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515727 -1.170780 -0.231212 2 6 0 1.428067 -1.401862 0.541437 3 6 0 0.489735 -0.335234 0.880748 4 6 0 0.762631 0.998538 0.352430 5 6 0 1.935619 1.173740 -0.498439 6 6 0 2.778472 0.149219 -0.767034 7 1 0 -1.245008 0.129209 2.085515 8 1 0 3.219869 -1.965962 -0.476600 9 1 0 1.215325 -2.393772 0.939035 10 6 0 -0.678307 -0.620763 1.546206 11 6 0 -0.129496 2.021793 0.524856 12 1 0 2.109534 2.171919 -0.901306 13 1 0 3.661403 0.279455 -1.388980 14 1 0 -0.058409 2.949465 -0.029996 15 16 0 -2.065447 -0.279663 -0.289403 16 8 0 -1.767262 1.132244 -0.448908 17 8 0 -1.816956 -1.382010 -1.159004 18 1 0 -0.886683 2.041829 1.301064 19 1 0 -0.909815 -1.627304 1.871063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457486 1.460580 0.000000 4 C 2.849548 2.498089 1.460322 0.000000 5 C 2.429961 2.823593 2.503945 1.459649 0.000000 6 C 1.448633 2.437528 2.861503 2.457266 1.353583 7 H 4.604381 3.445821 2.162523 2.791045 4.228978 8 H 1.090113 2.136624 3.457644 3.938727 3.392271 9 H 2.134533 1.089600 2.183451 3.472291 3.913093 10 C 3.696429 2.460993 1.374294 2.474579 3.772721 11 C 4.214424 3.761342 2.462861 1.368456 2.455815 12 H 3.433316 3.913798 3.476389 2.182390 1.090371 13 H 2.180867 3.397223 3.948289 3.457234 2.138022 14 H 4.862415 4.633594 3.452414 2.150924 2.710864 15 S 4.667401 3.762216 2.810925 3.169191 4.261995 16 O 4.867782 4.196737 3.002584 2.657137 3.703445 17 O 4.435939 3.663614 3.252253 3.821742 4.588030 18 H 4.923933 4.218306 2.778780 2.169931 3.457915 19 H 4.045036 2.698967 2.146837 3.463866 4.642939 6 7 8 9 10 6 C 0.000000 7 H 4.932122 0.000000 8 H 2.180177 5.557814 0.000000 9 H 3.438154 3.705818 2.491032 0.000000 10 C 4.230044 1.083726 4.593156 2.664218 0.000000 11 C 3.692126 2.694791 5.303145 4.634361 2.885732 12 H 2.134671 4.934239 4.305262 5.003199 4.643430 13 H 1.087817 6.013947 2.463592 4.306866 5.315900 14 H 4.053702 3.719845 5.925199 5.577777 3.951609 15 S 4.886269 2.545689 5.550965 4.091697 2.325934 16 O 4.661678 2.775271 5.871211 4.822344 2.870424 17 O 4.859656 3.624612 5.116276 3.823632 3.032191 18 H 4.614365 2.098065 6.007183 4.921794 2.681960 19 H 4.870221 1.801022 4.762405 2.443843 1.082706 11 12 13 14 15 11 C 0.000000 12 H 2.658897 0.000000 13 H 4.590144 2.495505 0.000000 14 H 1.083277 2.462465 4.776274 0.000000 15 S 3.115706 4.880076 5.858199 3.810874 0.000000 16 O 2.102806 4.039200 5.575068 2.529419 1.451839 17 O 4.155572 5.302277 5.729378 4.809243 1.425876 18 H 1.084543 3.720843 5.570223 1.811508 3.050966 19 H 3.966999 5.588971 5.929557 5.028492 2.796289 16 17 18 19 16 O 0.000000 17 O 2.613078 0.000000 18 H 2.159900 4.317408 0.000000 19 H 3.705750 3.172441 3.713216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574919 0.8107634 0.6889053 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.754035055106 -2.212453561860 -0.436927358637 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 2.698655529412 -2.649135256099 1.023167648211 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925465027689 -0.633500450432 1.664372512087 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 1.441163730449 1.886963353279 0.665996181013 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 3.657789807610 2.218047151213 -0.941913203949 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 5.250551147891 0.281983043823 -1.449484194612 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 -2.352724153252 0.244169623904 3.941052196025 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 6.084670593768 -3.715129767660 -0.900643474933 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 H9 Shell 9 S 6 bf 27 - 27 2.296631412449 -4.523573504570 1.774518979194 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.281814464019 -1.173072063428 2.921905885025 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244711975304 3.820635067385 0.991834099202 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.986441528011 4.104332092811 -1.703221501927 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.919048932126 0.528093416466 -2.624791804056 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.110377013696 5.573681088532 -0.056684225082 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.903129171990 -0.528486479501 -0.546892412036 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 O16 Shell 16 SP 6 bf 48 - 51 -3.339641185056 2.139631075603 -0.848313178861 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 O17 Shell 17 SP 6 bf 52 - 55 -3.433549235503 -2.611620412909 -2.190200146919 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 H18 Shell 18 S 6 bf 56 - 56 -1.675588036685 3.858497620184 2.458654641357 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 -1.719301181591 -3.075158894949 3.535796647375 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 341.0635817966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825026286E-02 A.U. after 23 cycles NFock= 22 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 1 1 C 1S 0.01744 0.28018 -0.16937 0.37493 -0.15795 2 1PX -0.00948 -0.07615 0.03873 -0.01537 0.08768 3 1PY 0.00541 0.07246 -0.03900 0.06648 0.07890 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07870 5 2 C 1S 0.03678 0.30298 -0.16233 0.15003 -0.36708 6 1PX -0.01454 0.00722 -0.01903 0.15421 0.04004 7 1PY 0.01570 0.10459 -0.04556 -0.00649 -0.01963 8 1PZ 0.00064 -0.03300 0.02464 -0.09604 -0.01962 9 3 C 1S 0.09723 0.38046 -0.12678 -0.27196 -0.30999 10 1PX -0.03425 0.03685 -0.04714 0.15042 0.04021 11 1PY 0.00677 0.03571 0.01151 -0.08261 0.18563 12 1PZ -0.00917 -0.04393 0.02570 -0.06011 -0.06058 13 4 C 1S 0.06818 0.38382 -0.10969 -0.27892 0.29205 14 1PX -0.02353 0.01062 -0.04872 0.16612 0.03748 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19156 16 1PZ 0.00482 -0.00586 0.01388 -0.08310 -0.08856 17 5 C 1S 0.02354 0.30724 -0.15147 0.14485 0.38241 18 1PX -0.01036 -0.03227 -0.00480 0.13182 -0.03103 19 1PY -0.00767 -0.09033 0.05329 -0.10974 0.01347 20 1PZ 0.00674 0.04647 -0.01384 -0.05439 0.01745 21 6 C 1S 0.01505 0.27693 -0.16403 0.36624 0.17677 22 1PX -0.00851 -0.09259 0.04629 -0.03900 -0.04931 23 1PY -0.00031 -0.00295 0.00636 -0.04771 0.13497 24 1PZ 0.00494 0.06169 -0.03271 0.03948 -0.00471 25 7 H 1S 0.04545 0.07305 0.00803 -0.13945 -0.09545 26 8 H 1S 0.00366 0.08044 -0.05200 0.14334 -0.06410 27 9 H 1S 0.01326 0.09188 -0.05033 0.03755 -0.16769 28 10 C 1S 0.09884 0.18262 -0.02666 -0.30865 -0.30688 29 1PX -0.00115 0.08344 -0.03499 -0.07195 -0.09604 30 1PY 0.01571 0.03646 0.01516 -0.05436 0.02751 31 1PZ -0.04585 -0.04853 0.01270 0.04139 0.04128 32 11 C 1S 0.04406 0.20569 -0.00361 -0.33850 0.31395 33 1PX -0.00053 0.05322 -0.03963 -0.04412 0.08908 34 1PY -0.02948 -0.08543 0.00444 0.08566 -0.03167 35 1PZ -0.00118 -0.00997 0.00107 -0.01454 -0.04009 36 12 H 1S 0.00664 0.09597 -0.04540 0.03480 0.17745 37 13 H 1S 0.00299 0.07872 -0.04975 0.13846 0.07088 38 14 H 1S 0.01078 0.06885 -0.00173 -0.11760 0.14624 39 15 S 1S 0.62511 -0.05900 0.05843 0.03922 -0.00587 40 1PX 0.12198 0.02338 0.01398 -0.03445 -0.01738 41 1PY 0.01080 0.16724 0.42118 0.08144 -0.00053 42 1PZ -0.18347 0.09982 0.09839 -0.05421 -0.04740 43 1D 0 -0.02557 -0.00853 -0.03373 -0.01125 -0.00118 44 1D+1 -0.01121 0.00766 0.00702 -0.00484 -0.00459 45 1D-1 0.04963 -0.02977 -0.05368 -0.00610 0.00755 46 1D+2 -0.08188 0.00794 -0.02463 -0.01971 -0.00525 47 1D-2 0.00388 0.01390 0.03385 0.00481 0.00161 48 16 O 1S 0.39510 0.16921 0.59367 0.15449 0.03066 49 1PX -0.02485 0.01492 -0.04287 -0.05876 0.02200 50 1PY -0.23576 -0.03172 -0.17858 -0.06511 0.01468 51 1PZ 0.00744 0.03343 0.04026 -0.03087 0.00264 52 17 O 1S 0.47509 -0.28192 -0.47890 -0.02380 0.05897 53 1PX -0.02957 0.02665 0.03269 -0.00838 -0.00905 54 1PY 0.22479 -0.07527 -0.09052 0.00981 0.01409 55 1PZ 0.14910 -0.05983 -0.10117 -0.01354 -0.00149 56 18 H 1S 0.02620 0.08192 0.01765 -0.15046 0.09581 57 19 H 1S 0.03501 0.05693 -0.01691 -0.10551 -0.14018 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30190 0.27567 0.10345 -0.14673 0.19184 2 1PX -0.08460 0.16801 0.14112 -0.00150 0.04889 3 1PY -0.14293 0.05065 0.14544 0.10892 -0.12682 4 1PZ 0.09582 -0.12552 -0.13065 -0.02703 0.00519 5 2 C 1S 0.28023 -0.19862 -0.29884 0.04895 -0.12706 6 1PX 0.16267 0.12118 0.01987 -0.15538 0.18488 7 1PY -0.05309 -0.07507 0.18803 0.06585 -0.06198 8 1PZ -0.08803 -0.06445 -0.06076 0.09164 -0.09874 9 3 C 1S -0.13620 -0.18338 0.20359 0.16178 -0.13088 10 1PX 0.14825 -0.22228 0.01398 0.04676 -0.09435 11 1PY 0.01981 -0.00035 0.30598 -0.09995 0.13130 12 1PZ -0.08516 0.12751 -0.08086 0.02866 0.05402 13 4 C 1S 0.10885 -0.19993 0.21732 -0.14602 0.16046 14 1PX -0.13706 -0.17437 -0.10159 -0.08219 0.11978 15 1PY 0.14116 0.14445 -0.25720 -0.06333 0.03448 16 1PZ 0.04172 0.06554 0.14592 0.06736 -0.08920 17 5 C 1S -0.30083 -0.17140 -0.28633 -0.07351 0.10647 18 1PX -0.13934 0.14441 -0.05280 0.15104 -0.18573 19 1PY 0.06894 -0.04312 -0.17302 -0.07633 0.08886 20 1PZ 0.07018 -0.08817 0.08591 -0.08114 0.10136 21 6 C 1S -0.26362 0.30223 0.10911 0.16770 -0.18834 22 1PX 0.03381 0.11957 0.06547 0.05361 -0.07106 23 1PY -0.20568 -0.15397 -0.22695 0.06316 -0.09171 24 1PZ 0.03406 -0.03767 0.02127 -0.05287 0.07416 25 7 H 1S -0.13515 0.20958 -0.07439 -0.10494 0.18002 26 8 H 1S 0.15053 0.18169 0.05573 -0.11079 0.16355 27 9 H 1S 0.11608 -0.07447 -0.25269 0.02456 -0.06670 28 10 C 1S -0.33199 0.31792 -0.16510 -0.09026 0.23977 29 1PX -0.02961 -0.09549 0.07810 0.16669 -0.10617 30 1PY 0.00326 0.02337 0.14303 -0.01673 0.00498 31 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13810 32 11 C 1S 0.36731 0.27444 -0.15001 0.12072 -0.20913 33 1PX 0.01725 -0.09134 0.02573 -0.14435 0.10423 34 1PY -0.00271 0.05760 -0.17512 0.07427 -0.11821 35 1PZ -0.00293 0.05003 0.04925 0.02347 -0.07163 36 12 H 1S -0.12568 -0.06555 -0.24986 -0.04255 0.05752 37 13 H 1S -0.12724 0.19354 0.05820 0.12449 -0.15392 38 14 H 1S 0.16778 0.13580 -0.17390 0.08561 -0.13452 39 15 S 1S -0.04024 0.03296 -0.00690 -0.41636 -0.31011 40 1PX -0.01673 0.03054 0.00519 0.01563 0.02093 41 1PY 0.00275 -0.03435 0.01493 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02596 -0.08777 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00005 -0.00124 48 16 O 1S 0.05733 -0.05197 -0.03158 0.41805 0.29723 49 1PX 0.03523 0.04909 -0.00432 0.07435 0.01832 50 1PY 0.03718 0.03396 -0.03249 0.25310 0.15717 51 1PZ 0.00897 0.05786 -0.01114 -0.02183 -0.04154 52 17 O 1S 0.06570 -0.01845 -0.00134 0.40033 0.31362 53 1PX -0.00669 0.00849 0.00029 0.03161 0.03585 54 1PY 0.00565 -0.00715 0.00761 -0.14189 -0.15210 55 1PZ -0.01140 0.02218 -0.01046 -0.13652 -0.11189 56 18 H 1S 0.15465 0.19282 -0.06938 0.12472 -0.16432 57 19 H 1S -0.14840 0.15593 -0.17931 -0.06042 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03725 -0.02565 0.18476 -0.01433 -0.02109 2 1PX 0.25918 -0.12186 0.10277 -0.04049 0.13821 3 1PY -0.22775 -0.24828 -0.12715 0.01216 -0.11628 4 1PZ -0.11134 0.14847 -0.04244 -0.07609 -0.02682 5 2 C 1S 0.00622 0.07846 -0.18114 0.00663 -0.00802 6 1PX -0.11173 0.19919 0.05135 -0.07873 -0.04872 7 1PY -0.22488 -0.20045 0.18746 -0.05292 -0.05408 8 1PZ 0.12770 -0.07263 -0.10224 -0.08093 0.08924 9 3 C 1S 0.10236 -0.02698 0.20188 -0.05865 0.02353 10 1PX -0.15139 -0.08171 -0.16008 -0.10870 0.12600 11 1PY -0.05271 0.27298 -0.03032 -0.07565 0.08712 12 1PZ 0.09880 -0.01191 0.05986 -0.20843 -0.02674 13 4 C 1S 0.09190 -0.02705 -0.21226 0.01085 0.06880 14 1PX -0.11648 -0.17186 0.10942 -0.11274 0.09375 15 1PY 0.15451 -0.16603 -0.14004 -0.01969 -0.13596 16 1PZ 0.02316 0.17012 -0.05934 -0.21458 0.02852 17 5 C 1S 0.00556 0.08365 0.17286 -0.01090 0.01847 18 1PX -0.00726 0.23841 0.00772 -0.08594 -0.03999 19 1PY 0.27422 0.02786 0.20118 -0.05552 0.01570 20 1PZ -0.07679 -0.16298 -0.07578 -0.05894 0.05472 21 6 C 1S 0.03860 -0.03062 -0.19098 0.01704 -0.01865 22 1PX 0.30359 -0.01611 -0.14043 -0.04007 0.10127 23 1PY -0.00759 0.30611 -0.03167 -0.03909 0.03070 24 1PZ -0.20130 -0.07350 0.09186 -0.05562 -0.04727 25 7 H 1S -0.18853 0.14152 -0.11891 -0.11845 0.02535 26 8 H 1S 0.25526 0.03183 0.21006 -0.02033 0.12014 27 9 H 1S 0.17607 0.10698 -0.24341 0.02853 0.06253 28 10 C 1S -0.06816 -0.05980 -0.02748 -0.04062 -0.01655 29 1PX 0.25318 -0.06640 0.26014 -0.09832 -0.07589 30 1PY -0.02636 0.32441 0.11958 -0.11914 -0.06321 31 1PZ -0.14569 -0.02010 -0.21402 -0.22730 0.09510 32 11 C 1S -0.06473 -0.05332 0.01705 -0.04893 -0.03257 33 1PX 0.22168 -0.17258 -0.20523 -0.07223 -0.13485 34 1PY -0.15025 -0.20807 0.29062 -0.13081 -0.00039 35 1PZ -0.09527 0.21582 -0.00985 -0.19783 0.06724 36 12 H 1S 0.18349 0.11600 0.24061 -0.03700 -0.00016 37 13 H 1S 0.25330 0.02633 -0.21265 0.00542 0.07163 38 14 H 1S -0.07236 -0.22059 0.18059 -0.03609 -0.04285 39 15 S 1S -0.03073 -0.00737 0.01928 0.00648 0.07336 40 1PX 0.00190 0.06358 0.04076 0.39719 -0.22149 41 1PY 0.03501 0.00452 -0.02764 -0.18223 -0.30998 42 1PZ -0.08731 0.08973 -0.00886 0.21491 -0.00512 43 1D 0 -0.00267 -0.00281 0.00172 -0.01160 0.01559 44 1D+1 -0.00336 0.00290 -0.00068 -0.01493 0.01175 45 1D-1 -0.01246 0.01548 0.00857 0.01636 0.06066 46 1D+2 -0.00076 0.00395 0.00909 0.03260 -0.01037 47 1D-2 0.00188 0.00698 -0.00374 0.00078 -0.02736 48 16 O 1S -0.01548 -0.02771 0.00331 0.09497 0.27028 49 1PX -0.02266 0.07667 0.04011 0.45801 -0.05680 50 1PY -0.06263 -0.00540 0.04545 0.12524 0.48181 51 1PZ -0.09598 0.13693 0.01599 0.15936 -0.00977 52 17 O 1S -0.00680 0.05622 -0.05061 -0.08534 -0.25815 53 1PX 0.00313 0.04405 0.01651 0.29468 -0.30343 54 1PY 0.02291 -0.05168 0.05081 -0.00581 0.20707 55 1PZ -0.04022 0.00125 0.03786 0.26847 0.35893 56 18 H 1S -0.19352 0.16451 0.10396 -0.08810 0.09182 57 19 H 1S -0.07796 -0.21222 -0.17339 0.02488 0.06885 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03193 0.05397 -0.04948 0.00716 2 1PX 0.17873 -0.23995 -0.09809 -0.12996 0.09948 3 1PY -0.04142 0.11252 0.13239 0.02550 0.33998 4 1PZ -0.10197 0.12753 0.00212 0.02964 -0.01314 5 2 C 1S 0.02376 0.05967 -0.02716 0.05497 0.06995 6 1PX -0.18488 0.11675 0.03913 0.06131 -0.08356 7 1PY 0.06883 0.40583 0.02037 -0.12805 -0.03323 8 1PZ 0.10011 -0.17745 -0.07194 -0.05217 0.21987 9 3 C 1S 0.03929 0.04621 -0.03069 0.01777 -0.04982 10 1PX 0.21366 0.15737 -0.19039 -0.15521 0.01940 11 1PY -0.03502 -0.03193 -0.13923 0.07406 -0.14789 12 1PZ -0.14803 -0.08090 0.08456 0.01861 0.20633 13 4 C 1S 0.02348 -0.04403 -0.02538 -0.01000 -0.05468 14 1PX 0.17795 -0.17298 -0.15876 0.01767 0.13876 15 1PY -0.12355 0.06541 0.24164 -0.02055 0.22698 16 1PZ -0.05121 0.06961 0.03759 -0.13012 0.01357 17 5 C 1S 0.01948 -0.06579 0.01681 -0.06879 0.04244 18 1PX -0.14712 0.06080 0.08302 -0.07920 -0.08195 19 1PY 0.17224 0.40628 -0.01151 -0.10184 0.18468 20 1PZ 0.06745 -0.17332 -0.05847 0.00145 0.14730 21 6 C 1S -0.03620 -0.03056 0.01380 0.05908 0.02612 22 1PX 0.20461 0.23916 -0.18039 0.03967 0.03052 23 1PY -0.11153 -0.06664 -0.04198 0.00139 -0.28758 24 1PZ -0.09228 -0.14960 0.11783 -0.08936 0.20260 25 7 H 1S 0.07335 0.09713 -0.20749 0.17892 0.18925 26 8 H 1S 0.11429 -0.17797 -0.09177 -0.11137 -0.13534 27 9 H 1S 0.02143 -0.29556 -0.05237 0.08177 0.12640 28 10 C 1S -0.06369 0.02050 -0.01738 0.02974 -0.02586 29 1PX -0.20498 -0.13070 0.18684 0.00440 0.06030 30 1PY 0.00250 0.02103 -0.13437 0.43046 0.38986 31 1PZ 0.02511 0.09364 -0.20411 -0.08182 0.05960 32 11 C 1S -0.02746 -0.02140 0.01517 -0.03229 -0.04342 33 1PX -0.13825 0.11000 0.10614 0.15896 -0.01851 34 1PY 0.10655 -0.08603 -0.26426 0.25771 -0.12937 35 1PZ 0.09391 -0.08808 0.07904 -0.37964 0.16328 36 12 H 1S 0.09212 0.29314 0.02060 -0.10802 0.09915 37 13 H 1S 0.13020 0.17884 -0.15486 0.09505 -0.07941 38 14 H 1S 0.01226 -0.01757 -0.18785 0.29803 -0.17253 39 15 S 1S 0.07592 -0.00168 0.08336 0.05284 -0.02534 40 1PX -0.04414 -0.00844 -0.24941 -0.12822 0.11600 41 1PY 0.07926 -0.05548 -0.06352 -0.05512 -0.05340 42 1PZ 0.34099 -0.00655 0.24277 0.13856 -0.02364 43 1D 0 -0.04885 0.00613 -0.04650 -0.01241 0.00823 44 1D+1 0.01744 -0.00049 0.03381 0.02082 -0.01474 45 1D-1 0.01014 0.00270 0.02948 0.00885 0.02580 46 1D+2 -0.04062 0.00251 -0.05451 -0.01554 0.00855 47 1D-2 0.00597 -0.00169 -0.00106 -0.00289 -0.00701 48 16 O 1S -0.08589 0.05090 0.05638 0.05403 0.03583 49 1PX -0.12500 0.02930 -0.23418 -0.11559 0.12703 50 1PY -0.12769 0.06865 0.09114 0.10278 0.05872 51 1PZ 0.40027 -0.05087 0.28490 0.05767 0.02348 52 17 O 1S 0.20926 -0.04081 0.06791 0.02778 -0.06069 53 1PX 0.03621 -0.03002 -0.24966 -0.14114 0.10620 54 1PY -0.37227 0.03595 -0.27035 -0.14060 0.12736 55 1PZ 0.02254 0.05638 0.17380 0.10474 0.08071 56 18 H 1S 0.12421 -0.11246 -0.01211 -0.27504 0.09296 57 19 H 1S 0.00474 0.02794 0.00588 -0.28426 -0.27242 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 1 1 C 1S -0.00162 0.03049 0.00689 0.01487 0.00819 2 1PX 0.11082 0.28663 -0.07789 0.02803 0.05022 3 1PY -0.03923 -0.07549 -0.01383 0.31420 0.07628 4 1PZ 0.32500 -0.08948 -0.24447 -0.01794 0.02505 5 2 C 1S -0.02773 0.00490 0.00714 -0.01802 -0.00694 6 1PX 0.25208 -0.22493 -0.18182 0.06700 0.02083 7 1PY 0.09013 0.15405 -0.06956 -0.30205 -0.05378 8 1PZ 0.17331 0.21049 -0.14178 0.10408 0.06670 9 3 C 1S 0.02287 0.05794 0.00768 0.00237 0.01047 10 1PX 0.08806 0.26406 0.00381 -0.03815 0.01315 11 1PY 0.08961 -0.09192 0.01506 0.34542 0.09016 12 1PZ 0.21228 -0.04258 -0.10917 -0.05563 -0.02376 13 4 C 1S 0.02277 -0.06338 -0.00115 0.01129 0.01116 14 1PX 0.14891 -0.27712 -0.01794 -0.11983 -0.10693 15 1PY 0.06821 0.04905 0.01524 -0.28994 -0.06181 16 1PZ 0.27285 0.08625 0.15354 0.15400 0.04628 17 5 C 1S -0.03334 -0.00307 -0.00502 -0.01065 -0.01873 18 1PX 0.22455 0.26391 0.03537 0.10736 0.08858 19 1PY -0.01654 -0.07993 0.01504 0.25273 0.05090 20 1PZ 0.25869 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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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852577 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808465 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645446 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621891 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848873 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 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826410 Mulliken charges: 1 1 C -0.058285 2 C -0.243032 3 C 0.191578 4 C -0.141955 5 C -0.079259 6 C -0.209070 7 H 0.173324 8 H 0.142545 9 H 0.161783 10 C -0.529649 11 C -0.101439 12 H 0.143516 13 H 0.153603 14 H 0.147423 15 S 1.191535 16 O -0.645446 17 O -0.621891 18 H 0.151127 19 H 0.173590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084260 2 C -0.081249 3 C 0.191578 4 C -0.141955 5 C 0.064257 6 C -0.055467 10 C -0.182735 11 C 0.197111 15 S 1.191535 16 O -0.645446 17 O -0.621891 APT charges: 1 1 C -0.058285 2 C -0.243032 3 C 0.191578 4 C -0.141955 5 C -0.079259 6 C -0.209070 7 H 0.173324 8 H 0.142545 9 H 0.161783 10 C -0.529649 11 C -0.101439 12 H 0.143516 13 H 0.153603 14 H 0.147423 15 S 1.191535 16 O -0.645446 17 O -0.621891 18 H 0.151127 19 H 0.173590 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084260 2 C -0.081249 3 C 0.191578 4 C -0.141955 5 C 0.064257 6 C -0.055467 10 C -0.182735 11 C 0.197111 15 S 1.191535 16 O -0.645446 17 O -0.621891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4332 Y= 1.3981 Z= 2.4957 Tot= 2.8933 N-N= 3.410635817966D+02 E-N=-6.107073919909D+02 KE=-3.438853360234D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166869 -0.910241 2 O -1.097431 -1.073338 3 O -1.081536 -0.901470 4 O -1.015894 -1.014806 5 O -0.989760 -1.004418 6 O -0.902931 -0.910537 7 O -0.846322 -0.860953 8 O -0.773030 -0.778208 9 O -0.746398 -0.663238 10 O -0.713354 -0.678530 11 O -0.633001 -0.623532 12 O -0.610601 -0.581177 13 O -0.591269 -0.608794 14 O -0.564097 -0.457042 15 O -0.542230 -0.411853 16 O -0.534579 -0.438536 17 O -0.527142 -0.524050 18 O -0.517155 -0.439440 19 O -0.510291 -0.510880 20 O -0.496220 -0.483938 21 O -0.478657 -0.444142 22 O -0.454125 -0.442662 23 O -0.439607 -0.332766 24 O -0.433486 -0.429656 25 O -0.424431 -0.287677 26 O -0.399854 -0.381528 27 O -0.378269 -0.372098 28 O -0.341873 -0.293113 29 O -0.310615 -0.335644 30 V -0.035464 -0.293177 31 V -0.008140 -0.172469 32 V 0.022673 -0.138757 33 V 0.031839 -0.272288 34 V 0.045124 -0.197322 35 V 0.093212 -0.224247 36 V 0.104188 -0.046704 37 V 0.140928 -0.216699 38 V 0.143114 -0.210920 39 V 0.158664 -0.229717 40 V 0.169287 -0.198196 41 V 0.181689 -0.213885 42 V 0.187312 -0.207648 43 V 0.193705 -0.211953 44 V 0.206815 -0.223414 45 V 0.208167 -0.236800 46 V 0.212829 -0.253350 47 V 0.214351 -0.248296 48 V 0.214705 -0.242276 49 V 0.223195 -0.221076 50 V 0.224980 -0.220825 51 V 0.226761 -0.233534 52 V 0.233133 -0.242238 53 V 0.284562 -0.064574 54 V 0.294000 -0.120917 55 V 0.300041 -0.096026 56 V 0.305191 -0.103162 57 V 0.335969 -0.038826 Total kinetic energy from orbitals=-3.438853360234D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.479 -5.274 124.265 -19.023 1.584 50.919 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000930 0.000001253 -0.000000498 2 6 -0.000000916 -0.000000936 0.000000344 3 6 -0.000002742 0.000000657 -0.000003128 4 6 0.000007175 -0.000001852 0.000003639 5 6 -0.000001131 0.000000376 0.000001907 6 6 -0.000000234 -0.000001200 0.000000200 7 1 -0.000000533 -0.000001765 -0.000002539 8 1 -0.000000084 -0.000000102 -0.000000030 9 1 -0.000000287 0.000000089 -0.000000538 10 6 -0.000001822 0.000003623 -0.000003569 11 6 -0.000021700 -0.000004842 -0.000013249 12 1 0.000000059 0.000000089 -0.000000238 13 1 0.000000254 0.000000095 0.000000099 14 1 0.000007575 0.000002632 0.000002443 15 16 0.000005840 -0.000007843 0.000008075 16 8 0.000004927 0.000007760 0.000005440 17 8 0.000000570 0.000000854 0.000001818 18 1 0.000003093 -0.000000569 0.000002016 19 1 -0.000000974 0.000001682 -0.000002192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021700 RMS 0.000004547 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 0.2659 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 2.556760 -1.162751 -0.211513 2 6 0 1.470265 -1.393607 0.560536 3 6 0 0.531339 -0.326110 0.904069 4 6 0 0.805845 1.011784 0.374766 5 6 0 1.979823 1.183319 -0.479212 6 6 0 2.820200 0.158703 -0.748118 7 1 0 -1.205130 0.140703 2.102472 8 1 0 3.261175 -1.957310 -0.457915 9 1 0 1.256829 -2.385494 0.958033 10 6 0 -0.625257 -0.611065 1.579965 11 6 0 -0.071042 2.040005 0.556550 12 1 0 2.153698 2.181416 -0.882466 13 1 0 3.702832 0.286836 -1.371052 14 1 0 0.006319 2.972391 0.011035 15 16 0 -2.028562 -0.271078 -0.276250 16 8 0 -1.741608 1.136372 -0.436629 17 8 0 -1.777269 -1.375339 -1.139986 18 1 0 -0.847732 2.051026 1.313396 19 1 0 -0.860182 -1.616814 1.904092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352710 0.000000 3 C 2.459029 1.462582 0.000000 4 C 2.852723 2.502373 1.464745 0.000000 5 C 2.430754 2.825115 2.507978 1.461823 0.000000 6 C 1.450375 2.438148 2.864202 2.458911 1.352177 7 H 4.604926 3.448103 2.160881 2.790658 4.230375 8 H 1.090063 2.135969 3.459454 3.941767 3.392030 9 H 2.133720 1.089679 2.184104 3.476361 3.914693 10 C 3.693100 2.458215 1.369580 2.476732 3.774449 11 C 4.213421 3.763686 2.466199 1.363530 2.452093 12 H 3.434544 3.915370 3.480150 2.182974 1.090433 13 H 2.181585 3.396950 3.950980 3.459185 2.137246 14 H 4.863505 4.637567 3.457350 2.148376 2.708475 15 S 4.671665 3.768563 2.819445 3.178587 4.268912 16 O 4.879817 4.208474 3.017053 2.676453 3.721970 17 O 4.437462 3.665868 3.257102 3.829531 4.593375 18 H 4.923848 4.219645 2.778518 2.166880 3.458529 19 H 4.044435 2.699250 2.145295 3.467566 4.646129 6 7 8 9 10 6 C 0.000000 7 H 4.932492 0.000000 8 H 2.180868 5.559238 0.000000 9 H 3.439189 3.708457 2.491116 0.000000 10 C 4.228911 1.083707 4.590173 2.660384 0.000000 11 C 3.687918 2.698774 5.302013 4.637831 2.895291 12 H 2.133927 4.935189 4.305323 5.004846 4.645870 13 H 1.087889 6.014550 2.462736 4.306845 5.314798 14 H 4.051060 3.722926 5.925872 5.582787 3.962523 15 S 4.890589 2.550671 5.554971 4.097316 2.351678 16 O 4.675784 2.779604 5.882105 4.831070 2.892477 17 O 4.862465 3.624812 5.117601 3.824637 3.051128 18 H 4.613508 2.097549 6.007280 4.923227 2.684638 19 H 4.871539 1.802001 4.762416 2.442874 1.082487 11 12 13 14 15 11 C 0.000000 12 H 2.653343 0.000000 13 H 4.585997 2.495590 0.000000 14 H 1.083012 2.456669 4.773529 0.000000 15 S 3.141106 4.886053 5.861632 3.839708 0.000000 16 O 2.143303 4.057621 5.588987 2.574222 1.445329 17 O 4.177801 5.307478 5.731293 4.838263 1.424283 18 H 1.084521 3.721208 5.570122 1.809547 3.051802 19 H 3.976297 5.592399 5.930560 5.039374 2.816027 16 17 18 19 16 O 0.000000 17 O 2.608577 0.000000 18 H 2.167532 4.315449 0.000000 19 H 3.719666 3.188381 3.715121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487085 0.8073810 0.6867840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6977899137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.078754 0.017725 0.037943 Rot= 1.000000 -0.000026 -0.000017 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553459767707E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050080 -0.000013418 -0.000110973 2 6 -0.000061842 -0.000033321 0.000014964 3 6 0.000348168 0.000120032 0.000079063 4 6 0.000468977 -0.000010889 0.000175166 5 6 0.000114267 0.000090845 0.000047853 6 6 0.000065710 -0.000146125 -0.000079236 7 1 0.000071637 -0.000055181 -0.000006565 8 1 -0.000004622 -0.000005091 -0.000012871 9 1 -0.000002298 -0.000007930 -0.000010967 10 6 0.000618213 0.000091371 0.001213133 11 6 0.000858993 0.000837471 0.000960927 12 1 0.000020058 -0.000000627 -0.000010751 13 1 -0.000004112 -0.000016225 -0.000018320 14 1 0.000216614 0.000095201 0.000216236 15 16 -0.001136686 -0.000575505 -0.001530121 16 8 -0.001656614 -0.000077124 -0.000833806 17 8 -0.000205086 -0.000366846 -0.000119687 18 1 0.000150268 0.000059345 -0.000107459 19 1 0.000088276 0.000014016 0.000133415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656614 RMS 0.000467733 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 = 0.000002787 at pt 18 Maximum DWI gradient std dev = 0.071995466 at pt 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 0.26574 # 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 2.556410 -1.163996 -0.212185 2 6 0 1.470908 -1.394378 0.559790 3 6 0 0.532347 -0.325796 0.907230 4 6 0 0.808476 1.015305 0.377381 5 6 0 1.982883 1.183667 -0.479343 6 6 0 2.820641 0.158444 -0.749271 7 1 0 -1.204590 0.143194 2.101617 8 1 0 3.260498 -1.958383 -0.459864 9 1 0 1.256537 -2.386326 0.956797 10 6 0 -0.613946 -0.609841 1.593882 11 6 0 -0.055230 2.048461 0.568131 12 1 0 2.156999 2.181564 -0.883107 13 1 0 3.702567 0.284625 -1.373716 14 1 0 0.031348 2.986415 0.034051 15 16 0 -2.033684 -0.272316 -0.283512 16 8 0 -1.757713 1.132522 -0.443954 17 8 0 -1.779207 -1.378736 -1.141174 18 1 0 -0.847805 2.052552 1.307731 19 1 0 -0.850305 -1.614575 1.919387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351790 0.000000 3 C 2.460183 1.464062 0.000000 4 C 2.855208 2.505725 1.468176 0.000000 5 C 2.431425 2.826346 2.511000 1.463405 0.000000 6 C 1.451595 2.438581 2.866143 2.460155 1.351214 7 H 4.605165 3.449586 2.159505 2.790341 4.231303 8 H 1.090016 2.135516 3.460794 3.944136 3.391925 9 H 2.133138 1.089739 2.184649 3.479594 3.915984 10 C 3.690545 2.455903 1.366074 2.478761 3.776037 11 C 4.213008 3.765940 2.469278 1.360069 2.449281 12 H 3.435468 3.916636 3.483053 2.183462 1.090477 13 H 2.182048 3.396734 3.952926 3.460635 2.136701 14 H 4.864410 4.641129 3.461819 2.146411 2.705913 15 S 4.676446 3.775228 2.829354 3.189455 4.276804 16 O 4.892787 4.220985 3.032617 2.696972 3.741113 17 O 4.439224 3.668347 3.263115 3.838430 4.599702 18 H 4.923921 4.221038 2.778805 2.164416 3.458524 19 H 4.043801 2.699078 2.144094 3.470678 4.648766 6 7 8 9 10 6 C 0.000000 7 H 4.932573 0.000000 8 H 2.181327 5.560110 0.000000 9 H 3.439905 3.710287 2.491169 0.000000 10 C 4.228122 1.083382 4.587783 2.657157 0.000000 11 C 3.684881 2.702342 5.301474 4.641027 2.903601 12 H 2.133388 4.935972 4.305346 5.006166 4.648178 13 H 1.087955 6.014826 2.462039 4.306778 5.314037 14 H 4.048601 3.726430 5.926415 5.587387 3.972724 15 S 4.895606 2.559080 5.558983 4.102799 2.377854 16 O 4.690775 2.786512 5.893758 4.840465 2.914929 17 O 4.865708 3.627968 5.118477 3.825241 3.070760 18 H 4.612634 2.098380 6.007507 4.924941 2.687919 19 H 4.872492 1.802353 4.762116 2.441509 1.082271 11 12 13 14 15 11 C 0.000000 12 H 2.649107 0.000000 13 H 4.582895 2.495567 0.000000 14 H 1.082818 2.450992 4.770674 0.000000 15 S 3.166321 4.893146 5.865433 3.870986 0.000000 16 O 2.182134 4.076557 5.603395 2.620333 1.440650 17 O 4.199941 5.313761 5.733297 4.869682 1.422851 18 H 1.084066 3.720922 5.569704 1.807559 3.056694 19 H 3.984454 5.595403 5.931284 5.049843 2.838100 16 17 18 19 16 O 0.000000 17 O 2.606337 0.000000 18 H 2.177794 4.317219 0.000000 19 H 3.735681 3.207104 3.717788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395790 0.8037606 0.6844686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3053011257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000392 0.000184 0.000271 Rot= 1.000000 -0.000031 -0.000032 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585131720243E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010523 -0.000095251 -0.000142205 2 6 0.000000392 -0.000062040 -0.000034345 3 6 0.000347225 0.000140060 0.000271022 4 6 0.000533567 0.000215689 0.000315532 5 6 0.000306609 0.000087451 0.000049269 6 6 0.000084422 -0.000131614 -0.000138037 7 1 0.000063595 -0.000022970 0.000004222 8 1 -0.000008905 -0.000011003 -0.000022827 9 1 -0.000003648 -0.000008981 -0.000014450 10 6 0.001195076 0.000186870 0.001783285 11 6 0.001666078 0.001155831 0.001449102 12 1 0.000035917 0.000000256 -0.000007832 13 1 -0.000005646 -0.000024894 -0.000028790 14 1 0.000288529 0.000114355 0.000299148 15 16 -0.001771113 -0.000644247 -0.002445155 16 8 -0.002651383 -0.000390848 -0.001229417 17 8 -0.000329740 -0.000593379 -0.000201814 18 1 0.000112444 0.000059442 -0.000098465 19 1 0.000126060 0.000025273 0.000191758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651383 RMS 0.000733665 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 = 0.000001792 at pt 14 Maximum DWI gradient std dev = 0.039816441 at pt 12 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.53146 # 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 2.556073 -1.165239 -0.213066 2 6 0 1.471546 -1.394981 0.559125 3 6 0 0.533774 -0.325202 0.910369 4 6 0 0.811537 1.018640 0.380155 5 6 0 1.986142 1.184036 -0.479173 6 6 0 2.821185 0.158007 -0.750474 7 1 0 -1.202990 0.145878 2.101896 8 1 0 3.259536 -1.959669 -0.462183 9 1 0 1.256135 -2.387000 0.955534 10 6 0 -0.602775 -0.608174 1.607706 11 6 0 -0.039911 2.056598 0.579621 12 1 0 2.160651 2.181717 -0.883397 13 1 0 3.702240 0.282298 -1.376630 14 1 0 0.056618 3.000093 0.057512 15 16 0 -2.039013 -0.273753 -0.290950 16 8 0 -1.773928 1.129130 -0.451080 17 8 0 -1.781219 -1.382424 -1.142476 18 1 0 -0.846686 2.054804 1.303186 19 1 0 -0.839651 -1.611808 1.935570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351022 0.000000 3 C 2.461191 1.465337 0.000000 4 C 2.857384 2.508626 1.471119 0.000000 5 C 2.432021 2.827401 2.513563 1.464752 0.000000 6 C 1.452609 2.438923 2.867776 2.461238 1.350420 7 H 4.605284 3.450729 2.158241 2.790058 4.232051 8 H 1.089971 2.135146 3.461958 3.946207 3.391857 9 H 2.132643 1.089791 2.185144 3.482400 3.917090 10 C 3.688341 2.453853 1.363120 2.480662 3.777509 11 C 4.212805 3.768066 2.472142 1.357243 2.446897 12 H 3.436250 3.917716 3.485537 2.183901 1.090513 13 H 2.182417 3.396529 3.954567 3.461886 2.136247 14 H 4.865232 4.644384 3.465924 2.144798 2.703546 15 S 4.681414 3.782037 2.839903 3.200984 4.285143 16 O 4.906087 4.233762 3.048625 2.718048 3.760576 17 O 4.441067 3.670978 3.269723 3.847843 4.606485 18 H 4.924071 4.222421 2.779282 2.162251 3.458318 19 H 4.043143 2.698749 2.143056 3.473470 4.651111 6 7 8 9 10 6 C 0.000000 7 H 4.932560 0.000000 8 H 2.181700 5.560752 0.000000 9 H 3.440481 3.711726 2.491214 0.000000 10 C 4.227476 1.083086 4.585676 2.654260 0.000000 11 C 3.682346 2.705721 5.301142 4.643987 2.911149 12 H 2.132926 4.936669 4.305351 5.007294 4.650335 13 H 1.088016 6.014985 2.461426 4.306690 5.313413 14 H 4.046371 3.729968 5.926888 5.591606 3.982146 15 S 4.900929 2.569190 5.562935 4.108228 2.404062 16 O 4.706142 2.794716 5.905637 4.850052 2.937417 17 O 4.869160 3.632631 5.119103 3.825747 3.090582 18 H 4.611793 2.099736 6.007793 4.926697 2.691408 19 H 4.873274 1.802537 4.761676 2.440022 1.082075 11 12 13 14 15 11 C 0.000000 12 H 2.645478 0.000000 13 H 4.580257 2.495509 0.000000 14 H 1.082634 2.445814 4.767990 0.000000 15 S 3.191370 4.900766 5.869402 3.902712 0.000000 16 O 2.220215 4.095821 5.618023 2.666470 1.436660 17 O 4.221925 5.320580 5.735369 4.901435 1.421515 18 H 1.083713 3.720394 5.569194 1.805888 3.063510 19 H 3.991915 5.598145 5.931870 5.059647 2.861163 16 17 18 19 16 O 0.000000 17 O 2.604992 0.000000 18 H 2.189543 4.320782 0.000000 19 H 3.752561 3.227001 3.720754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304515 0.8000368 0.6820770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9054449013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627711030279E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 -0.000008353 -0.000141141 -0.000188094 2 6 0.000033121 -0.000057366 -0.000051389 3 6 0.000400181 0.000183165 0.000372864 4 6 0.000631867 0.000321146 0.000415382 5 6 0.000443290 0.000090236 0.000093468 6 6 0.000110181 -0.000149236 -0.000177486 7 1 0.000070864 -0.000003450 0.000018846 8 1 -0.000014678 -0.000016812 -0.000032522 9 1 -0.000006016 -0.000007865 -0.000017204 10 6 0.001492269 0.000303056 0.002085718 11 6 0.002030789 0.001286321 0.001704850 12 1 0.000049172 0.000001003 -0.000002127 13 1 -0.000006916 -0.000031073 -0.000037490 14 1 0.000332994 0.000126407 0.000346592 15 16 -0.002189772 -0.000767495 -0.003005485 16 8 -0.003221557 -0.000469715 -0.001406674 17 8 -0.000410968 -0.000772329 -0.000267253 18 1 0.000110432 0.000065058 -0.000081837 19 1 0.000153100 0.000040092 0.000229839 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221557 RMS 0.000887490 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 = 0.000001225 at pt 14 Maximum DWI gradient std dev = 0.022604904 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 0.79721 # 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 2.555723 -1.166514 -0.214201 2 6 0 1.472188 -1.395406 0.558532 3 6 0 0.535646 -0.324299 0.913522 4 6 0 0.815086 1.021839 0.383127 5 6 0 1.989708 1.184438 -0.478633 6 6 0 2.821863 0.157384 -0.751732 7 1 0 -1.200338 0.148983 2.103189 8 1 0 3.258212 -1.961225 -0.464970 9 1 0 1.255594 -2.387496 0.954245 10 6 0 -0.591752 -0.605937 1.621356 11 6 0 -0.025122 2.064335 0.590975 12 1 0 2.164829 2.181916 -0.883167 13 1 0 3.701888 0.279828 -1.379793 14 1 0 0.081788 3.013229 0.081142 15 16 0 -2.044554 -0.275399 -0.298579 16 8 0 -1.790319 1.126156 -0.457910 17 8 0 -1.783320 -1.386424 -1.143901 18 1 0 -0.844353 2.057609 1.299902 19 1 0 -0.828421 -1.608359 1.952455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350391 0.000000 3 C 2.462072 1.466424 0.000000 4 C 2.859284 2.511100 1.473599 0.000000 5 C 2.432543 2.828274 2.515687 1.465880 0.000000 6 C 1.453436 2.439175 2.869126 2.462182 1.349779 7 H 4.605304 3.451594 2.157068 2.789700 4.232537 8 H 1.089928 2.134851 3.462966 3.948012 3.391826 9 H 2.132228 1.089836 2.185581 3.484793 3.918006 10 C 3.686478 2.452082 1.360652 2.482349 3.778800 11 C 4.212772 3.769986 2.474686 1.354972 2.444958 12 H 3.436902 3.918608 3.487614 2.184282 1.090541 13 H 2.182705 3.396333 3.955927 3.462960 2.135876 14 H 4.865987 4.647276 3.469573 2.143491 2.701478 15 S 4.686550 3.789001 2.851142 3.213268 4.294044 16 O 4.919736 4.246808 3.065087 2.739773 3.780533 17 O 4.442972 3.673784 3.276996 3.857883 4.613855 18 H 4.924225 4.223660 2.779779 2.160332 3.457964 19 H 4.042531 2.698365 2.142165 3.475895 4.653145 6 7 8 9 10 6 C 0.000000 7 H 4.932419 0.000000 8 H 2.182003 5.561213 0.000000 9 H 3.440926 3.712870 2.491255 0.000000 10 C 4.226935 1.082794 4.583862 2.651731 0.000000 11 C 3.680306 2.708597 5.300984 4.646611 2.917722 12 H 2.132534 4.937154 4.305345 5.008225 4.652258 13 H 1.088070 6.014990 2.460908 4.306588 5.312892 14 H 4.044445 3.733153 5.927318 5.595351 3.990523 15 S 4.906594 2.580948 5.566779 4.113575 2.430234 16 O 4.721978 2.803957 5.917739 4.859785 2.959739 17 O 4.872869 3.638810 5.119413 3.826142 3.110569 18 H 4.610986 2.101154 6.008064 4.928307 2.694738 19 H 4.873916 1.802580 4.761200 2.438565 1.081892 11 12 13 14 15 11 C 0.000000 12 H 2.642500 0.000000 13 H 4.578100 2.495422 0.000000 14 H 1.082478 2.441317 4.765599 0.000000 15 S 3.216172 4.909078 5.873576 3.934538 0.000000 16 O 2.257489 4.115661 5.632981 2.712269 1.433310 17 O 4.243677 5.328125 5.737556 4.933184 1.420278 18 H 1.083403 3.719734 5.568624 1.804529 3.072222 19 H 3.998449 5.600579 5.932354 5.068468 2.884947 16 17 18 19 16 O 0.000000 17 O 2.604552 0.000000 18 H 2.202807 4.326106 0.000000 19 H 3.769971 3.247847 3.723627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213900 0.7962041 0.6796026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4994761214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675815301219E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-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 -0.000025948 -0.000170675 -0.000232726 2 6 0.000054011 -0.000038201 -0.000055275 3 6 0.000451333 0.000226228 0.000434190 4 6 0.000711360 0.000375543 0.000482762 5 6 0.000546723 0.000091596 0.000148748 6 6 0.000133872 -0.000166513 -0.000200357 7 1 0.000078484 0.000013667 0.000033494 8 1 -0.000020911 -0.000021737 -0.000041141 9 1 -0.000008237 -0.000005463 -0.000018217 10 6 0.001622118 0.000414630 0.002183089 11 6 0.002163280 0.001291310 0.001794470 12 1 0.000060250 0.000002047 0.000005949 13 1 -0.000007399 -0.000034814 -0.000042895 14 1 0.000345251 0.000122636 0.000362563 15 16 -0.002421987 -0.000856359 -0.003292702 16 8 -0.003500175 -0.000481585 -0.001437354 17 8 -0.000459228 -0.000884368 -0.000313612 18 1 0.000110152 0.000068526 -0.000058680 19 1 0.000167051 0.000053531 0.000247691 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500175 RMS 0.000959200 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 = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015884392 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 1.06297 # 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 2.555323 -1.167837 -0.215603 2 6 0 1.472840 -1.395662 0.558009 3 6 0 0.537940 -0.323096 0.916738 4 6 0 0.819122 1.024951 0.386311 5 6 0 1.993626 1.184882 -0.477719 6 6 0 2.822683 0.156599 -0.753039 7 1 0 -1.196747 0.152591 2.105340 8 1 0 3.256486 -1.963061 -0.468268 9 1 0 1.254926 -2.387808 0.952962 10 6 0 -0.580883 -0.603119 1.634755 11 6 0 -0.010805 2.071658 0.602161 12 1 0 2.169607 2.182197 -0.882340 13 1 0 3.701553 0.277220 -1.383151 14 1 0 0.106493 3.025648 0.104565 15 16 0 -2.050287 -0.277234 -0.306362 16 8 0 -1.806909 1.123478 -0.464430 17 8 0 -1.785513 -1.390673 -1.145454 18 1 0 -0.840924 2.060805 1.297839 19 1 0 -0.816849 -1.604229 1.969742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349870 0.000000 3 C 2.462847 1.467352 0.000000 4 C 2.860946 2.513204 1.475685 0.000000 5 C 2.433001 2.828985 2.517445 1.466828 0.000000 6 C 1.454115 2.439352 2.870246 2.463008 1.349260 7 H 4.605251 3.452248 2.155967 2.789230 4.232765 8 H 1.089886 2.134615 3.463845 3.949590 3.391821 9 H 2.131878 1.089875 2.185959 3.486823 3.918754 10 C 3.684904 2.450568 1.358575 2.483795 3.779893 11 C 4.212847 3.771666 2.476879 1.353133 2.443411 12 H 3.437447 3.919333 3.489343 2.184606 1.090562 13 H 2.182934 3.396145 3.957059 3.463886 2.135573 14 H 4.866682 4.649785 3.472731 2.142431 2.699767 15 S 4.691807 3.796109 2.863040 3.226297 4.303531 16 O 4.933671 4.260071 3.081967 2.762157 3.801054 17 O 4.444900 3.676775 3.284934 3.868548 4.621822 18 H 4.924340 4.224692 2.780196 2.158618 3.457531 19 H 4.041994 2.697993 2.141395 3.477965 4.654887 6 7 8 9 10 6 C 0.000000 7 H 4.932157 0.000000 8 H 2.182256 5.561540 0.000000 9 H 3.441266 3.713799 2.491294 0.000000 10 C 4.226464 1.082514 4.582308 2.649557 0.000000 11 C 3.678678 2.710872 5.300941 4.648868 2.923299 12 H 2.132199 4.937396 4.305337 5.008984 4.653917 13 H 1.088119 6.014853 2.460478 4.306481 5.312439 14 H 4.042847 3.735772 5.927715 5.598587 3.997739 15 S 4.912593 2.594144 5.570464 4.118841 2.456274 16 O 4.738278 2.814007 5.929984 4.869596 2.981754 17 O 4.876834 3.646364 5.119372 3.826473 3.130645 18 H 4.610219 2.102368 6.008278 4.929674 2.697708 19 H 4.874449 1.802533 4.760747 2.437230 1.081720 11 12 13 14 15 11 C 0.000000 12 H 2.640106 0.000000 13 H 4.576361 2.495318 0.000000 14 H 1.082339 2.437587 4.763571 0.000000 15 S 3.240709 4.918136 5.877972 3.966055 0.000000 16 O 2.294047 4.136208 5.648306 2.757375 1.430459 17 O 4.265147 5.336441 5.739883 4.964486 1.419129 18 H 1.083136 3.719034 5.568032 1.803448 3.082604 19 H 4.004015 5.602706 5.932765 5.076141 2.909112 16 17 18 19 16 O 0.000000 17 O 2.604842 0.000000 18 H 2.217499 4.332970 0.000000 19 H 3.787585 3.269306 3.726192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124626 0.7922732 0.6770523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0899359041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725823804100E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-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 -0.000044106 -0.000188816 -0.000272810 2 6 0.000066272 -0.000014107 -0.000051235 3 6 0.000495441 0.000264196 0.000469018 4 6 0.000771772 0.000397516 0.000525120 5 6 0.000623666 0.000093105 0.000204574 6 6 0.000154526 -0.000179688 -0.000209986 7 1 0.000084657 0.000028027 0.000045439 8 1 -0.000027100 -0.000025603 -0.000048525 9 1 -0.000010047 -0.000002626 -0.000017919 10 6 0.001639689 0.000510110 0.002146498 11 6 0.002151353 0.001223682 0.001776153 12 1 0.000069474 0.000003360 0.000015001 13 1 -0.000007025 -0.000036697 -0.000045331 14 1 0.000335517 0.000111348 0.000355052 15 16 -0.002518306 -0.000914299 -0.003379869 16 8 -0.003583280 -0.000465414 -0.001380297 17 8 -0.000483202 -0.000937813 -0.000345764 18 1 0.000110635 0.000069285 -0.000034827 19 1 0.000170063 0.000064436 0.000249708 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583280 RMS 0.000975519 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= -0.0002777520 Current lowest Hessian eigenvalue = 0.0000112928 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012449526 at pt 71 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.32874 # 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 2.554839 -1.169222 -0.217284 2 6 0 1.473503 -1.395759 0.557555 3 6 0 0.540645 -0.321600 0.920059 4 6 0 0.823649 1.028016 0.389719 5 6 0 1.997936 1.185380 -0.476426 6 6 0 2.823653 0.155673 -0.754382 7 1 0 -1.192320 0.156758 2.108208 8 1 0 3.254315 -1.965183 -0.472123 9 1 0 1.254137 -2.387938 0.951710 10 6 0 -0.570181 -0.599727 1.647837 11 6 0 0.003087 2.078577 0.613139 12 1 0 2.175059 2.182590 -0.880850 13 1 0 3.701279 0.274479 -1.386645 14 1 0 0.130449 3.037250 0.127444 15 16 0 -2.056199 -0.279251 -0.314253 16 8 0 -1.823722 1.120994 -0.470635 17 8 0 -1.787799 -1.395107 -1.147149 18 1 0 -0.836500 2.064273 1.296937 19 1 0 -0.805159 -1.599439 1.987146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349438 0.000000 3 C 2.463532 1.468145 0.000000 4 C 2.862399 2.514988 1.477435 0.000000 5 C 2.433403 2.829563 2.518900 1.467624 0.000000 6 C 1.454677 2.439473 2.871179 2.463730 1.348838 7 H 4.605142 3.452744 2.154922 2.788624 4.232745 8 H 1.089846 2.134426 3.464613 3.950968 3.391837 9 H 2.131582 1.089908 2.186282 3.488538 3.919364 10 C 3.683578 2.449291 1.356816 2.484989 3.780784 11 C 4.212984 3.773091 2.478712 1.351634 2.442207 12 H 3.437906 3.919920 3.490780 2.184878 1.090577 13 H 2.183118 3.395967 3.958005 3.464685 2.135326 14 H 4.867332 4.651920 3.475395 2.141573 2.698443 15 S 4.697139 3.803345 2.875573 3.240069 4.313636 16 O 4.947835 4.273513 3.099248 2.785216 3.822205 17 O 4.446816 3.679960 3.293542 3.879839 4.630396 18 H 4.924382 4.225473 2.780460 2.157074 3.457065 19 H 4.041557 2.697687 2.140732 3.479699 4.656366 6 7 8 9 10 6 C 0.000000 7 H 4.931781 0.000000 8 H 2.182469 5.561772 0.000000 9 H 3.441524 3.714582 2.491332 0.000000 10 C 4.226038 1.082251 4.580990 2.647721 0.000000 11 C 3.677399 2.712492 5.300969 4.650754 2.927891 12 H 2.131915 4.937378 4.305331 5.009601 4.655308 13 H 1.088163 6.014579 2.460124 4.306376 5.312032 14 H 4.041590 3.737697 5.928099 5.601318 4.003758 15 S 4.918925 2.608584 5.573944 4.124021 2.482086 16 O 4.755045 2.824687 5.942302 4.879436 3.003360 17 O 4.881052 3.655165 5.118941 3.826787 3.150741 18 H 4.609488 2.103184 6.008399 4.930734 2.700177 19 H 4.874902 1.802436 4.760368 2.436095 1.081558 11 12 13 14 15 11 C 0.000000 12 H 2.638235 0.000000 13 H 4.574990 2.495208 0.000000 14 H 1.082209 2.434652 4.761953 0.000000 15 S 3.264976 4.928005 5.882618 3.996962 0.000000 16 O 2.329970 4.157585 5.664036 2.801521 1.428002 17 O 4.286299 5.345566 5.742373 4.995002 1.418057 18 H 1.082908 3.718365 5.567442 1.802605 3.094464 19 H 4.008610 5.604537 5.933128 5.082591 2.933332 16 17 18 19 16 O 0.000000 17 O 2.605710 0.000000 18 H 2.233538 4.341179 0.000000 19 H 3.805117 3.291069 3.728291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037192 0.7882532 0.6744297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6786365309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775382952662E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063078 -0.000198900 -0.000305960 2 6 0.000072529 0.000009399 -0.000043212 3 6 0.000528826 0.000293902 0.000486367 4 6 0.000812783 0.000400337 0.000548040 5 6 0.000679246 0.000094835 0.000254720 6 6 0.000171493 -0.000186896 -0.000209011 7 1 0.000088392 0.000039638 0.000053851 8 1 -0.000032895 -0.000028331 -0.000054544 9 1 -0.000011389 0.000000161 -0.000016767 10 6 0.001585737 0.000583169 0.002026624 11 6 0.002055933 0.001119390 0.001688924 12 1 0.000076952 0.000004768 0.000023993 13 1 -0.000005913 -0.000037170 -0.000045283 14 1 0.000312249 0.000097251 0.000331677 15 16 -0.002518813 -0.000945524 -0.003322821 16 8 -0.003537729 -0.000442705 -0.001275383 17 8 -0.000489008 -0.000943105 -0.000368146 18 1 0.000110018 0.000067624 -0.000013125 19 1 0.000164667 0.000072158 0.000240057 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537729 RMS 0.000955490 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010553002 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.59451 # 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 2.554242 -1.170679 -0.219252 2 6 0 1.474176 -1.395708 0.557170 3 6 0 0.543749 -0.319821 0.923517 4 6 0 0.828669 1.031071 0.393356 5 6 0 2.002675 1.185944 -0.474750 6 6 0 2.824783 0.154624 -0.755744 7 1 0 -1.187149 0.161509 2.111672 8 1 0 3.251662 -1.967593 -0.476572 9 1 0 1.253232 -2.387893 0.950507 10 6 0 -0.559666 -0.595784 1.660544 11 6 0 0.016600 2.085114 0.623863 12 1 0 2.181249 2.183121 -0.878644 13 1 0 3.701108 0.271612 -1.390213 14 1 0 0.153466 3.048002 0.149494 15 16 0 -2.062280 -0.281449 -0.322200 16 8 0 -1.840774 1.118619 -0.476530 17 8 0 -1.790174 -1.399660 -1.149005 18 1 0 -0.831177 2.067932 1.297104 19 1 0 -0.793551 -1.594032 2.004400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349078 0.000000 3 C 2.464135 1.468821 0.000000 4 C 2.863667 2.516499 1.478904 0.000000 5 C 2.433758 2.830035 2.520108 1.468294 0.000000 6 C 1.455144 2.439551 2.871955 2.464358 1.348495 7 H 4.604990 3.453122 2.153926 2.787878 4.232496 8 H 1.089808 2.134275 3.465284 3.952171 3.391868 9 H 2.131331 1.089937 2.186553 3.489983 3.919864 10 C 3.682466 2.448229 1.355319 2.485939 3.781485 11 C 4.213153 3.774268 2.480200 1.350406 2.441302 12 H 3.438298 3.920399 3.491978 2.185104 1.090587 13 H 2.183267 3.395803 3.958795 3.465373 2.135123 14 H 4.867952 4.653711 3.477594 2.140883 2.697501 15 S 4.702510 3.810694 2.888715 3.254583 4.324393 16 O 4.962180 4.287105 3.116920 2.808966 3.844039 17 O 4.448687 3.683345 3.302817 3.891743 4.639577 18 H 4.924327 4.225985 2.780531 2.155674 3.456601 19 H 4.041235 2.697480 2.140163 3.481124 4.657611 6 7 8 9 10 6 C 0.000000 7 H 4.931300 0.000000 8 H 2.182652 5.561935 0.000000 9 H 3.441723 3.715267 2.491371 0.000000 10 C 4.225642 1.082009 4.579885 2.646206 0.000000 11 C 3.676411 2.713456 5.301040 4.652284 2.931553 12 H 2.131675 4.937106 4.305330 5.010108 4.656437 13 H 1.088202 6.014182 2.459834 4.306279 5.311656 14 H 4.040671 3.738881 5.928488 5.603576 4.008616 15 S 4.925596 2.624080 5.577176 4.129105 2.507575 16 O 4.772281 2.835854 5.954629 4.889267 3.024483 17 O 4.885517 3.665092 5.118088 3.827123 3.170794 18 H 4.608793 2.103494 6.008407 4.931457 2.702071 19 H 4.875299 1.802318 4.760097 2.435206 1.081406 11 12 13 14 15 11 C 0.000000 12 H 2.636824 0.000000 13 H 4.573937 2.495103 0.000000 14 H 1.082086 2.432487 4.760757 0.000000 15 S 3.288981 4.938753 5.887544 4.027067 0.000000 16 O 2.365336 4.179896 5.680202 2.844542 1.425858 17 O 4.307104 5.355522 5.745042 5.024493 1.417055 18 H 1.082716 3.717777 5.566871 1.801962 3.107627 19 H 4.012275 5.606092 5.933464 5.087829 2.957299 16 17 18 19 16 O 0.000000 17 O 2.607012 0.000000 18 H 2.250835 4.350554 0.000000 19 H 3.822324 3.312854 3.729834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5951978 0.7841529 0.6717365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2669304492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823023876148E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081867 -0.000202980 -0.000330785 2 6 0.000074432 0.000029681 -0.000034015 3 6 0.000550228 0.000314378 0.000490969 4 6 0.000835487 0.000391926 0.000555565 5 6 0.000717033 0.000096403 0.000296346 6 6 0.000184728 -0.000188091 -0.000199658 7 1 0.000089579 0.000048439 0.000058876 8 1 -0.000038035 -0.000029917 -0.000059077 9 1 -0.000012331 0.000002636 -0.000015198 10 6 0.001488653 0.000631623 0.001859729 11 6 0.001916292 0.001002161 0.001560191 12 1 0.000082724 0.000006045 0.000032202 13 1 -0.000004277 -0.000036594 -0.000043332 14 1 0.000282175 0.000083248 0.000299063 15 16 -0.002454907 -0.000956123 -0.003164982 16 8 -0.003410060 -0.000422008 -0.001148975 17 8 -0.000481178 -0.000911747 -0.000384321 18 1 0.000107822 0.000064376 0.000004748 19 1 0.000153501 0.000076544 0.000222653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410060 RMS 0.000912581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009171809 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.86028 # 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 2.553509 -1.172210 -0.221509 2 6 0 1.474856 -1.395521 0.556848 3 6 0 0.547239 -0.317771 0.927130 4 6 0 0.834178 1.034142 0.397223 5 6 0 2.007872 1.186584 -0.472688 6 6 0 2.826083 0.153469 -0.757103 7 1 0 -1.181325 0.166836 2.115625 8 1 0 3.248500 -1.970287 -0.481634 9 1 0 1.252208 -2.387682 0.949354 10 6 0 -0.549357 -0.591329 1.672827 11 6 0 0.029779 2.091312 0.634279 12 1 0 2.188232 2.183805 -0.875690 13 1 0 3.701084 0.268627 -1.393793 14 1 0 0.175451 3.057922 0.170488 15 16 0 -2.068523 -0.283831 -0.330139 16 8 0 -1.858074 1.116276 -0.482124 17 8 0 -1.792629 -1.404268 -1.151049 18 1 0 -0.825053 2.071737 1.298213 19 1 0 -0.782200 -1.588075 2.021268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348777 0.000000 3 C 2.464662 1.469397 0.000000 4 C 2.864772 2.517778 1.480136 0.000000 5 C 2.434074 2.830426 2.521115 1.468857 0.000000 6 C 1.455535 2.439601 2.872602 2.464902 1.348216 7 H 4.604805 3.453411 2.152974 2.787001 4.232048 8 H 1.089772 2.134154 3.465867 3.953218 3.391912 9 H 2.131121 1.089962 2.186780 3.491200 3.920281 10 C 3.681536 2.447360 1.354039 2.486662 3.782014 11 C 4.213332 3.775215 2.481372 1.349393 2.440648 12 H 3.438636 3.920796 3.492979 2.185291 1.090592 13 H 2.183389 3.395656 3.959455 3.465964 2.134958 14 H 4.868557 4.655199 3.479373 2.140331 2.696915 15 S 4.707887 3.818133 2.902428 3.269829 4.335832 16 O 4.976661 4.300815 3.134967 2.833411 3.866597 17 O 4.450485 3.686930 3.312746 3.904242 4.649354 18 H 4.924168 4.226237 2.780402 2.154399 3.456161 19 H 4.041033 2.697389 2.139677 3.482272 4.658653 6 7 8 9 10 6 C 0.000000 7 H 4.930727 0.000000 8 H 2.182810 5.562050 0.000000 9 H 3.441878 3.715890 2.491410 0.000000 10 C 4.225267 1.081789 4.578968 2.644983 0.000000 11 C 3.675663 2.713810 5.301133 4.653492 2.934373 12 H 2.131474 4.936603 4.305338 5.010531 4.657328 13 H 1.088238 6.013676 2.459594 4.306194 5.311302 14 H 4.040065 3.739355 5.928894 5.605412 4.012406 15 S 4.932616 2.640452 5.580127 4.134072 2.532646 16 O 4.789983 2.847407 5.966906 4.899052 3.045073 17 O 4.890219 3.676033 5.116784 3.827510 3.190748 18 H 4.608131 2.103268 6.008298 4.931849 2.703380 19 H 4.875657 1.802198 4.759953 2.434582 1.081263 11 12 13 14 15 11 C 0.000000 12 H 2.635808 0.000000 13 H 4.573154 2.495007 0.000000 14 H 1.081969 2.431020 4.759962 0.000000 15 S 3.312745 4.950437 5.892787 4.056274 0.000000 16 O 2.400216 4.203226 5.696831 2.886367 1.423969 17 O 4.327545 5.366316 5.747903 5.052815 1.416117 18 H 1.082557 3.717298 5.566329 1.801481 3.121930 19 H 4.015088 5.607398 5.933787 5.091932 2.980737 16 17 18 19 16 O 0.000000 17 O 2.608617 0.000000 18 H 2.269281 4.360928 0.000000 19 H 3.839009 3.334419 3.730799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869271 0.7799815 0.6689734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8558218314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867892744992E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099030 -0.000202271 -0.000346590 2 6 0.000072903 0.000045816 -0.000025707 3 6 0.000559488 0.000325965 0.000485098 4 6 0.000841612 0.000377010 0.000550671 5 6 0.000739725 0.000097257 0.000328514 6 6 0.000194573 -0.000184136 -0.000183861 7 1 0.000088506 0.000054510 0.000061068 8 1 -0.000042313 -0.000030414 -0.000062015 9 1 -0.000012995 0.000004690 -0.000013574 10 6 0.001368291 0.000656278 0.001671186 11 6 0.001757806 0.000886721 0.001409481 12 1 0.000086842 0.000006994 0.000039198 13 1 -0.000002307 -0.000035269 -0.000040022 14 1 0.000250144 0.000070795 0.000262404 15 16 -0.002350090 -0.000951633 -0.002940715 16 8 -0.003232831 -0.000405989 -0.001017561 17 8 -0.000463347 -0.000854534 -0.000396508 18 1 0.000104092 0.000060396 0.000018111 19 1 0.000138932 0.000077815 0.000200822 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232831 RMS 0.000856310 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008101304 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.12605 # 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 2.552627 -1.173817 -0.224046 2 6 0 1.475533 -1.395210 0.556578 3 6 0 0.551090 -0.315464 0.930900 4 6 0 0.840164 1.037252 0.401310 5 6 0 2.013548 1.187304 -0.470237 6 6 0 2.827568 0.152224 -0.758432 7 1 0 -1.174933 0.172708 2.119982 8 1 0 3.244817 -1.973254 -0.487307 9 1 0 1.251057 -2.387316 0.948242 10 6 0 -0.539277 -0.586414 1.684644 11 6 0 0.042669 2.097222 0.644331 12 1 0 2.196047 2.184652 -0.871966 13 1 0 3.701247 0.265534 -1.397319 14 1 0 0.196395 3.067072 0.190266 15 16 0 -2.074924 -0.286406 -0.338004 16 8 0 -1.875627 1.113903 -0.487431 17 8 0 -1.795155 -1.408864 -1.153309 18 1 0 -0.818225 2.075680 1.300109 19 1 0 -0.771243 -1.581645 2.037551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348525 0.000000 3 C 2.465120 1.469885 0.000000 4 C 2.865733 2.518864 1.481172 0.000000 5 C 2.434360 2.830757 2.521959 1.469333 0.000000 6 C 1.455866 2.439632 2.873138 2.465370 1.347989 7 H 4.604595 3.453631 2.152065 2.786016 4.231436 8 H 1.089740 2.134056 3.466373 3.954130 3.391967 9 H 2.130944 1.089984 2.186967 3.492225 3.920635 10 C 3.680762 2.446660 1.352939 2.487186 3.782394 11 C 4.213509 3.775961 2.482270 1.348552 2.440200 12 H 3.438934 3.921134 3.493821 2.185446 1.090594 13 H 2.183491 3.395525 3.960007 3.466470 2.134823 14 H 4.869150 4.656430 3.480790 2.139894 2.696634 15 S 4.713248 3.825633 2.916661 3.285786 4.347978 16 O 4.991239 4.314612 3.153365 2.858541 3.889906 17 O 4.452189 3.690705 3.323300 3.917299 4.659710 18 H 4.923914 4.226257 2.780092 2.153237 3.455760 19 H 4.040947 2.697414 2.139266 3.483180 4.659522 6 7 8 9 10 6 C 0.000000 7 H 4.930081 0.000000 8 H 2.182948 5.562131 0.000000 9 H 3.442003 3.716467 2.491451 0.000000 10 C 4.224908 1.081593 4.578216 2.644018 0.000000 11 C 3.675108 2.713642 5.301238 4.654422 2.936462 12 H 2.131307 4.935907 4.305352 5.010893 4.658010 13 H 1.088270 6.013082 2.459395 4.306124 5.310966 14 H 4.039732 3.739209 5.929322 5.606887 4.015263 15 S 4.939998 2.657530 5.582776 4.138889 2.557209 16 O 4.808151 2.859270 5.979087 4.908752 3.065097 17 O 4.895150 3.687883 5.115018 3.827963 3.210550 18 H 4.607503 2.102554 6.008081 4.931945 2.704149 19 H 4.875989 1.802087 4.759937 2.434214 1.081128 11 12 13 14 15 11 C 0.000000 12 H 2.635116 0.000000 13 H 4.572593 2.494922 0.000000 14 H 1.081858 2.430146 4.759520 0.000000 15 S 3.336295 4.963107 5.898385 4.084577 0.000000 16 O 2.434679 4.227635 5.713944 2.927015 1.422291 17 O 4.347614 5.377937 5.750965 5.079908 1.415241 18 H 1.082427 3.716937 5.565823 1.801128 3.137221 19 H 4.017160 5.608484 5.934103 5.095033 3.003413 16 17 18 19 16 O 0.000000 17 O 2.610407 0.000000 18 H 2.288758 4.372151 0.000000 19 H 3.855020 3.355569 3.731228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789296 0.7757484 0.6661406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4460825482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909557665011E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.79D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113215 -0.000197651 -0.000353224 2 6 0.000068455 0.000057808 -0.000019803 3 6 0.000557091 0.000329634 0.000470037 4 6 0.000833262 0.000358495 0.000535627 5 6 0.000749618 0.000096900 0.000351241 6 6 0.000201644 -0.000176174 -0.000163267 7 1 0.000085643 0.000058063 0.000061082 8 1 -0.000045579 -0.000029920 -0.000063296 9 1 -0.000013515 0.000006304 -0.000012177 10 6 0.001238368 0.000660071 0.001478175 11 6 0.001596457 0.000781200 0.001250783 12 1 0.000089385 0.000007482 0.000044757 13 1 -0.000000155 -0.000033436 -0.000035815 14 1 0.000219278 0.000060376 0.000225481 15 16 -0.002221419 -0.000936396 -0.002677267 16 8 -0.003028852 -0.000394492 -0.000890671 17 8 -0.000438529 -0.000781096 -0.000405830 18 1 0.000099176 0.000056346 0.000026991 19 1 0.000122887 0.000076485 0.000177175 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028852 RMS 0.000793367 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007248788 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.39182 # 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 2.551590 -1.175495 -0.226843 2 6 0 1.476192 -1.394786 0.556341 3 6 0 0.555269 -0.312915 0.934809 4 6 0 0.846606 1.040418 0.405596 5 6 0 2.019718 1.188107 -0.467400 6 6 0 2.829253 0.150904 -0.759698 7 1 0 -1.168054 0.179074 2.124668 8 1 0 3.240620 -1.976474 -0.493559 9 1 0 1.249759 -2.386808 0.947144 10 6 0 -0.529446 -0.581097 1.695960 11 6 0 0.055320 2.102904 0.653969 12 1 0 2.204719 2.185659 -0.867471 13 1 0 3.701642 0.262346 -1.400724 14 1 0 0.216364 3.075538 0.208732 15 16 0 -2.081478 -0.289180 -0.345725 16 8 0 -1.893432 1.111448 -0.492465 17 8 0 -1.797738 -1.413389 -1.155815 18 1 0 -0.810786 2.079782 1.302618 19 1 0 -0.760780 -1.574830 2.053093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348313 0.000000 3 C 2.465517 1.470300 0.000000 4 C 2.866569 2.519786 1.482044 0.000000 5 C 2.434619 2.831043 2.522670 1.469736 0.000000 6 C 1.456148 2.439650 2.873583 2.465772 1.347803 7 H 4.604368 3.453798 2.151200 2.784955 4.230703 8 H 1.089710 2.133977 3.466810 3.954923 3.392028 9 H 2.130795 1.090002 2.187121 3.493091 3.920942 10 C 3.680117 2.446100 1.351991 2.487543 3.782651 11 C 4.213679 3.776539 2.482942 1.347850 2.439914 12 H 3.439197 3.921426 3.494534 2.185577 1.090593 13 H 2.183576 3.395411 3.960467 3.466903 2.134712 14 H 4.869732 4.657446 3.481904 2.139550 2.696597 15 S 4.718581 3.833158 2.931342 3.302422 4.360847 16 O 5.005885 4.328460 3.172075 2.884332 3.913982 17 O 4.453789 3.694650 3.334426 3.930869 4.670618 18 H 4.923581 4.226088 2.779638 2.152179 3.455402 19 H 4.040961 2.697540 2.138919 3.483886 4.660244 6 7 8 9 10 6 C 0.000000 7 H 4.929383 0.000000 8 H 2.183069 5.562185 0.000000 9 H 3.442106 3.717006 2.491491 0.000000 10 C 4.224564 1.081420 4.577605 2.643272 0.000000 11 C 3.674705 2.713065 5.301347 4.655121 2.937952 12 H 2.131169 4.935065 4.305374 5.011210 4.658516 13 H 1.088300 6.012425 2.459227 4.306069 5.310645 14 H 4.039620 3.738573 5.929769 5.608064 4.017345 15 S 4.947760 2.675153 5.585118 4.143512 2.581181 16 O 4.826781 2.871390 5.991140 4.918325 3.084538 17 O 4.900303 3.700541 5.112798 3.828474 3.230154 18 H 4.606908 2.101451 6.007775 4.931798 2.704468 19 H 4.876298 1.801992 4.760037 2.434070 1.081002 11 12 13 14 15 11 C 0.000000 12 H 2.634681 0.000000 13 H 4.572208 2.494849 0.000000 14 H 1.081752 2.429744 4.759366 0.000000 15 S 3.359666 4.976799 5.904378 4.112034 0.000000 16 O 2.468792 4.253164 5.731559 2.966575 1.420793 17 O 4.367317 5.390357 5.754237 5.105787 1.414426 18 H 1.082321 3.716687 5.565352 1.800876 3.153359 19 H 4.018619 5.609381 5.934414 5.097294 3.025139 16 17 18 19 16 O 0.000000 17 O 2.612277 0.000000 18 H 2.309138 4.384086 0.000000 19 H 3.870253 3.376157 3.731207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712239 0.7714635 0.6632379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0383334138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947870190117E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 -0.000123395 -0.000189812 -0.000351079 2 6 0.000061362 0.000066086 -0.000017258 3 6 0.000544104 0.000326682 0.000446826 4 6 0.000812810 0.000338180 0.000512355 5 6 0.000748741 0.000095032 0.000364995 6 6 0.000206716 -0.000165367 -0.000139249 7 1 0.000081516 0.000059460 0.000059526 8 1 -0.000047745 -0.000028579 -0.000062952 9 1 -0.000014039 0.000007507 -0.000011208 10 6 0.001108121 0.000647170 0.001291751 11 6 0.001441801 0.000689039 0.001093980 12 1 0.000090467 0.000007441 0.000048814 13 1 0.000002090 -0.000031286 -0.000031063 14 1 0.000191297 0.000051920 0.000190775 15 16 -0.002080795 -0.000913605 -0.002396173 16 8 -0.002814015 -0.000386315 -0.000773092 17 8 -0.000409326 -0.000699380 -0.000412488 18 1 0.000093502 0.000052611 0.000031932 19 1 0.000106789 0.000073217 0.000153607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814015 RMS 0.000728393 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006577718 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.65759 # 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 2.550404 -1.177234 -0.229869 2 6 0 1.476810 -1.394260 0.556107 3 6 0 0.559732 -0.310141 0.938822 4 6 0 0.853475 1.043652 0.410051 5 6 0 2.026386 1.188990 -0.464186 6 6 0 2.831158 0.149525 -0.760864 7 1 0 -1.160762 0.185873 2.129621 8 1 0 3.235940 -1.979918 -0.500327 9 1 0 1.248280 -2.386172 0.946012 10 6 0 -0.519880 -0.575439 1.706753 11 6 0 0.067780 2.108422 0.663148 12 1 0 2.214256 2.186815 -0.862224 13 1 0 3.702315 0.259075 -1.403935 14 1 0 0.235471 3.083422 0.225852 15 16 0 -2.088180 -0.292163 -0.353236 16 8 0 -1.911486 1.108866 -0.497237 17 8 0 -1.800364 -1.417789 -1.158591 18 1 0 -0.802820 2.084078 1.305565 19 1 0 -0.750875 -1.567714 2.067782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465860 1.470652 0.000000 4 C 2.867299 2.520574 1.482780 0.000000 5 C 2.434855 2.831292 2.523271 1.470080 0.000000 6 C 1.456389 2.439660 2.873952 2.466117 1.347650 7 H 4.604130 3.453919 2.150380 2.783856 4.229893 8 H 1.089682 2.133913 3.467188 3.955616 3.392094 9 H 2.130669 1.090019 2.187249 3.493826 3.921210 10 C 3.679580 2.445655 1.351172 2.487769 3.782811 11 C 4.213839 3.776983 2.483436 1.347260 2.439749 12 H 3.439433 3.921682 3.495140 2.185688 1.090589 13 H 2.183647 3.395313 3.960851 3.467275 2.134620 14 H 4.870297 4.658286 3.482777 2.139280 2.696740 15 S 4.723880 3.840661 2.946384 3.319690 4.374446 16 O 5.020579 4.342318 3.191044 2.910744 3.938826 17 O 4.455286 3.698731 3.346054 3.944894 4.682041 18 H 4.923193 4.225782 2.779088 2.151219 3.455085 19 H 4.041054 2.697745 2.138629 3.484429 4.660843 6 7 8 9 10 6 C 0.000000 7 H 4.928656 0.000000 8 H 2.183176 5.562218 0.000000 9 H 3.442192 3.717504 2.491531 0.000000 10 C 4.224235 1.081269 4.577111 2.642702 0.000000 11 C 3.674417 2.712204 5.301456 4.655638 2.938974 12 H 2.131054 4.934131 4.305401 5.011491 4.658883 13 H 1.088327 6.011730 2.459086 4.306027 5.310341 14 H 4.039672 3.737592 5.930225 5.608999 4.018817 15 S 4.955919 2.693177 5.587165 4.147878 2.604489 16 O 4.845875 2.883728 6.003048 4.927716 3.103389 17 O 4.905676 3.713915 5.110152 3.829014 3.249521 18 H 4.606346 2.100089 6.007403 4.931473 2.704448 19 H 4.876588 1.801916 4.760230 2.434104 1.080884 11 12 13 14 15 11 C 0.000000 12 H 2.634438 0.000000 13 H 4.571953 2.494785 0.000000 14 H 1.081653 2.429692 4.759427 0.000000 15 S 3.382899 4.991528 5.910809 4.138752 0.000000 16 O 2.502618 4.279829 5.749696 3.005187 1.419450 17 O 4.386668 5.403534 5.757738 5.130517 1.413672 18 H 1.082237 3.716532 5.564914 1.800699 3.170219 19 H 4.019598 5.610118 5.934718 5.098887 3.045774 16 17 18 19 16 O 0.000000 17 O 2.614139 0.000000 18 H 2.330294 4.396615 0.000000 19 H 3.884639 3.396083 3.730852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638270 0.7671368 0.6602657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6331174453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982865879433E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129016 -0.000179395 -0.000341075 2 6 0.000051836 0.000071190 -0.000018466 3 6 0.000522123 0.000318480 0.000416709 4 6 0.000782781 0.000317138 0.000482583 5 6 0.000738924 0.000091612 0.000370513 6 6 0.000210581 -0.000152794 -0.000112948 7 1 0.000076579 0.000059159 0.000056908 8 1 -0.000048784 -0.000026567 -0.000061118 9 1 -0.000014660 0.000008356 -0.000010781 10 6 0.000983485 0.000622205 0.001118425 11 6 0.001298906 0.000610663 0.000945767 12 1 0.000090233 0.000006879 0.000051405 13 1 0.000004389 -0.000028972 -0.000026018 14 1 0.000166907 0.000045107 0.000159681 15 16 -0.001936254 -0.000885392 -0.002113908 16 8 -0.002599168 -0.000379994 -0.000666575 17 8 -0.000377909 -0.000615709 -0.000416228 18 1 0.000087478 0.000049333 0.000033756 19 1 0.000091569 0.000068704 0.000131370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599168 RMS 0.000664506 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006077613 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.92337 # 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 2.549087 -1.179022 -0.233080 2 6 0 1.477361 -1.393641 0.555839 3 6 0 0.564425 -0.307161 0.942889 4 6 0 0.860732 1.046958 0.414633 5 6 0 2.033550 1.189946 -0.460614 6 6 0 2.833308 0.148101 -0.761887 7 1 0 -1.153125 0.193045 2.134790 8 1 0 3.230823 -1.983554 -0.507520 9 1 0 1.246576 -2.385426 0.944780 10 6 0 -0.510594 -0.569497 1.717006 11 6 0 0.080097 2.113833 0.671838 12 1 0 2.224647 2.188103 -0.856264 13 1 0 3.703320 0.255739 -1.406870 14 1 0 0.253857 3.090826 0.241644 15 16 0 -2.095024 -0.295360 -0.360478 16 8 0 -1.929782 1.106126 -0.501749 17 8 0 -1.803020 -1.422019 -1.161655 18 1 0 -0.794401 2.088607 1.308789 19 1 0 -0.741566 -1.560372 2.081547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470952 0.000000 4 C 2.867937 2.521248 1.483405 0.000000 5 C 2.435069 2.831509 2.523782 1.470375 0.000000 6 C 1.456597 2.439665 2.874257 2.466414 1.347524 7 H 4.603884 3.454000 2.149608 2.782756 4.229046 8 H 1.089657 2.133860 3.467515 3.956223 3.392163 9 H 2.130562 1.090034 2.187354 3.494451 3.921447 10 C 3.679131 2.445299 1.350461 2.487898 3.782900 11 C 4.213987 3.777324 2.483798 1.346762 2.439670 12 H 3.439644 3.921907 3.495658 2.185784 1.090584 13 H 2.183708 3.395229 3.961172 3.467594 2.134544 14 H 4.870836 4.658983 3.483462 2.139070 2.697001 15 S 4.729149 3.848089 2.961684 3.337530 4.388768 16 O 5.035311 4.356140 3.210207 2.937725 3.964432 17 O 4.456695 3.702903 3.358097 3.959307 4.693942 18 H 4.922771 4.225386 2.778488 2.150352 3.454806 19 H 4.041203 2.698003 2.138386 3.484843 4.661341 6 7 8 9 10 6 C 0.000000 7 H 4.927921 0.000000 8 H 2.183271 5.562229 0.000000 9 H 3.442265 3.717956 2.491569 0.000000 10 C 4.223925 1.081138 4.576710 2.642268 0.000000 11 C 3.674213 2.711180 5.301560 4.656018 2.939652 12 H 2.130958 4.933153 4.305430 5.011740 4.659143 13 H 1.088352 6.011019 2.458967 4.305996 5.310056 14 H 4.039836 3.736407 5.930675 5.609744 4.019831 15 S 4.964498 2.711471 5.588942 4.151911 2.627072 16 O 4.865441 2.896249 6.014816 4.936865 3.121647 17 O 4.911276 3.727915 5.107132 3.829525 3.268616 18 H 4.605816 2.098599 6.006988 4.931030 2.704201 19 H 4.876856 1.801857 4.760486 2.434268 1.080774 11 12 13 14 15 11 C 0.000000 12 H 2.634332 0.000000 13 H 4.571792 2.494729 0.000000 14 H 1.081561 2.429882 4.759634 0.000000 15 S 3.406030 5.007289 5.917723 4.164859 0.000000 16 O 2.536217 4.307626 5.768383 3.043016 1.418247 17 O 4.405687 5.417412 5.761492 5.154199 1.412980 18 H 1.082170 3.716451 5.564504 1.800579 3.187690 19 H 4.020224 5.610723 5.935009 5.099976 3.065223 16 17 18 19 16 O 0.000000 17 O 2.615925 0.000000 18 H 2.352107 4.409637 0.000000 19 H 3.898140 3.415287 3.730281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567550 0.7627784 0.6572244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2309469310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101469349678E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-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 -0.000129979 -0.000167044 -0.000324542 2 6 0.000040181 0.000073674 -0.000023281 3 6 0.000493103 0.000306339 0.000381243 4 6 0.000745669 0.000296075 0.000448005 5 6 0.000721837 0.000086805 0.000368724 6 6 0.000213911 -0.000139366 -0.000085346 7 1 0.000071262 0.000057623 0.000053617 8 1 -0.000048743 -0.000024084 -0.000058044 9 1 -0.000015437 0.000008916 -0.000010932 10 6 0.000867902 0.000589587 0.000961468 11 6 0.001169869 0.000544708 0.000810259 12 1 0.000088847 0.000005862 0.000052636 13 1 0.000006723 -0.000026614 -0.000020872 14 1 0.000146137 0.000039568 0.000132779 15 16 -0.001792985 -0.000853176 -0.001842562 16 8 -0.002391415 -0.000374287 -0.000571103 17 8 -0.000346062 -0.000534639 -0.000416573 18 1 0.000081425 0.000046489 0.000033351 19 1 0.000077754 0.000063564 0.000111174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391415 RMS 0.000603693 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005747007 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 3.18914 # 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 2.547662 -1.180843 -0.236425 2 6 0 1.477811 -1.392941 0.555490 3 6 0 0.569291 -0.303995 0.946947 4 6 0 0.868336 1.050338 0.419292 5 6 0 2.041197 1.190967 -0.456708 6 6 0 2.835734 0.146646 -0.762720 7 1 0 -1.145200 0.200537 2.140127 8 1 0 3.225338 -1.987341 -0.515029 9 1 0 1.244592 -2.384586 0.943368 10 6 0 -0.501596 -0.563318 1.726709 11 6 0 0.092318 2.119190 0.680021 12 1 0 2.235866 2.189496 -0.849650 13 1 0 3.704720 0.252354 -1.409443 14 1 0 0.271672 3.097847 0.256166 15 16 0 -2.101999 -0.298774 -0.367401 16 8 0 -1.948315 1.103203 -0.506001 17 8 0 -1.805694 -1.426048 -1.165018 18 1 0 -0.785590 2.093405 1.312151 19 1 0 -0.732865 -1.552865 2.094355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466412 1.471207 0.000000 4 C 2.868497 2.521829 1.483936 0.000000 5 C 2.435265 2.831700 2.524216 1.470631 0.000000 6 C 1.456777 2.439663 2.874510 2.466671 1.347419 7 H 4.603634 3.454046 2.148886 2.781683 4.228195 8 H 1.089634 2.133817 3.467797 3.956755 3.392231 9 H 2.130470 1.090047 2.187443 3.494986 3.921654 10 C 3.678751 2.445011 1.349842 2.487958 3.782938 11 C 4.214121 3.777587 2.484065 1.346339 2.439648 12 H 3.439833 3.922106 3.496102 2.185871 1.090578 13 H 2.183760 3.395155 3.961441 3.467870 2.134480 14 H 4.871342 4.659564 3.484004 2.138904 2.697333 15 S 4.734401 3.855382 2.977134 3.355873 4.403791 16 O 5.050084 4.369878 3.229490 2.965213 3.990782 17 O 4.458040 3.707108 3.370453 3.974036 4.706277 18 H 4.922333 4.224941 2.777877 2.149571 3.454559 19 H 4.041386 2.698291 2.138184 3.485161 4.661755 6 7 8 9 10 6 C 0.000000 7 H 4.927196 0.000000 8 H 2.183356 5.562218 0.000000 9 H 3.442326 3.718360 2.491603 0.000000 10 C 4.223633 1.081025 4.576382 2.641934 0.000000 11 C 3.674067 2.710090 5.301656 4.656296 2.940091 12 H 2.130877 4.932173 4.305461 5.011962 4.659324 13 H 1.088376 6.010313 2.458865 4.305974 5.309789 14 H 4.040066 3.735136 5.931107 5.610338 4.020518 15 S 4.973518 2.729923 5.590489 4.155526 2.648881 16 O 4.885492 2.908916 6.026461 4.945705 3.139312 17 O 4.917119 3.742461 5.103805 3.829926 3.287409 18 H 4.605317 2.097096 6.006548 4.930522 2.703828 19 H 4.877101 1.801815 4.760780 2.434515 1.080673 11 12 13 14 15 11 C 0.000000 12 H 2.634318 0.000000 13 H 4.571694 2.494678 0.000000 14 H 1.081476 2.430224 4.759927 0.000000 15 S 3.429092 5.024055 5.925165 4.190488 0.000000 16 O 2.569642 4.336531 5.787655 3.080235 1.417169 17 O 4.424401 5.431926 5.765539 5.176953 1.412350 18 H 1.082116 3.716424 5.564119 1.800502 3.205675 19 H 4.020604 5.611220 5.935283 5.100701 3.083426 16 17 18 19 16 O 0.000000 17 O 2.617585 0.000000 18 H 2.374469 4.423067 0.000000 19 H 3.910737 3.433738 3.729599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500242 0.7583977 0.6541153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8323365566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104356540975E-01 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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126656 -0.000153406 -0.000303105 2 6 0.000026927 0.000074048 -0.000031102 3 6 0.000459106 0.000291468 0.000342209 4 6 0.000703823 0.000275424 0.000410262 5 6 0.000699012 0.000080946 0.000360793 6 6 0.000217129 -0.000125839 -0.000057365 7 1 0.000065891 0.000055269 0.000049938 8 1 -0.000047720 -0.000021328 -0.000054029 9 1 -0.000016370 0.000009261 -0.000011611 10 6 0.000763063 0.000553004 0.000821920 11 6 0.001054873 0.000489090 0.000689478 12 1 0.000086495 0.000004497 0.000052693 13 1 0.000009085 -0.000024303 -0.000015758 14 1 0.000128660 0.000034977 0.000110080 15 16 -0.001654226 -0.000817874 -0.001590289 16 8 -0.002195058 -0.000368268 -0.000485809 17 8 -0.000315134 -0.000459222 -0.000413123 18 1 0.000075547 0.000043966 0.000031505 19 1 0.000065552 0.000058289 0.000093313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195058 RMS 0.000547096 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005577504 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 3.45491 # 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 2.546163 -1.182681 -0.239851 2 6 0 1.478127 -1.392169 0.555010 3 6 0 0.574269 -0.300664 0.950931 4 6 0 0.876242 1.053788 0.423974 5 6 0 2.049310 1.192039 -0.452503 6 6 0 2.838467 0.145173 -0.763316 7 1 0 -1.137035 0.208308 2.145589 8 1 0 3.219562 -1.991240 -0.522735 9 1 0 1.242264 -2.383674 0.941684 10 6 0 -0.492892 -0.556940 1.735857 11 6 0 0.104480 2.124533 0.687692 12 1 0 2.247870 2.190966 -0.842455 13 1 0 3.706579 0.248938 -1.411562 14 1 0 0.289054 3.104569 0.269505 15 16 0 -2.109094 -0.302405 -0.373971 16 8 0 -1.967077 1.100081 -0.509980 17 8 0 -1.808379 -1.429852 -1.168678 18 1 0 -0.776435 2.098495 1.315540 19 1 0 -0.724771 -1.545237 2.106200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466634 1.471427 0.000000 4 C 2.868989 2.522329 1.484390 0.000000 5 C 2.435442 2.831866 2.524587 1.470855 0.000000 6 C 1.456933 2.439658 2.874719 2.466894 1.347331 7 H 4.603382 3.454062 2.148214 2.780662 4.227364 8 H 1.089613 2.133780 3.468042 3.957222 3.392298 9 H 2.130390 1.090059 2.187517 3.495446 3.921837 10 C 3.678427 2.444775 1.349302 2.487973 3.782940 11 C 4.214240 3.777791 2.484266 1.345978 2.439663 12 H 3.440001 3.922279 3.496483 2.185950 1.090571 13 H 2.183806 3.395091 3.961667 3.468110 2.134426 14 H 4.871806 4.660050 3.484437 2.138773 2.697697 15 S 4.739651 3.862479 2.992625 3.374641 4.419485 16 O 5.064909 4.383485 3.248813 2.993137 4.017850 17 O 4.459355 3.711285 3.383019 3.989009 4.719002 18 H 4.921892 4.224476 2.777284 2.148870 3.454342 19 H 4.041585 2.698588 2.138015 3.485406 4.662099 6 7 8 9 10 6 C 0.000000 7 H 4.926493 0.000000 8 H 2.183432 5.562186 0.000000 9 H 3.442377 3.718713 2.491633 0.000000 10 C 4.223361 1.080928 4.576108 2.641673 0.000000 11 C 3.673959 2.709010 5.301741 4.656500 2.940373 12 H 2.130806 4.931219 4.305492 5.012158 4.659448 13 H 1.088398 6.009624 2.458780 4.305957 5.309543 14 H 4.040328 3.733865 5.931509 5.610815 4.020979 15 S 4.982999 2.748437 5.591857 4.158633 2.669882 16 O 4.906045 2.921690 6.038017 4.954165 3.156378 17 O 4.923230 3.757478 5.100254 3.830121 3.305874 18 H 4.604848 2.095667 6.006096 4.929985 2.703405 19 H 4.877322 1.801786 4.761090 2.434810 1.080580 11 12 13 14 15 11 C 0.000000 12 H 2.634366 0.000000 13 H 4.571635 2.494632 0.000000 14 H 1.081397 2.430655 4.760262 0.000000 15 S 3.452110 5.041777 5.933180 4.215762 0.000000 16 O 2.602934 4.366503 5.807553 3.117001 1.416205 17 O 4.442835 5.447008 5.769930 5.198900 1.411781 18 H 1.082073 3.716438 5.563755 1.800456 3.224089 19 H 4.020824 5.611628 5.935535 5.101175 3.100359 16 17 18 19 16 O 0.000000 17 O 2.619090 0.000000 18 H 2.397286 4.436832 0.000000 19 H 3.922426 3.451426 3.728886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436513 0.7540042 0.6509403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4378171823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106972365587E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-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 -0.000119689 -0.000139092 -0.000278459 2 6 0.000012705 0.000072819 -0.000041033 3 6 0.000422209 0.000274849 0.000301453 4 6 0.000659293 0.000255467 0.000370984 5 6 0.000671873 0.000074437 0.000348044 6 6 0.000220392 -0.000112821 -0.000029870 7 1 0.000060684 0.000052425 0.000046067 8 1 -0.000045874 -0.000018484 -0.000049427 9 1 -0.000017408 0.000009478 -0.000012710 10 6 0.000669402 0.000515181 0.000699406 11 6 0.000952979 0.000441697 0.000583813 12 1 0.000083371 0.000002917 0.000051782 13 1 0.000011422 -0.000022111 -0.000010814 14 1 0.000113987 0.000031075 0.000091264 15 16 -0.001521923 -0.000780191 -0.001361896 16 8 -0.002012314 -0.000361418 -0.000409581 17 8 -0.000286067 -0.000391084 -0.000405693 18 1 0.000069974 0.000041647 0.000028841 19 1 0.000054984 0.000053209 0.000077829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012314 RMS 0.000495250 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005558940 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 3.72068 # 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 2.544625 -1.184520 -0.243301 2 6 0 1.478274 -1.391338 0.554350 3 6 0 0.579301 -0.297190 0.954772 4 6 0 0.884403 1.057302 0.428621 5 6 0 2.057865 1.193150 -0.448036 6 6 0 2.841541 0.143696 -0.763626 7 1 0 -1.128672 0.216326 2.151133 8 1 0 3.213579 -1.995212 -0.530517 9 1 0 1.239532 -2.382707 0.939636 10 6 0 -0.484485 -0.550393 1.744449 11 6 0 0.116613 2.129889 0.694857 12 1 0 2.260606 2.192483 -0.834760 13 1 0 3.708964 0.245507 -1.413137 14 1 0 0.306124 3.111062 0.281759 15 16 0 -2.116294 -0.306246 -0.380162 16 8 0 -1.986060 1.096754 -0.513667 17 8 0 -1.811068 -1.433420 -1.172625 18 1 0 -0.766981 2.103888 1.318870 19 1 0 -0.717274 -1.537516 2.117095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466826 1.471615 0.000000 4 C 2.869422 2.522763 1.484780 0.000000 5 C 2.435603 2.832010 2.524902 1.471052 0.000000 6 C 1.457070 2.439649 2.874891 2.467087 1.347256 7 H 4.603129 3.454052 2.147592 2.779705 4.226568 8 H 1.089594 2.133749 3.468254 3.957632 3.392363 9 H 2.130319 1.090071 2.187582 3.495843 3.921996 10 C 3.678148 2.444575 1.348830 2.487959 3.782918 11 C 4.214343 3.777950 2.484421 1.345669 2.439702 12 H 3.440151 3.922429 3.496810 2.186024 1.090563 13 H 2.183845 3.395033 3.961856 3.468318 2.134379 14 H 4.872227 4.660456 3.484789 2.138669 2.698070 15 S 4.744919 3.869323 3.008050 3.393756 4.435809 16 O 5.079804 4.396917 3.268099 3.021427 4.045606 17 O 4.460679 3.715372 3.395689 4.004154 4.732076 18 H 4.921456 4.224011 2.776728 2.148244 3.454150 19 H 4.041789 2.698883 2.137875 3.485598 4.662384 6 7 8 9 10 6 C 0.000000 7 H 4.925818 0.000000 8 H 2.183502 5.562131 0.000000 9 H 3.442418 3.719017 2.491659 0.000000 10 C 4.223108 1.080846 4.575877 2.641464 0.000000 11 C 3.673876 2.707987 5.301811 4.656649 2.940556 12 H 2.130745 4.930310 4.305521 5.012328 4.659529 13 H 1.088418 6.008960 2.458709 4.305943 5.309315 14 H 4.040598 3.732653 5.931873 5.611198 4.021291 15 S 4.992957 2.766936 5.593099 4.161144 2.690053 16 O 4.927122 2.934523 6.049528 4.962175 3.172840 17 O 4.929639 3.772890 5.096567 3.830007 3.323986 18 H 4.604408 2.094366 6.005640 4.929446 2.702985 19 H 4.877518 1.801769 4.761401 2.435127 1.080494 11 12 13 14 15 11 C 0.000000 12 H 2.634455 0.000000 13 H 4.571600 2.494590 0.000000 14 H 1.081326 2.431131 4.760609 0.000000 15 S 3.475096 5.060392 5.941810 4.240784 0.000000 16 O 2.636120 4.397487 5.828119 3.153450 1.415343 17 O 4.461011 5.462587 5.774721 5.220158 1.411269 18 H 1.082038 3.716484 5.563410 1.800432 3.242854 19 H 4.020943 5.611961 5.935764 5.101478 3.116019 16 17 18 19 16 O 0.000000 17 O 2.620425 0.000000 18 H 2.420468 4.450867 0.000000 19 H 3.933205 3.468354 3.728197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376520 0.7496065 0.6477018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0479332161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109341747320E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-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 -0.000109955 -0.000124644 -0.000252253 2 6 -0.000001702 0.000070453 -0.000052015 3 6 0.000384233 0.000257334 0.000260686 4 6 0.000613804 0.000236366 0.000331634 5 6 0.000641712 0.000067688 0.000331909 6 6 0.000223575 -0.000100761 -0.000003694 7 1 0.000055778 0.000049319 0.000042138 8 1 -0.000043388 -0.000015693 -0.000044551 9 1 -0.000018469 0.000009643 -0.000014090 10 6 0.000586582 0.000477897 0.000592758 11 6 0.000862727 0.000400666 0.000492521 12 1 0.000079675 0.000001249 0.000050153 13 1 0.000013667 -0.000020089 -0.000006149 14 1 0.000101613 0.000027678 0.000075829 15 16 -0.001397229 -0.000740621 -0.001159413 16 8 -0.001843906 -0.000353508 -0.000341358 17 8 -0.000259401 -0.000330912 -0.000394461 18 1 0.000064741 0.000039431 0.000025782 19 1 0.000045943 0.000048502 0.000064574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843906 RMS 0.000448264 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005670770 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 3.98646 # 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 2.543085 -1.186344 -0.246726 2 6 0 1.478226 -1.390457 0.553465 3 6 0 0.584337 -0.293591 0.958410 4 6 0 0.892776 1.060872 0.433183 5 6 0 2.066836 1.194287 -0.443341 6 6 0 2.844986 0.142223 -0.763608 7 1 0 -1.120145 0.224568 2.156717 8 1 0 3.207473 -1.999220 -0.538268 9 1 0 1.236341 -2.381701 0.937138 10 6 0 -0.476375 -0.543700 1.752487 11 6 0 0.128738 2.135277 0.701524 12 1 0 2.274016 2.194020 -0.826643 13 1 0 3.711936 0.242077 -1.414087 14 1 0 0.322979 3.117380 0.293030 15 16 0 -2.123584 -0.310288 -0.385963 16 8 0 -2.005253 1.093221 -0.517039 17 8 0 -1.813760 -1.436749 -1.176840 18 1 0 -0.757266 2.109578 1.322074 19 1 0 -0.710357 -1.529723 2.127065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869803 2.523139 1.485115 0.000000 5 C 2.435749 2.832134 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875033 2.467255 1.347192 7 H 4.602875 3.454020 2.147019 2.778817 4.225815 8 H 1.089576 2.133722 3.468437 3.957992 3.392425 9 H 2.130256 1.090082 2.187639 3.496186 3.922134 10 C 3.677904 2.444405 1.348415 2.487928 3.782880 11 C 4.214429 3.778073 2.484545 1.345403 2.439755 12 H 3.440285 3.922557 3.497090 2.186094 1.090555 13 H 2.183880 3.394980 3.962014 3.468501 2.134340 14 H 4.872601 4.660796 3.485077 2.138583 2.698438 15 S 4.750228 3.875865 3.023319 3.413138 4.452714 16 O 5.094788 4.410132 3.287275 3.050007 4.074010 17 O 4.462052 3.719310 3.408368 4.019406 4.745460 18 H 4.921031 4.223556 2.776216 2.147685 3.453984 19 H 4.041989 2.699168 2.137758 3.485750 4.662619 6 7 8 9 10 6 C 0.000000 7 H 4.925175 0.000000 8 H 2.183565 5.562055 0.000000 9 H 3.442451 3.719279 2.491681 0.000000 10 C 4.222874 1.080776 4.575678 2.641295 0.000000 11 C 3.673810 2.707047 5.301864 4.656757 2.940680 12 H 2.130692 4.929453 4.305550 5.012476 4.659578 13 H 1.088438 6.008324 2.458649 4.305931 5.309104 14 H 4.040861 3.731528 5.932197 5.611506 4.021503 15 S 5.003406 2.785352 5.594270 4.162986 2.709382 16 O 4.948739 2.947363 6.061036 4.969673 3.188687 17 O 4.936378 3.788625 5.092831 3.829484 3.341720 18 H 4.603996 2.093221 6.005185 4.928918 2.702598 19 H 4.877690 1.801760 4.761703 2.435452 1.080416 11 12 13 14 15 11 C 0.000000 12 H 2.634571 0.000000 13 H 4.571578 2.494552 0.000000 14 H 1.081260 2.431626 4.760950 0.000000 15 S 3.498052 5.079827 5.951088 4.265631 0.000000 16 O 2.669212 4.429419 5.849393 3.189686 1.414574 17 O 4.478941 5.478597 5.779970 5.240826 1.410813 18 H 1.082010 3.716556 5.563085 1.800424 3.261896 19 H 4.021004 5.612230 5.935967 5.101670 3.130423 16 17 18 19 16 O 0.000000 17 O 2.621594 0.000000 18 H 2.443929 4.465107 0.000000 19 H 3.943080 3.484527 3.727562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320410 0.7452125 0.6444031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6632314048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000040 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111488900897E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098407 -0.000110512 -0.000225884 2 6 -0.000015513 0.000067375 -0.000063045 3 6 0.000346677 0.000239562 0.000221360 4 6 0.000568708 0.000218246 0.000293463 5 6 0.000609709 0.000061042 0.000313773 6 6 0.000226367 -0.000089943 0.000020439 7 1 0.000051230 0.000046093 0.000038238 8 1 -0.000040464 -0.000013057 -0.000039680 9 1 -0.000019438 0.000009834 -0.000015590 10 6 0.000513814 0.000442128 0.000500425 11 6 0.000782476 0.000364539 0.000414159 12 1 0.000075603 -0.000000399 0.000048049 13 1 0.000015730 -0.000018268 -0.000001856 14 1 0.000091074 0.000024659 0.000063223 15 16 -0.001280769 -0.000699699 -0.000982847 16 8 -0.001689525 -0.000344522 -0.000280284 17 8 -0.000235381 -0.000278574 -0.000379833 18 1 0.000059840 0.000037250 0.000022571 19 1 0.000038268 0.000044246 0.000053319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689525 RMS 0.000405969 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005891375 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 4.25223 # 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 2.541577 -1.188141 -0.250082 2 6 0 1.477961 -1.389533 0.552320 3 6 0 0.589333 -0.289888 0.961792 4 6 0 0.901322 1.064487 0.437615 5 6 0 2.076197 1.195439 -0.438452 6 6 0 2.848828 0.140764 -0.763228 7 1 0 -1.111487 0.233011 2.162299 8 1 0 3.201320 -2.003233 -0.545895 9 1 0 1.232650 -2.380668 0.934123 10 6 0 -0.468563 -0.536879 1.759971 11 6 0 0.140862 2.140703 0.707702 12 1 0 2.288042 2.195551 -0.818173 13 1 0 3.715545 0.238658 -1.414346 14 1 0 0.339688 3.123562 0.303411 15 16 0 -2.130950 -0.314515 -0.391374 16 8 0 -2.024643 1.089485 -0.520070 17 8 0 -1.816454 -1.439843 -1.181295 18 1 0 -0.747335 2.115549 1.325090 19 1 0 -0.704002 -1.521870 2.136142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467135 1.471919 0.000000 4 C 2.870139 2.523466 1.485405 0.000000 5 C 2.435881 2.832242 2.525400 1.471385 0.000000 6 C 1.457296 2.439621 2.875148 2.467401 1.347137 7 H 4.602623 3.453972 2.146492 2.778001 4.225104 8 H 1.089560 2.133698 3.468595 3.958306 3.392485 9 H 2.130201 1.090092 2.187689 3.496483 3.922254 10 C 3.677690 2.444257 1.348050 2.487887 3.782829 11 C 4.214498 3.778167 2.484645 1.345172 2.439818 12 H 3.440404 3.922666 3.497327 2.186162 1.090546 13 H 2.183911 3.394932 3.962145 3.468660 2.134306 14 H 4.872931 4.661078 3.485316 2.138513 2.698793 15 S 4.755596 3.882069 3.038355 3.432716 4.470152 16 O 5.109877 4.423096 3.306275 3.078808 4.103021 17 O 4.463513 3.723053 3.420969 4.034704 4.759124 18 H 4.920619 4.223117 2.775751 2.147188 3.453841 19 H 4.042181 2.699438 2.137661 3.485872 4.662812 6 7 8 9 10 6 C 0.000000 7 H 4.924562 0.000000 8 H 2.183623 5.561960 0.000000 9 H 3.442478 3.719504 2.491701 0.000000 10 C 4.222655 1.080717 4.575505 2.641156 0.000000 11 C 3.673754 2.706201 5.301898 4.656830 2.940768 12 H 2.130645 4.928649 4.305578 5.012602 4.659600 13 H 1.088456 6.007717 2.458600 4.305920 5.308908 14 H 4.041112 3.730504 5.932478 5.611749 4.021650 15 S 5.014354 2.803629 5.595422 4.164101 2.727868 16 O 4.970908 2.960152 6.072583 4.976605 3.203909 17 O 4.943476 3.804607 5.089125 3.828470 3.359048 18 H 4.603612 2.092242 6.004734 4.928404 2.702261 19 H 4.877838 1.801759 4.761992 2.435775 1.080344 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571567 2.494518 0.000000 14 H 1.081201 2.432126 4.761278 0.000000 15 S 3.520965 5.100008 5.961038 4.290356 0.000000 16 O 2.702202 4.462231 5.871405 3.225780 1.413888 17 O 4.496633 5.494983 5.785732 5.260985 1.410406 18 H 1.081987 3.716651 5.562781 1.800427 3.281136 19 H 4.021030 5.612444 5.936145 5.101788 3.143601 16 17 18 19 16 O 0.000000 17 O 2.622605 0.000000 18 H 2.467578 4.479486 0.000000 19 H 3.952054 3.499952 3.726997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268308 0.7408295 0.6410480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2842442620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113436473373E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 -0.000085974 -0.000097036 -0.000200444 2 6 -0.000028024 0.000063938 -0.000073294 3 6 0.000310700 0.000222019 0.000184593 4 6 0.000525006 0.000201145 0.000257418 5 6 0.000576894 0.000054739 0.000294869 6 6 0.000228371 -0.000080473 0.000041956 7 1 0.000047057 0.000042829 0.000034431 8 1 -0.000037290 -0.000010637 -0.000035016 9 1 -0.000020218 0.000010107 -0.000017070 10 6 0.000450089 0.000408309 0.000420751 11 6 0.000710612 0.000332227 0.000346964 12 1 0.000071328 -0.000001957 0.000045694 13 1 0.000017525 -0.000016660 0.000002006 14 1 0.000081977 0.000021931 0.000052911 15 16 -0.001172825 -0.000657922 -0.000830779 16 8 -0.001548233 -0.000334579 -0.000225692 17 8 -0.000214013 -0.000233487 -0.000362440 18 1 0.000055234 0.000035071 0.000019338 19 1 0.000031783 0.000040438 0.000043803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548233 RMS 0.000368034 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006212624 at pt 95 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 4.51800 # 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 2.540133 -1.189902 -0.253339 2 6 0 1.477467 -1.388571 0.550887 3 6 0 0.594252 -0.286096 0.964877 4 6 0 0.910004 1.068137 0.441879 5 6 0 2.085923 1.196597 -0.433393 6 6 0 2.853085 0.139324 -0.762460 7 1 0 -1.102730 0.241635 2.167835 8 1 0 3.195186 -2.007226 -0.553330 9 1 0 1.228435 -2.379615 0.930542 10 6 0 -0.461045 -0.529950 1.766906 11 6 0 0.152984 2.146168 0.713396 12 1 0 2.302634 2.197060 -0.809401 13 1 0 3.719828 0.235261 -1.413864 14 1 0 0.356296 3.129635 0.312979 15 16 0 -2.138376 -0.318911 -0.396402 16 8 0 -2.044211 1.085554 -0.522730 17 8 0 -1.819154 -1.442707 -1.185962 18 1 0 -0.737237 2.121776 1.327861 19 1 0 -0.698189 -1.513969 2.144357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347407 0.000000 3 C 2.467259 1.472042 0.000000 4 C 2.870434 2.523750 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439604 2.875240 2.467528 1.347089 7 H 4.602372 3.453912 2.146009 2.777251 4.224434 8 H 1.089544 2.133678 3.468731 3.958580 3.392541 9 H 2.130151 1.090102 2.187736 3.496740 3.922359 10 C 3.677499 2.444129 1.347727 2.487841 3.782767 11 C 4.214549 3.778234 2.484728 1.344972 2.439890 12 H 3.440512 3.922759 3.497527 2.186227 1.090537 13 H 2.183939 3.394887 3.962253 3.468801 2.134277 14 H 4.873219 4.661310 3.485515 2.138453 2.699132 15 S 4.761044 3.887911 3.053100 3.452425 4.488077 16 O 5.125083 4.435782 3.325040 3.107758 4.132592 17 O 4.465095 3.726564 3.433422 4.050001 4.773040 18 H 4.920219 4.222694 2.775333 2.146746 3.453723 19 H 4.042362 2.699695 2.137580 3.485970 4.662965 6 7 8 9 10 6 C 0.000000 7 H 4.923979 0.000000 8 H 2.183677 5.561851 0.000000 9 H 3.442499 3.719700 2.491718 0.000000 10 C 4.222450 1.080669 4.575354 2.641043 0.000000 11 C 3.673707 2.705450 5.301912 4.656873 2.940837 12 H 2.130605 4.927892 4.305606 5.012710 4.659599 13 H 1.088473 6.007135 2.458560 4.305910 5.308724 14 H 4.041347 3.729583 5.932716 5.611938 4.021755 15 S 5.025800 2.821716 5.596599 4.164457 2.745520 16 O 4.993629 2.972831 6.084201 4.982932 3.218493 17 O 4.950959 3.820762 5.085519 3.826902 3.375946 18 H 4.603256 2.091429 6.004289 4.927905 2.701979 19 H 4.877962 1.801763 4.762266 2.436097 1.080278 11 12 13 14 15 11 C 0.000000 12 H 2.634862 0.000000 13 H 4.571562 2.494488 0.000000 14 H 1.081146 2.432625 4.761589 0.000000 15 S 3.543811 5.120864 5.971674 4.314983 0.000000 16 O 2.735064 4.495852 5.894172 3.261765 1.413276 17 O 4.514079 5.511700 5.792049 5.280693 1.410045 18 H 1.081968 3.716769 5.562501 1.800438 3.300488 19 H 4.021039 5.612607 5.936296 5.101857 3.155592 16 17 18 19 16 O 0.000000 17 O 2.623477 0.000000 18 H 2.491309 4.493928 0.000000 19 H 3.960132 3.514636 3.726504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220313 0.7364636 0.6376410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9114727513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115205077429E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073437 -0.000084434 -0.000176680 2 6 -0.000038697 0.000060402 -0.000082178 3 6 0.000277073 0.000205038 0.000151111 4 6 0.000483365 0.000185069 0.000224122 5 6 0.000544095 0.000048919 0.000276151 6 6 0.000229240 -0.000072330 0.000060544 7 1 0.000043242 0.000039575 0.000030759 8 1 -0.000034039 -0.000008452 -0.000030700 9 1 -0.000020730 0.000010493 -0.000018419 10 6 0.000394369 0.000376538 0.000352163 11 6 0.000645702 0.000302939 0.000289159 12 1 0.000066988 -0.000003393 0.000043275 13 1 0.000018974 -0.000015266 0.000005394 14 1 0.000074000 0.000019436 0.000044415 15 16 -0.001073416 -0.000615791 -0.000700947 16 8 -0.001418762 -0.000323838 -0.000177044 17 8 -0.000195164 -0.000194823 -0.000343015 18 1 0.000050875 0.000032876 0.000016119 19 1 0.000026320 0.000037043 0.000035771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418762 RMS 0.000334041 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006626228 at pt 95 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 4.78377 # 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 2.538777 -1.191618 -0.256473 2 6 0 1.476742 -1.387577 0.549151 3 6 0 0.599071 -0.282233 0.967639 4 6 0 0.918791 1.071814 0.445951 5 6 0 2.095993 1.197755 -0.428178 6 6 0 2.857767 0.137907 -0.761288 7 1 0 -1.093903 0.250416 2.173284 8 1 0 3.189124 -2.011177 -0.560525 9 1 0 1.223690 -2.378545 0.926367 10 6 0 -0.453819 -0.522929 1.773296 11 6 0 0.165089 2.151664 0.718605 12 1 0 2.317748 2.198533 -0.800359 13 1 0 3.724805 0.231891 -1.412611 14 1 0 0.372824 3.135612 0.321794 15 16 0 -2.145854 -0.323457 -0.401058 16 8 0 -2.063933 1.081438 -0.524994 17 8 0 -1.821863 -1.445350 -1.190808 18 1 0 -0.727032 2.128223 1.330318 19 1 0 -0.692896 -1.506031 2.151743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467365 1.472149 0.000000 4 C 2.870693 2.523997 1.485874 0.000000 5 C 2.436112 2.832417 2.525756 1.471654 0.000000 6 C 1.457474 2.439587 2.875311 2.467637 1.347048 7 H 4.602124 3.453845 2.145567 2.776565 4.223801 8 H 1.089530 2.133661 3.468848 3.958817 3.392594 9 H 2.130108 1.090112 2.187778 3.496961 3.922451 10 C 3.677327 2.444016 1.347440 2.487792 3.782695 11 C 4.214582 3.778276 2.484796 1.344798 2.439967 12 H 3.440609 3.922837 3.497694 2.186290 1.090528 13 H 2.183964 3.394846 3.962339 3.468925 2.134252 14 H 4.873465 4.661498 3.485680 2.138401 2.699455 15 S 4.766589 3.893386 3.067515 3.472212 4.506450 16 O 5.140411 4.448168 3.343523 3.136793 4.162677 17 O 4.466827 3.729825 3.445673 4.065253 4.787192 18 H 4.919833 4.222285 2.774956 2.146355 3.453628 19 H 4.042532 2.699937 2.137513 3.486050 4.663084 6 7 8 9 10 6 C 0.000000 7 H 4.923420 0.000000 8 H 2.183727 5.561729 0.000000 9 H 3.442516 3.719875 2.491734 0.000000 10 C 4.222253 1.080629 4.575220 2.640954 0.000000 11 C 3.673665 2.704791 5.301905 4.656886 2.940895 12 H 2.130569 4.927177 4.305632 5.012802 4.659575 13 H 1.088490 6.006575 2.458528 4.305900 5.308546 14 H 4.041564 3.728761 5.932914 5.612077 4.021830 15 S 5.037742 2.839571 5.597841 4.164044 2.762352 16 O 5.016893 2.985340 6.095911 4.988626 3.232429 17 O 4.958844 3.837012 5.082068 3.824745 3.392392 18 H 4.602929 2.090777 6.003848 4.927418 2.701755 19 H 4.878062 1.801770 4.762525 2.436417 1.080218 11 12 13 14 15 11 C 0.000000 12 H 2.635031 0.000000 13 H 4.571563 2.494462 0.000000 14 H 1.081095 2.433120 4.761883 0.000000 15 S 3.566557 5.142336 5.983001 4.339518 0.000000 16 O 2.767753 4.530216 5.917692 3.297645 1.412729 17 O 4.531263 5.528718 5.798954 5.299985 1.409723 18 H 1.081953 3.716909 5.562247 1.800454 3.319858 19 H 4.021039 5.612724 5.936419 5.101894 3.166442 16 17 18 19 16 O 0.000000 17 O 2.624227 0.000000 18 H 2.515004 4.508343 0.000000 19 H 3.967324 3.528583 3.726085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176500 0.7321200 0.6341869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5453707534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000524 0.000276 0.000247 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116813100962E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061378 -0.000072801 -0.000155028 2 6 -0.000047226 0.000056941 -0.000089372 3 6 0.000246267 0.000188803 0.000121291 4 6 0.000444161 0.000169975 0.000193886 5 6 0.000511933 0.000043634 0.000258288 6 6 0.000228734 -0.000065404 0.000076110 7 1 0.000039754 0.000036369 0.000027269 8 1 -0.000030843 -0.000006499 -0.000026805 9 1 -0.000020924 0.000011000 -0.000019568 10 6 0.000345664 0.000346751 0.000293213 11 6 0.000586514 0.000276101 0.000239073 12 1 0.000062689 -0.000004702 0.000040930 13 1 0.000020033 -0.000014069 0.000008307 14 1 0.000066898 0.000017139 0.000037350 15 16 -0.000982358 -0.000573784 -0.000590718 16 8 -0.001299751 -0.000312458 -0.000133869 17 8 -0.000178616 -0.000161672 -0.000322290 18 1 0.000046723 0.000030669 0.000012933 19 1 0.000021727 0.000034007 0.000029000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299751 RMS 0.000303547 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007146533 at pt 95 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 5.04954 # 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 2.537528 -1.193284 -0.259473 2 6 0 1.475792 -1.386550 0.547108 3 6 0 0.603774 -0.278311 0.970060 4 6 0 0.927660 1.075507 0.449811 5 6 0 2.106391 1.198907 -0.422813 6 6 0 2.862879 0.136515 -0.759704 7 1 0 -1.085036 0.259329 2.178606 8 1 0 3.183177 -2.015070 -0.567455 9 1 0 1.218426 -2.377455 0.921587 10 6 0 -0.446878 -0.515834 1.779148 11 6 0 0.177156 2.157177 0.723319 12 1 0 2.333355 2.199962 -0.791058 13 1 0 3.730487 0.228552 -1.410572 14 1 0 0.389276 3.141499 0.329895 15 16 0 -2.153375 -0.328134 -0.405359 16 8 0 -2.083779 1.077149 -0.526837 17 8 0 -1.824588 -1.447780 -1.195806 18 1 0 -0.716788 2.134850 1.332385 19 1 0 -0.688099 -1.498068 2.158330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467455 1.472243 0.000000 4 C 2.870919 2.524211 1.486064 0.000000 5 C 2.436214 2.832488 2.525891 1.471770 0.000000 6 C 1.457550 2.439568 2.875364 2.467732 1.347013 7 H 4.601879 3.453773 2.145162 2.775937 4.223197 8 H 1.089517 2.133647 3.468949 3.959022 3.392644 9 H 2.130069 1.090122 2.187819 3.497151 3.922532 10 C 3.677172 2.443918 1.347186 2.487742 3.782611 11 C 4.214597 3.778295 2.484852 1.344646 2.440051 12 H 3.440697 3.922904 3.497832 2.186351 1.090518 13 H 2.183987 3.394807 3.962405 3.469034 2.134232 14 H 4.873673 4.661645 3.485818 2.138355 2.699763 15 S 4.772247 3.898499 3.081580 3.492034 4.525237 16 O 5.155854 4.460238 3.361683 3.165850 4.193229 17 O 4.468730 3.732828 3.457684 4.080429 4.801569 18 H 4.919458 4.221887 2.774619 2.146008 3.453556 19 H 4.042689 2.700167 2.137458 3.486116 4.663169 6 7 8 9 10 6 C 0.000000 7 H 4.922883 0.000000 8 H 2.183774 5.561599 0.000000 9 H 3.442530 3.720035 2.491750 0.000000 10 C 4.222063 1.080597 4.575101 2.640886 0.000000 11 C 3.673627 2.704222 5.301878 4.656870 2.940949 12 H 2.130538 4.926496 4.305659 5.012880 4.659528 13 H 1.088506 6.006031 2.458503 4.305890 5.308371 14 H 4.041765 3.728034 5.933071 5.612169 4.021887 15 S 5.050175 2.857156 5.599180 4.162877 2.778388 16 O 5.040679 2.997622 6.107724 4.993674 3.245706 17 O 4.967144 3.853286 5.078814 3.821987 3.408366 18 H 4.602628 2.090282 6.003412 4.926937 2.701587 19 H 4.878137 1.801780 4.762769 2.436738 1.080162 11 12 13 14 15 11 C 0.000000 12 H 2.635215 0.000000 13 H 4.571570 2.494441 0.000000 14 H 1.081049 2.433612 4.762161 0.000000 15 S 3.589159 5.164376 5.995014 4.363947 0.000000 16 O 2.800209 4.565259 5.941952 3.333396 1.412240 17 O 4.548157 5.546020 5.806469 5.318876 1.409437 18 H 1.081940 3.717071 5.562017 1.800473 3.339136 19 H 4.021037 5.612797 5.936512 5.101910 3.176206 16 17 18 19 16 O 0.000000 17 O 2.624875 0.000000 18 H 2.538523 4.522633 0.000000 19 H 3.973636 3.541803 3.725735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136920 0.7278024 0.6306908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1863358264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118276716294E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-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 -0.000050167 -0.000062168 -0.000135649 2 6 -0.000053517 0.000053647 -0.000094789 3 6 0.000218460 0.000173407 0.000095195 4 6 0.000407556 0.000155803 0.000166757 5 6 0.000480816 0.000038882 0.000241681 6 6 0.000226762 -0.000059532 0.000088762 7 1 0.000036563 0.000033231 0.000023968 8 1 -0.000027792 -0.000004754 -0.000023353 9 1 -0.000020792 0.000011621 -0.000020489 10 6 0.000303104 0.000318823 0.000242674 11 6 0.000532049 0.000251305 0.000195284 12 1 0.000058494 -0.000005901 0.000038749 13 1 0.000020691 -0.000013050 0.000010775 14 1 0.000060476 0.000015011 0.000031396 15 16 -0.000899277 -0.000532345 -0.000497398 16 8 -0.001189916 -0.000300548 -0.000095708 17 8 -0.000164139 -0.000133163 -0.000300924 18 1 0.000042753 0.000028451 0.000009779 19 1 0.000017876 0.000031279 0.000023291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189916 RMS 0.000276121 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007790197 at pt 143 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 5.31532 # 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 2.536403 -1.194897 -0.262333 2 6 0 1.474630 -1.385493 0.544756 3 6 0 0.608351 -0.274344 0.972134 4 6 0 0.936588 1.079208 0.453448 5 6 0 2.117106 1.200050 -0.417294 6 6 0 2.868420 0.135150 -0.757702 7 1 0 -1.076155 0.268347 2.183768 8 1 0 3.177372 -2.018895 -0.574112 9 1 0 1.212664 -2.376342 0.916206 10 6 0 -0.440214 -0.508683 1.784472 11 6 0 0.189152 2.162692 0.727519 12 1 0 2.349431 2.201346 -0.781491 13 1 0 3.736873 0.225246 -1.407740 14 1 0 0.405635 3.147294 0.337302 15 16 0 -2.160938 -0.332922 -0.409324 16 8 0 -2.103717 1.072700 -0.528234 17 8 0 -1.827338 -1.450002 -1.200927 18 1 0 -0.706583 2.141613 1.333973 19 1 0 -0.683772 -1.490091 2.164152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871115 2.524396 1.486229 0.000000 5 C 2.436307 2.832551 2.526003 1.471876 0.000000 6 C 1.457618 2.439549 2.875401 2.467814 1.346983 7 H 4.601637 3.453701 2.144791 2.775362 4.222619 8 H 1.089504 2.133634 3.469035 3.959196 3.392692 9 H 2.130036 1.090130 2.187857 3.497312 3.922603 10 C 3.677030 2.443832 1.346958 2.487691 3.782516 11 C 4.214594 3.778289 2.484896 1.344512 2.440140 12 H 3.440777 3.922960 3.497942 2.186411 1.090508 13 H 2.184008 3.394770 3.962454 3.469131 2.134215 14 H 4.873844 4.661753 3.485931 2.138313 2.700057 15 S 4.778035 3.903271 3.095290 3.511858 4.544417 16 O 5.171403 4.471978 3.379489 3.194870 4.224201 17 O 4.470824 3.735580 3.469430 4.095502 4.816170 18 H 4.919090 4.221496 2.774316 2.145703 3.453505 19 H 4.042833 2.700386 2.137412 3.486168 4.663222 6 7 8 9 10 6 C 0.000000 7 H 4.922363 0.000000 8 H 2.183819 5.561463 0.000000 9 H 3.442541 3.720187 2.491765 0.000000 10 C 4.221875 1.080571 4.574996 2.640841 0.000000 11 C 3.673593 2.703739 5.301827 4.656824 2.941003 12 H 2.130512 4.925838 4.305685 5.012948 4.659457 13 H 1.088521 6.005500 2.458484 4.305881 5.308194 14 H 4.041950 3.727395 5.933187 5.612217 4.021931 15 S 5.063092 2.874440 5.600644 4.160984 2.793657 16 O 5.064958 3.009622 6.119638 4.998068 3.258316 17 O 4.975871 3.869517 5.075791 3.818634 3.423857 18 H 4.602352 2.089942 6.002976 4.926455 2.701476 19 H 4.878187 1.801792 4.762999 2.437064 1.080110 11 12 13 14 15 11 C 0.000000 12 H 2.635414 0.000000 13 H 4.571581 2.494425 0.000000 14 H 1.081006 2.434103 4.762424 0.000000 15 S 3.611567 5.186950 6.007709 4.388240 0.000000 16 O 2.832357 4.600925 5.966926 3.368968 1.411802 17 O 4.564722 5.563602 5.814608 5.337363 1.409182 18 H 1.081930 3.717254 5.561813 1.800494 3.358207 19 H 4.021036 5.612828 5.936573 5.101914 3.184939 16 17 18 19 16 O 0.000000 17 O 2.625438 0.000000 18 H 2.561713 4.536685 0.000000 19 H 3.979081 3.554308 3.725451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101611 0.7235136 0.6271577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8347089635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 -0.000015 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119610034359E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 -0.000039984 -0.000052483 -0.000118518 2 6 -0.000057651 0.000050547 -0.000098537 3 6 0.000193621 0.000158861 0.000072674 4 6 0.000373529 0.000142476 0.000142583 5 6 0.000450977 0.000034628 0.000226509 6 6 0.000223395 -0.000054541 0.000098786 7 1 0.000033640 0.000030184 0.000020891 8 1 -0.000024938 -0.000003190 -0.000020331 9 1 -0.000020349 0.000012333 -0.000021171 10 6 0.000265930 0.000292609 0.000199443 11 6 0.000481536 0.000228244 0.000156612 12 1 0.000054440 -0.000007018 0.000036781 13 1 0.000020963 -0.000012184 0.000012845 14 1 0.000054597 0.000013038 0.000026313 15 16 -0.000823681 -0.000491866 -0.000418445 16 8 -0.001088129 -0.000288196 -0.000062105 17 8 -0.000151504 -0.000108498 -0.000279469 18 1 0.000038948 0.000026242 0.000006650 19 1 0.000014661 0.000028812 0.000018490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088129 RMS 0.000251371 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008573571 at pt 143 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 5.58109 # 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 2.535413 -1.196453 -0.265055 2 6 0 1.473271 -1.384404 0.542100 3 6 0 0.612801 -0.270343 0.973860 4 6 0 0.945556 1.082906 0.456854 5 6 0 2.128131 1.201183 -0.411610 6 6 0 2.874389 0.133812 -0.755282 7 1 0 -1.067279 0.277443 2.188740 8 1 0 3.171734 -2.022640 -0.580500 9 1 0 1.206437 -2.375202 0.910233 10 6 0 -0.433815 -0.501496 1.789279 11 6 0 0.201038 2.168189 0.731175 12 1 0 2.365965 2.202684 -0.771635 13 1 0 3.743960 0.221975 -1.404114 14 1 0 0.421873 3.152988 0.344016 15 16 0 -2.168542 -0.337801 -0.412968 16 8 0 -2.123711 1.068102 -0.529163 17 8 0 -1.830121 -1.452020 -1.206149 18 1 0 -0.696505 2.148463 1.334981 19 1 0 -0.679885 -1.482115 2.169243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347208 0.000000 3 C 2.467595 1.472398 0.000000 4 C 2.871284 2.524553 1.486373 0.000000 5 C 2.436393 2.832607 2.526092 1.471973 0.000000 6 C 1.457680 2.439531 2.875422 2.467884 1.346956 7 H 4.601399 3.453629 2.144452 2.774835 4.222057 8 H 1.089493 2.133624 3.469109 3.959342 3.392737 9 H 2.130007 1.090139 2.187894 3.497445 3.922667 10 C 3.676897 2.443760 1.346754 2.487640 3.782407 11 C 4.214569 3.778259 2.484931 1.344395 2.440235 12 H 3.440852 3.923009 3.498028 2.186470 1.090498 13 H 2.184028 3.394735 3.962485 3.469217 2.134201 14 H 4.873977 4.661824 3.486023 2.138274 2.700339 15 S 4.783968 3.907728 3.108651 3.531658 4.563976 16 O 5.187041 4.483377 3.396912 3.223794 4.255548 17 O 4.473126 3.738094 3.480900 4.110451 4.830997 18 H 4.918727 4.221106 2.774043 2.145433 3.453475 19 H 4.042963 2.700596 2.137374 3.486211 4.663243 6 7 8 9 10 6 C 0.000000 7 H 4.921854 0.000000 8 H 2.183861 5.561322 0.000000 9 H 3.442551 3.720335 2.491782 0.000000 10 C 4.221685 1.080552 4.574901 2.640819 0.000000 11 C 3.673561 2.703340 5.301751 4.656746 2.941061 12 H 2.130491 4.925195 4.305712 5.013005 4.659361 13 H 1.088535 6.004973 2.458471 4.305874 5.308010 14 H 4.042117 3.726841 5.933261 5.612221 4.021970 15 S 5.076490 2.891400 5.602258 4.158406 2.808197 16 O 5.089698 3.021289 6.131644 5.001808 3.270254 17 O 4.985033 3.885645 5.073026 3.814711 3.438859 18 H 4.602098 2.089759 6.002536 4.925966 2.701421 19 H 4.878209 1.801804 4.763215 2.437400 1.080062 11 12 13 14 15 11 C 0.000000 12 H 2.635628 0.000000 13 H 4.571597 2.494415 0.000000 14 H 1.080967 2.434594 4.762673 0.000000 15 S 3.633726 5.210035 6.021079 4.412356 0.000000 16 O 2.864106 4.637160 5.992581 3.404290 1.411409 17 O 4.580910 5.581469 5.823386 5.355426 1.408952 18 H 1.081922 3.717458 5.561630 1.800515 3.376941 19 H 4.021042 5.612816 5.936598 5.101911 3.192705 16 17 18 19 16 O 0.000000 17 O 2.625932 0.000000 18 H 2.584401 4.550374 0.000000 19 H 3.983671 3.566120 3.725233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070607 0.7192549 0.6235927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4907835318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 -0.000010 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120825352286E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030851 -0.000043674 -0.000103470 2 6 -0.000059837 0.000047620 -0.000100822 3 6 0.000171589 0.000145151 0.000053438 4 6 0.000341968 0.000129932 0.000121073 5 6 0.000422509 0.000030829 0.000212812 6 6 0.000218804 -0.000050267 0.000106548 7 1 0.000030960 0.000027248 0.000018057 8 1 -0.000022303 -0.000001779 -0.000017708 9 1 -0.000019633 0.000013109 -0.000021645 10 6 0.000233499 0.000267983 0.000162576 11 6 0.000434385 0.000206685 0.000122112 12 1 0.000050535 -0.000008088 0.000035044 13 1 0.000020891 -0.000011450 0.000014579 14 1 0.000049159 0.000011208 0.000021916 15 16 -0.000754979 -0.000452681 -0.000351591 16 8 -0.000993490 -0.000275459 -0.000032598 17 8 -0.000140517 -0.000086990 -0.000258335 18 1 0.000035318 0.000024054 0.000003552 19 1 0.000011995 0.000026569 0.000014462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993490 RMS 0.000228956 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009522717 at pt 143 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 5.84686 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534570 -1.197949 -0.267642 2 6 0 1.471736 -1.383285 0.539146 3 6 0 0.617125 -0.266321 0.975239 4 6 0 0.954548 1.086593 0.460022 5 6 0 2.139462 1.202305 -0.405746 6 6 0 2.880785 0.132504 -0.752439 7 1 0 -1.058426 0.286587 2.193501 8 1 0 3.166280 -2.026297 -0.586630 9 1 0 1.199778 -2.374029 0.903677 10 6 0 -0.427667 -0.494291 1.793586 11 6 0 0.212770 2.173645 0.734248 12 1 0 2.382952 2.203977 -0.761459 13 1 0 3.751744 0.218743 -1.399689 14 1 0 0.437949 3.158569 0.350020 15 16 0 -2.176192 -0.342754 -0.416309 16 8 0 -2.143720 1.063371 -0.529600 17 8 0 -1.832949 -1.453833 -1.211453 18 1 0 -0.686648 2.155350 1.335293 19 1 0 -0.676404 -1.474153 2.173636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472463 0.000000 4 C 2.871428 2.524686 1.486499 0.000000 5 C 2.436473 2.832658 2.526162 1.472062 0.000000 6 C 1.457737 2.439514 2.875429 2.467942 1.346934 7 H 4.601162 3.453561 2.144140 2.774351 4.221506 8 H 1.089482 2.133616 3.469171 3.959460 3.392779 9 H 2.129982 1.090147 2.187931 3.497552 3.922724 10 C 3.676771 2.443699 1.346570 2.487590 3.782281 11 C 4.214521 3.778202 2.484958 1.344291 2.440334 12 H 3.440922 3.923051 3.498090 2.186527 1.090488 13 H 2.184046 3.394703 3.962500 3.469293 2.134190 14 H 4.874072 4.661857 3.486097 2.138237 2.700611 15 S 4.790067 3.911902 3.121677 3.551411 4.583906 16 O 5.202748 4.494426 3.413925 3.252561 4.287224 17 O 4.475655 3.740390 3.492087 4.125255 4.846059 18 H 4.918360 4.220712 2.773798 2.145196 3.453464 19 H 4.043078 2.700800 2.137342 3.486244 4.663233 6 7 8 9 10 6 C 0.000000 7 H 4.921350 0.000000 8 H 2.183901 5.561178 0.000000 9 H 3.442560 3.720485 2.491799 0.000000 10 C 4.221490 1.080536 4.574815 2.640820 0.000000 11 C 3.673527 2.703025 5.301647 4.656633 2.941129 12 H 2.130474 4.924556 4.305739 5.013054 4.659236 13 H 1.088548 6.004444 2.458463 4.305867 5.307815 14 H 4.042269 3.726370 5.933291 5.612179 4.022009 15 S 5.090370 2.908020 5.604046 4.155191 2.822045 16 O 5.114863 3.032578 6.143729 5.004895 3.281515 17 O 4.994642 3.901622 5.070544 3.810245 3.453375 18 H 4.601860 2.089740 6.002085 4.925462 2.701426 19 H 4.878202 1.801816 4.763418 2.437751 1.080017 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571615 2.494410 0.000000 14 H 1.080930 2.435091 4.762908 0.000000 15 S 3.655569 5.233618 6.035125 4.436243 0.000000 16 O 2.895352 4.673917 6.018882 3.439273 1.411055 17 O 4.596664 5.599633 5.832816 5.373028 1.408746 18 H 1.081916 3.717685 5.561465 1.800536 3.395199 19 H 4.021057 5.612760 5.936585 5.101908 3.199569 16 17 18 19 16 O 0.000000 17 O 2.626370 0.000000 18 H 2.606396 4.563565 0.000000 19 H 3.987421 3.577266 3.725080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043950 0.7150272 0.6200004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1548255299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121933450120E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022693 -0.000035633 -0.000090282 2 6 -0.000060350 0.000044830 -0.000101921 3 6 0.000152112 0.000132207 0.000037111 4 6 0.000312703 0.000118134 0.000101906 5 6 0.000395414 0.000027448 0.000200529 6 6 0.000213236 -0.000046607 0.000112456 7 1 0.000028509 0.000024439 0.000015475 8 1 -0.000019884 -0.000000498 -0.000015437 9 1 -0.000018684 0.000013934 -0.000021944 10 6 0.000205272 0.000244840 0.000131256 11 6 0.000390176 0.000186449 0.000091036 12 1 0.000046777 -0.000009134 0.000033547 13 1 0.000020520 -0.000010830 0.000016047 14 1 0.000044083 0.000009509 0.000018064 15 16 -0.000692569 -0.000415027 -0.000294840 16 8 -0.000905304 -0.000262385 -0.000006738 17 8 -0.000131003 -0.000068097 -0.000237850 18 1 0.000031887 0.000021904 0.000000489 19 1 0.000009798 0.000024515 0.000011097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905304 RMS 0.000208594 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010663284 at pt 143 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 6.11263 # 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 2.533887 -1.199383 -0.270098 2 6 0 1.470046 -1.382136 0.535896 3 6 0 0.621326 -0.262289 0.976276 4 6 0 0.963545 1.090257 0.462944 5 6 0 2.151099 1.203416 -0.399679 6 6 0 2.887610 0.131228 -0.749166 7 1 0 -1.049605 0.295749 2.198034 8 1 0 3.161030 -2.029858 -0.592517 9 1 0 1.192722 -2.372822 0.896545 10 6 0 -0.421752 -0.487088 1.797408 11 6 0 0.224294 2.179036 0.736688 12 1 0 2.400391 2.205228 -0.750918 13 1 0 3.760226 0.215557 -1.394454 14 1 0 0.453808 3.164018 0.355283 15 16 0 -2.183893 -0.347763 -0.419360 16 8 0 -2.163701 1.058521 -0.529518 17 8 0 -1.835838 -1.455438 -1.216824 18 1 0 -0.677114 2.162222 1.334783 19 1 0 -0.673293 -1.466223 2.177368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871546 2.524795 1.486609 0.000000 5 C 2.436548 2.832705 2.526213 1.472144 0.000000 6 C 1.457791 2.439497 2.875422 2.467990 1.346914 7 H 4.600925 3.453497 2.143854 2.773906 4.220957 8 H 1.089472 2.133609 3.469223 3.959552 3.392818 9 H 2.129962 1.090154 2.187967 3.497634 3.922775 10 C 3.676649 2.443649 1.346404 2.487541 3.782137 11 C 4.214446 3.778116 2.484976 1.344198 2.440439 12 H 3.440987 3.923087 3.498130 2.186584 1.090478 13 H 2.184065 3.394672 3.962498 3.469358 2.134182 14 H 4.874126 4.661853 3.486155 2.138202 2.700874 15 S 4.796352 3.915828 3.134383 3.571096 4.604204 16 O 5.218503 4.505111 3.430500 3.281106 4.319184 17 O 4.478433 3.742495 3.502991 4.139895 4.861369 18 H 4.917983 4.220306 2.773577 2.144988 3.453470 19 H 4.043179 2.701000 2.137315 3.486270 4.663189 6 7 8 9 10 6 C 0.000000 7 H 4.920845 0.000000 8 H 2.183939 5.561031 0.000000 9 H 3.442568 3.720642 2.491819 0.000000 10 C 4.221284 1.080525 4.574736 2.640847 0.000000 11 C 3.673491 2.702798 5.301508 4.656481 2.941210 12 H 2.130461 4.923911 4.305766 5.013097 4.659080 13 H 1.088561 6.003905 2.458460 4.305863 5.307601 14 H 4.042402 3.725983 5.933272 5.612090 4.022053 15 S 5.104738 2.924289 5.606035 4.151385 2.835245 16 O 5.140415 3.043447 6.155876 5.007329 3.292093 17 O 5.004716 3.917407 5.068373 3.805273 3.467411 18 H 4.601634 2.089897 6.001614 4.924932 2.701495 19 H 4.878164 1.801827 4.763610 2.438123 1.079975 11 12 13 14 15 11 C 0.000000 12 H 2.636106 0.000000 13 H 4.571633 2.494411 0.000000 14 H 1.080896 2.435599 4.763129 0.000000 15 S 3.677026 5.257695 6.049850 4.459837 0.000000 16 O 2.925979 4.711146 6.045793 3.473809 1.410736 17 O 4.611915 5.618112 5.842920 5.390119 1.408558 18 H 1.081913 3.717934 5.561315 1.800556 3.412832 19 H 4.021085 5.612659 5.936529 5.101909 3.205598 16 17 18 19 16 O 0.000000 17 O 2.626761 0.000000 18 H 2.627492 4.576112 0.000000 19 H 3.990348 3.587780 3.724993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021703 0.7108304 0.6163856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8271009815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122943895228E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015400 -0.000028268 -0.000078705 2 6 -0.000059471 0.000042135 -0.000102110 3 6 0.000134913 0.000119980 0.000023290 4 6 0.000285558 0.000107067 0.000084743 5 6 0.000369644 0.000024456 0.000189576 6 6 0.000206974 -0.000043464 0.000116918 7 1 0.000026275 0.000021767 0.000013149 8 1 -0.000017659 0.000000675 -0.000013469 9 1 -0.000017550 0.000014797 -0.000022116 10 6 0.000180778 0.000223087 0.000104763 11 6 0.000348613 0.000167383 0.000062804 12 1 0.000043152 -0.000010184 0.000032273 13 1 0.000019892 -0.000010315 0.000017315 14 1 0.000039327 0.000007941 0.000014657 15 16 -0.000635859 -0.000379081 -0.000246499 16 8 -0.000823074 -0.000249034 0.000015892 17 8 -0.000122808 -0.000051364 -0.000218235 18 1 0.000028688 0.000019800 -0.000002544 19 1 0.000008007 0.000022623 0.000008298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823074 RMS 0.000190059 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012027302 at pt 191 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 6.37840 # 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 2.533379 -1.200753 -0.272426 2 6 0 1.468220 -1.380961 0.532351 3 6 0 0.625408 -0.258263 0.976971 4 6 0 0.972528 1.093885 0.465607 5 6 0 2.163041 1.204517 -0.393387 6 6 0 2.894870 0.129988 -0.745450 7 1 0 -1.040821 0.304899 2.202331 8 1 0 3.156004 -2.033313 -0.598174 9 1 0 1.185304 -2.371579 0.888836 10 6 0 -0.416050 -0.479909 1.800765 11 6 0 0.235549 2.184332 0.738432 12 1 0 2.418281 2.206442 -0.739966 13 1 0 3.769415 0.212423 -1.388384 14 1 0 0.469387 3.169314 0.359753 15 16 0 -2.191653 -0.352808 -0.422130 16 8 0 -2.183609 1.053570 -0.528889 17 8 0 -1.838804 -1.456829 -1.222250 18 1 0 -0.668013 2.169021 1.333308 19 1 0 -0.670510 -1.458341 2.180477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871639 2.524881 1.486704 0.000000 5 C 2.436617 2.832748 2.526247 1.472220 0.000000 6 C 1.457841 2.439482 2.875401 2.468026 1.346898 7 H 4.600686 3.453438 2.143589 2.773496 4.220402 8 H 1.089463 2.133604 3.469265 3.959616 3.392853 9 H 2.129946 1.090160 2.188003 3.497690 3.922821 10 C 3.676529 2.443612 1.346253 2.487493 3.781971 11 C 4.214339 3.777996 2.484987 1.344115 2.440548 12 H 3.441049 3.923120 3.498148 2.186640 1.090467 13 H 2.184082 3.394643 3.962479 3.469415 2.134176 14 H 4.874136 4.661809 3.486200 2.138168 2.701132 15 S 4.802847 3.919540 3.146785 3.590687 4.624872 16 O 5.234283 4.515420 3.446606 3.309358 4.351380 17 O 4.481487 3.744434 3.513613 4.154346 4.876939 18 H 4.917587 4.219880 2.773377 2.144807 3.453492 19 H 4.043265 2.701198 2.137292 3.486289 4.663110 6 7 8 9 10 6 C 0.000000 7 H 4.920332 0.000000 8 H 2.183976 5.560881 0.000000 9 H 3.442578 3.720811 2.491843 0.000000 10 C 4.221063 1.080517 4.574663 2.640903 0.000000 11 C 3.673448 2.702664 5.301330 4.656284 2.941311 12 H 2.130453 4.923247 4.305794 5.013134 4.658887 13 H 1.088573 6.003346 2.458462 4.305860 5.307364 14 H 4.042517 3.725681 5.933200 5.611949 4.022107 15 S 5.119603 2.940202 5.608254 4.147036 2.847838 16 O 5.166319 3.053856 6.168072 5.009108 3.301985 17 O 5.015276 3.932965 5.066548 3.799827 3.480980 18 H 4.601415 2.090249 6.001111 4.924367 2.701635 19 H 4.878091 1.801838 4.763791 2.438522 1.079935 11 12 13 14 15 11 C 0.000000 12 H 2.636374 0.000000 13 H 4.571650 2.494418 0.000000 14 H 1.080864 2.436123 4.763337 0.000000 15 S 3.698012 5.282260 6.065267 4.483060 0.000000 16 O 2.955851 4.748796 6.073283 3.507770 1.410447 17 O 4.626583 5.636925 5.853727 5.406633 1.408388 18 H 1.081913 3.718209 5.561174 1.800576 3.429674 19 H 4.021132 5.612509 5.936427 5.101921 3.210863 16 17 18 19 16 O 0.000000 17 O 2.627116 0.000000 18 H 2.647459 4.587855 0.000000 19 H 3.992471 3.597703 3.724977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003958 0.7066645 0.6127530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5079083369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123865327590E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008837 -0.000021485 -0.000068489 2 6 -0.000057460 0.000039496 -0.000101662 3 6 0.000119736 0.000108420 0.000011627 4 6 0.000260350 0.000096750 0.000069270 5 6 0.000345139 0.000021842 0.000179867 6 6 0.000200288 -0.000040797 0.000120289 7 1 0.000024246 0.000019236 0.000011069 8 1 -0.000015613 0.000001747 -0.000011769 9 1 -0.000016267 0.000015694 -0.000022203 10 6 0.000159592 0.000202659 0.000082432 11 6 0.000309500 0.000149347 0.000036954 12 1 0.000039644 -0.000011250 0.000031216 13 1 0.000019046 -0.000009894 0.000018454 14 1 0.000034854 0.000006497 0.000011613 15 16 -0.000584302 -0.000345005 -0.000205164 16 8 -0.000746452 -0.000235454 0.000035680 17 8 -0.000115809 -0.000036423 -0.000199628 18 1 0.000025775 0.000017750 -0.000005548 19 1 0.000006571 0.000020870 0.000005993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746452 RMS 0.000173178 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013649121 at pt 191 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 6.64417 # 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 2.533063 -1.202054 -0.274628 2 6 0 1.466280 -1.379763 0.528509 3 6 0 0.629375 -0.254258 0.977325 4 6 0 0.981473 1.097463 0.467997 5 6 0 2.175288 1.205606 -0.386843 6 6 0 2.902573 0.128790 -0.741269 7 1 0 -1.032074 0.314000 2.206388 8 1 0 3.151228 -2.036650 -0.603612 9 1 0 1.177557 -2.370304 0.880542 10 6 0 -0.410540 -0.472778 1.803673 11 6 0 0.246466 2.189502 0.739405 12 1 0 2.436623 2.207621 -0.728551 13 1 0 3.779327 0.209354 -1.381445 14 1 0 0.484607 3.174432 0.363367 15 16 0 -2.199477 -0.357871 -0.424626 16 8 0 -2.203392 1.048538 -0.527681 17 8 0 -1.841864 -1.457992 -1.227721 18 1 0 -0.659461 2.175688 1.330715 19 1 0 -0.668011 -1.450529 2.183001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467738 1.472619 0.000000 4 C 2.871707 2.524945 1.486788 0.000000 5 C 2.436683 2.832789 2.526263 1.472291 0.000000 6 C 1.457888 2.439469 2.875365 2.468052 1.346883 7 H 4.600441 3.453387 2.143344 2.773118 4.219831 8 H 1.089453 2.133600 3.469297 3.959652 3.392885 9 H 2.129934 1.090165 2.188040 3.497721 3.922864 10 C 3.676408 2.443587 1.346115 2.487446 3.781777 11 C 4.214195 3.777840 2.484992 1.344041 2.440663 12 H 3.441110 3.923148 3.498143 2.186696 1.090457 13 H 2.184101 3.394615 3.962441 3.469462 2.134173 14 H 4.874099 4.661721 3.486233 2.138135 2.701387 15 S 4.809582 3.923073 3.158893 3.610154 4.645907 16 O 5.250067 4.525337 3.462209 3.337234 4.383759 17 O 4.484850 3.746236 3.523951 4.168578 4.892785 18 H 4.917162 4.219424 2.773197 2.144648 3.453529 19 H 4.043335 2.701398 2.137272 3.486302 4.662993 6 7 8 9 10 6 C 0.000000 7 H 4.919800 0.000000 8 H 2.184012 5.560726 0.000000 9 H 3.442590 3.720998 2.491870 0.000000 10 C 4.220822 1.080511 4.574594 2.640990 0.000000 11 C 3.673395 2.702630 5.301103 4.656037 2.941438 12 H 2.130449 4.922552 4.305823 5.013165 4.658651 13 H 1.088584 6.002756 2.458469 4.305860 5.307097 14 H 4.042612 3.725469 5.933067 5.611751 4.022177 15 S 5.134980 2.955753 5.610738 4.142187 2.859863 16 O 5.192537 3.063766 6.180300 5.010229 3.311183 17 O 5.026351 3.948268 5.065109 3.793942 3.494093 18 H 4.601195 2.090819 6.000564 4.923753 2.701856 19 H 4.877979 1.801847 4.763962 2.438956 1.079898 11 12 13 14 15 11 C 0.000000 12 H 2.636666 0.000000 13 H 4.571662 2.494434 0.000000 14 H 1.080834 2.436672 4.763532 0.000000 15 S 3.718429 5.307310 6.081394 4.505819 0.000000 16 O 2.984814 4.786811 6.101318 3.541008 1.410185 17 O 4.640573 5.656089 5.865277 5.422489 1.408231 18 H 1.081916 3.718511 5.561036 1.800595 3.445548 19 H 4.021202 5.612304 5.936271 5.101947 3.215433 16 17 18 19 16 O 0.000000 17 O 2.627442 0.000000 18 H 2.666051 4.598620 0.000000 19 H 3.993812 3.607079 3.725040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990845 0.7025298 0.6091080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1976159067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124705706784E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002889 -0.000015212 -0.000059408 2 6 -0.000054534 0.000036884 -0.000100817 3 6 0.000106322 0.000097482 0.000001764 4 6 0.000236932 0.000087248 0.000055229 5 6 0.000321830 0.000019604 0.000171336 6 6 0.000193414 -0.000038573 0.000122867 7 1 0.000022417 0.000016855 0.000009226 8 1 -0.000013711 0.000002730 -0.000010291 9 1 -0.000014868 0.000016628 -0.000022247 10 6 0.000141349 0.000183498 0.000063700 11 6 0.000272733 0.000132200 0.000013131 12 1 0.000036236 -0.000012346 0.000030364 13 1 0.000018008 -0.000009565 0.000019525 14 1 0.000030639 0.000005175 0.000008868 15 16 -0.000537418 -0.000312905 -0.000169653 16 8 -0.000675205 -0.000221693 0.000052972 17 8 -0.000109893 -0.000022996 -0.000182131 18 1 0.000023205 0.000015753 -0.000008541 19 1 0.000005432 0.000019232 0.000004107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675205 RMS 0.000157822 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 = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015578596 at pt 191 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 6.90993 # 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 2.532961 -1.203283 -0.276701 2 6 0 1.464249 -1.378549 0.524365 3 6 0 0.633230 -0.250295 0.977334 4 6 0 0.990350 1.100973 0.470091 5 6 0 2.187837 1.206683 -0.380019 6 6 0 2.910733 0.127640 -0.736598 7 1 0 -1.023362 0.323015 2.210204 8 1 0 3.146737 -2.039856 -0.608837 9 1 0 1.169515 -2.369001 0.871649 10 6 0 -0.405200 -0.465725 1.806150 11 6 0 0.256966 2.194508 0.739521 12 1 0 2.455409 2.208769 -0.716618 13 1 0 3.789984 0.206366 -1.373589 14 1 0 0.499377 3.179338 0.366041 15 16 0 -2.207371 -0.362931 -0.426849 16 8 0 -2.222993 1.043449 -0.525860 17 8 0 -1.845041 -1.458914 -1.233228 18 1 0 -0.651585 2.182158 1.326838 19 1 0 -0.665748 -1.442815 2.184978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467746 1.472662 0.000000 4 C 2.871749 2.524986 1.486860 0.000000 5 C 2.436744 2.832828 2.526261 1.472357 0.000000 6 C 1.457934 2.439458 2.875312 2.468065 1.346871 7 H 4.600187 3.453344 2.143117 2.772769 4.219233 8 H 1.089444 2.133598 3.469321 3.959659 3.392914 9 H 2.129928 1.090169 2.188079 3.497723 3.922903 10 C 3.676283 2.443575 1.345988 2.487400 3.781551 11 C 4.214006 3.777639 2.484992 1.343973 2.440785 12 H 3.441168 3.923174 3.498114 2.186753 1.090445 13 H 2.184119 3.394588 3.962382 3.469499 2.134172 14 H 4.874007 4.661586 3.486255 2.138103 2.701642 15 S 4.816585 3.926459 3.170715 3.629454 4.667305 16 O 5.265832 4.534843 3.477265 3.364640 4.416258 17 O 4.488562 3.747931 3.534002 4.182554 4.908917 18 H 4.916694 4.218928 2.773036 2.144511 3.453582 19 H 4.043388 2.701602 2.137254 3.486310 4.662832 6 7 8 9 10 6 C 0.000000 7 H 4.919240 0.000000 8 H 2.184047 5.560565 0.000000 9 H 3.442603 3.721209 2.491903 0.000000 10 C 4.220553 1.080507 4.574528 2.641113 0.000000 11 C 3.673330 2.702709 5.300819 4.655730 2.941598 12 H 2.130450 4.921809 4.305853 5.013192 4.658365 13 H 1.088594 6.002123 2.458481 4.305864 5.306789 14 H 4.042686 3.725353 5.932865 5.611488 4.022271 15 S 5.150883 2.970934 5.613526 4.136880 2.871354 16 O 5.219029 3.073139 6.192548 5.010685 3.319676 17 O 5.037974 3.963287 5.064109 3.787653 3.506762 18 H 4.600970 2.091642 5.999957 4.923074 2.702172 19 H 4.877823 1.801855 4.764126 2.439435 1.079861 11 12 13 14 15 11 C 0.000000 12 H 2.636986 0.000000 13 H 4.571669 2.494458 0.000000 14 H 1.080806 2.437255 4.763713 0.000000 15 S 3.738164 5.332835 6.098252 4.528005 0.000000 16 O 3.012693 4.825122 6.129865 3.573347 1.409948 17 O 4.653778 5.675619 5.877615 5.437585 1.408086 18 H 1.081923 3.718847 5.560898 1.800614 3.460255 19 H 4.021301 5.612036 5.936054 5.101995 3.219378 16 17 18 19 16 O 0.000000 17 O 2.627743 0.000000 18 H 2.682997 4.608218 0.000000 19 H 3.994392 3.615954 3.725190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982531 0.6984275 0.6054567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8966976741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125472514731E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002530 -0.000009378 -0.000051267 2 6 -0.000050859 0.000034280 -0.000099787 3 6 0.000094468 0.000087147 -0.000006576 4 6 0.000215181 0.000078659 0.000042400 5 6 0.000299629 0.000017754 0.000163920 6 6 0.000186589 -0.000036781 0.000124933 7 1 0.000020770 0.000014622 0.000007597 8 1 -0.000011937 0.000003618 -0.000009008 9 1 -0.000013377 0.000017601 -0.000022285 10 6 0.000125713 0.000165564 0.000048041 11 6 0.000238244 0.000115791 -0.000008958 12 1 0.000032911 -0.000013476 0.000029707 13 1 0.000016787 -0.000009327 0.000020586 14 1 0.000026677 0.000003974 0.000006378 15 16 -0.000494798 -0.000282861 -0.000139030 16 8 -0.000609159 -0.000207854 0.000068090 17 8 -0.000104966 -0.000010829 -0.000165777 18 1 0.000021048 0.000013803 -0.000011545 19 1 0.000004549 0.000017693 0.000002582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609159 RMS 0.000143896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017879814 at pt 287 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.17569 # 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 2.533102 -1.204432 -0.278641 2 6 0 1.462149 -1.377328 0.519910 3 6 0 0.636973 -0.246395 0.976992 4 6 0 0.999126 1.104394 0.471864 5 6 0 2.200679 1.207748 -0.372890 6 6 0 2.919364 0.126549 -0.731406 7 1 0 -1.014683 0.331898 2.213782 8 1 0 3.142571 -2.042915 -0.613849 9 1 0 1.161215 -2.367679 0.862136 10 6 0 -0.400007 -0.458784 1.808214 11 6 0 0.266957 2.199307 0.738681 12 1 0 2.474624 2.209890 -0.704115 13 1 0 3.801410 0.203478 -1.364755 14 1 0 0.513589 3.183996 0.367677 15 16 0 -2.215337 -0.367963 -0.428797 16 8 0 -2.242345 1.038332 -0.523388 17 8 0 -1.848354 -1.459574 -1.238759 18 1 0 -0.644518 2.188358 1.321498 19 1 0 -0.663670 -1.435231 2.186445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467743 1.472701 0.000000 4 C 2.871763 2.525004 1.486924 0.000000 5 C 2.436802 2.832868 2.526240 1.472420 0.000000 6 C 1.457980 2.439449 2.875242 2.468066 1.346861 7 H 4.599920 3.453310 2.142905 2.772446 4.218595 8 H 1.089436 2.133597 3.469334 3.959632 3.392938 9 H 2.129927 1.090172 2.188120 3.497697 3.922940 10 C 3.676150 2.443578 1.345870 2.487355 3.781285 11 C 4.213763 3.777388 2.484988 1.343911 2.440914 12 H 3.441227 3.923197 3.498059 2.186810 1.090433 13 H 2.184139 3.394563 3.962301 3.469527 2.134173 14 H 4.873855 4.661397 3.486269 2.138070 2.701901 15 S 4.823888 3.929728 3.182247 3.648534 4.689050 16 O 5.281551 4.543915 3.491724 3.391464 4.448799 17 O 4.492669 3.749548 3.543756 4.196225 4.925343 18 H 4.916171 4.218377 2.772891 2.144393 3.453649 19 H 4.043423 2.701813 2.137237 3.486313 4.662621 6 7 8 9 10 6 C 0.000000 7 H 4.918640 0.000000 8 H 2.184082 5.560395 0.000000 9 H 3.442621 3.721450 2.491943 0.000000 10 C 4.220249 1.080505 4.574463 2.641279 0.000000 11 C 3.673247 2.702914 5.300466 4.655352 2.941801 12 H 2.130457 4.921000 4.305885 5.013215 4.658017 13 H 1.088603 6.001431 2.458498 4.305872 5.306433 14 H 4.042737 3.725343 5.932583 5.611150 4.022394 15 S 5.167326 2.985732 5.616661 4.131159 2.882340 16 O 5.245747 3.081932 6.204804 5.010470 3.327452 17 O 5.050180 3.977992 5.063609 3.780995 3.518996 18 H 4.600731 2.092758 5.999273 4.922312 2.702599 19 H 4.877616 1.801861 4.764283 2.439971 1.079826 11 12 13 14 15 11 C 0.000000 12 H 2.637341 0.000000 13 H 4.571666 2.494493 0.000000 14 H 1.080779 2.437884 4.763883 0.000000 15 S 3.757082 5.358811 6.115865 4.549486 0.000000 16 O 3.039290 4.863642 6.158885 3.604587 1.409732 17 O 4.666071 5.695520 5.890794 5.451803 1.407952 18 H 1.081935 3.719223 5.560753 1.800634 3.473583 19 H 4.021437 5.611696 5.935767 5.102070 3.222766 16 17 18 19 16 O 0.000000 17 O 2.628026 0.000000 18 H 2.698002 4.616442 0.000000 19 H 3.994236 3.624375 3.725439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979225 0.6943602 0.6018066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6057728528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126172912244E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007494 -0.000003936 -0.000043890 2 6 -0.000046565 0.000031662 -0.000098749 3 6 0.000083980 0.000077411 -0.000013646 4 6 0.000194969 0.000071113 0.000030611 5 6 0.000278479 0.000016314 0.000157606 6 6 0.000179971 -0.000035412 0.000126670 7 1 0.000019299 0.000012543 0.000006166 8 1 -0.000010265 0.000004414 -0.000007889 9 1 -0.000011806 0.000018617 -0.000022338 10 6 0.000112373 0.000148823 0.000034994 11 6 0.000206045 0.000099948 -0.000029554 12 1 0.000029655 -0.000014639 0.000029236 13 1 0.000015384 -0.000009182 0.000021686 14 1 0.000022955 0.000002888 0.000004098 15 16 -0.000456104 -0.000254940 -0.000112497 16 8 -0.000548183 -0.000193989 0.000081325 17 8 -0.000100942 0.000000245 -0.000150605 18 1 0.000019383 0.000011885 -0.000014588 19 1 0.000003880 0.000016234 0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548183 RMS 0.000131334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020629637 at pt 287 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.44143 # 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 2.533513 -1.205497 -0.280439 2 6 0 1.460007 -1.376110 0.515138 3 6 0 0.640604 -0.242587 0.976290 4 6 0 1.007758 1.107704 0.473283 5 6 0 2.213798 1.208800 -0.365431 6 6 0 2.928477 0.125526 -0.725656 7 1 0 -1.006035 0.340596 2.217123 8 1 0 3.138782 -2.045806 -0.618643 9 1 0 1.152697 -2.366349 0.851984 10 6 0 -0.394941 -0.451996 1.809877 11 6 0 0.276342 2.203852 0.736780 12 1 0 2.494241 2.210986 -0.690992 13 1 0 3.813632 0.200715 -1.354878 14 1 0 0.527120 3.188363 0.368166 15 16 0 -2.223371 -0.372940 -0.430462 16 8 0 -2.261372 1.033222 -0.520226 17 8 0 -1.851826 -1.459950 -1.244305 18 1 0 -0.638401 2.194207 1.314511 19 1 0 -0.661725 -1.427817 2.187437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467726 1.472737 0.000000 4 C 2.871746 2.524997 1.486978 0.000000 5 C 2.436857 2.832907 2.526199 1.472479 0.000000 6 C 1.458025 2.439444 2.875151 2.468054 1.346852 7 H 4.599633 3.453287 2.142706 2.772146 4.217901 8 H 1.089427 2.133597 3.469337 3.959569 3.392959 9 H 2.129933 1.090174 2.188163 3.497637 3.922974 10 C 3.676007 2.443597 1.345761 2.487310 3.780969 11 C 4.213457 3.777078 2.484979 1.343853 2.441052 12 H 3.441286 3.923219 3.497974 2.186870 1.090420 13 H 2.184160 3.394538 3.962193 3.469543 2.134176 14 H 4.873634 4.661147 3.486275 2.138038 2.702169 15 S 4.831522 3.932910 3.193477 3.667323 4.711115 16 O 5.297196 4.552528 3.505526 3.417575 4.481287 17 O 4.497220 3.751121 3.553199 4.209534 4.942059 18 H 4.915576 4.217757 2.772763 2.144293 3.453733 19 H 4.043438 2.702037 2.137220 3.486311 4.662352 6 7 8 9 10 6 C 0.000000 7 H 4.917986 0.000000 8 H 2.184116 5.560214 0.000000 9 H 3.442642 3.721731 2.491992 0.000000 10 C 4.219901 1.080504 4.574399 2.641494 0.000000 11 C 3.673143 2.703263 5.300030 4.654891 2.942055 12 H 2.130471 4.920104 4.305919 5.013234 4.657595 13 H 1.088611 6.000662 2.458520 4.305884 5.306015 14 H 4.042763 3.725451 5.932208 5.610727 4.022554 15 S 5.184317 3.000125 5.620193 4.125068 2.892841 16 O 5.272631 3.090094 6.217053 5.009582 3.334489 17 O 5.063006 3.992344 5.063679 3.774009 3.530795 18 H 4.600471 2.094215 5.998491 4.921446 2.703156 19 H 4.877350 1.801865 4.764436 2.440575 1.079793 11 12 13 14 15 11 C 0.000000 12 H 2.637738 0.000000 13 H 4.571653 2.494539 0.000000 14 H 1.080753 2.438574 4.764040 0.000000 15 S 3.775033 5.385203 6.134251 4.570108 0.000000 16 O 3.064380 4.902259 6.188326 3.634496 1.409536 17 O 4.677311 5.715787 5.904867 5.465003 1.407827 18 H 1.081952 3.719646 5.560597 1.800654 3.485298 19 H 4.021617 5.611272 5.935397 5.102178 3.225663 16 17 18 19 16 O 0.000000 17 O 2.628293 0.000000 18 H 2.710752 4.623073 0.000000 19 H 3.993372 3.632386 3.725803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981165 0.6903325 0.5981671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3256333113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126813851242E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012036 0.000001135 -0.000037123 2 6 -0.000041716 0.000029036 -0.000097836 3 6 0.000074690 0.000068289 -0.000019667 4 6 0.000176189 0.000064781 0.000019722 5 6 0.000258303 0.000015297 0.000152380 6 6 0.000173705 -0.000034434 0.000128240 7 1 0.000017988 0.000010624 0.000004911 8 1 -0.000008683 0.000005105 -0.000006917 9 1 -0.000010175 0.000019665 -0.000022427 10 6 0.000101054 0.000133246 0.000024147 11 6 0.000176172 0.000084475 -0.000048851 12 1 0.000026447 -0.000015824 0.000028941 13 1 0.000013789 -0.000009125 0.000022868 14 1 0.000019479 0.000001914 0.000002001 15 16 -0.000421073 -0.000229160 -0.000089430 16 8 -0.000492136 -0.000180220 0.000092962 17 8 -0.000097742 0.000010379 -0.000136618 18 1 0.000018287 0.000009975 -0.000017710 19 1 0.000003384 0.000014840 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492136 RMS 0.000120090 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023922043 at pt 287 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.70717 # 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 2.534230 -1.206468 -0.282081 2 6 0 1.457851 -1.374908 0.510044 3 6 0 0.644117 -0.238904 0.975220 4 6 0 1.016195 1.110873 0.474315 5 6 0 2.227167 1.209837 -0.357621 6 6 0 2.938079 0.124586 -0.719314 7 1 0 -0.997421 0.349049 2.220228 8 1 0 3.135427 -2.048506 -0.623204 9 1 0 1.144012 -2.365026 0.841176 10 6 0 -0.389983 -0.445409 1.811154 11 6 0 0.285010 2.208088 0.733706 12 1 0 2.514210 2.212061 -0.677209 13 1 0 3.826666 0.198104 -1.343891 14 1 0 0.539835 3.192390 0.367389 15 16 0 -2.231465 -0.377829 -0.431836 16 8 0 -2.279981 1.028158 -0.516337 17 8 0 -1.855479 -1.460017 -1.249851 18 1 0 -0.633374 2.199618 1.305692 19 1 0 -0.659861 -1.420622 2.187992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467694 1.472772 0.000000 4 C 2.871695 2.524963 1.487025 0.000000 5 C 2.436909 2.832948 2.526135 1.472536 0.000000 6 C 1.458071 2.439442 2.875036 2.468025 1.346844 7 H 4.599320 3.453277 2.142518 2.771866 4.217135 8 H 1.089417 2.133599 3.469329 3.959465 3.392974 9 H 2.129946 1.090173 2.188209 3.497541 3.923007 10 C 3.675849 2.443634 1.345657 2.487265 3.780595 11 C 4.213076 3.776697 2.484966 1.343799 2.441203 12 H 3.441347 3.923240 3.497856 2.186932 1.090405 13 H 2.184183 3.394514 3.962054 3.469549 2.134182 14 H 4.873333 4.660827 3.486274 2.138005 2.702451 15 S 4.839517 3.936033 3.204384 3.685735 4.733454 16 O 5.312726 4.560655 3.518599 3.442820 4.513599 17 O 4.502267 3.752682 3.562308 4.222409 4.959051 18 H 4.914892 4.217050 2.772649 2.144209 3.453834 19 H 4.043432 2.702278 2.137202 3.486305 4.662015 6 7 8 9 10 6 C 0.000000 7 H 4.917261 0.000000 8 H 2.184150 5.560019 0.000000 9 H 3.442670 3.722059 2.492053 0.000000 10 C 4.219498 1.080503 4.574334 2.641766 0.000000 11 C 3.673013 2.703775 5.299497 4.654332 2.942372 12 H 2.130491 4.919096 4.305957 5.013249 4.657084 13 H 1.088618 5.999796 2.458548 4.305902 5.305521 14 H 4.042761 3.725688 5.931725 5.610203 4.022760 15 S 5.201851 3.014077 5.624172 4.118659 2.902865 16 O 5.299603 3.097570 6.229280 5.008020 3.340764 17 O 5.076478 4.006299 5.064399 3.766746 3.542154 18 H 4.600183 2.096070 5.997588 4.920452 2.703867 19 H 4.877014 1.801867 4.764585 2.441264 1.079760 11 12 13 14 15 11 C 0.000000 12 H 2.638186 0.000000 13 H 4.571627 2.494601 0.000000 14 H 1.080729 2.439341 4.764188 0.000000 15 S 3.791846 5.411947 6.153414 4.589698 0.000000 16 O 3.087721 4.940827 6.218117 3.662818 1.409359 17 O 4.687343 5.736398 5.919880 5.477033 1.407710 18 H 1.081975 3.720126 5.560424 1.800675 3.495158 19 H 4.021848 5.610748 5.934931 5.102327 3.228135 16 17 18 19 16 O 0.000000 17 O 2.628547 0.000000 18 H 2.720923 4.627879 0.000000 19 H 3.991830 3.640029 3.726297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988604 0.6863518 0.5945503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0572657789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000520 0.000249 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127402145521E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 0.000016206 0.000005854 -0.000030825 2 6 -0.000036405 0.000026417 -0.000097152 3 6 0.000066499 0.000059786 -0.000024818 4 6 0.000158700 0.000059842 0.000009655 5 6 0.000239031 0.000014712 0.000148224 6 6 0.000167876 -0.000033806 0.000129746 7 1 0.000016814 0.000008871 0.000003804 8 1 -0.000007176 0.000005685 -0.000006067 9 1 -0.000008492 0.000020729 -0.000022560 10 6 0.000091473 0.000118808 0.000015122 11 6 0.000148710 0.000069152 -0.000067031 12 1 0.000023299 -0.000017004 0.000028814 13 1 0.000011997 -0.000009146 0.000024159 14 1 0.000016252 0.000001040 0.000000053 15 16 -0.000389505 -0.000205550 -0.000069276 16 8 -0.000440866 -0.000166596 0.000103265 17 8 -0.000095281 0.000019656 -0.000123842 18 1 0.000017836 0.000008054 -0.000020938 19 1 0.000003033 0.000013497 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440866 RMS 0.000110133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027852405 at pt 287 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.97289 # 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 2.535287 -1.207337 -0.283552 2 6 0 1.455715 -1.373736 0.504627 3 6 0 0.647507 -0.235380 0.973772 4 6 0 1.024381 1.113871 0.474922 5 6 0 2.240740 1.210858 -0.349448 6 6 0 2.948168 0.123742 -0.712349 7 1 0 -0.988854 0.357190 2.223092 8 1 0 3.132572 -2.050990 -0.627514 9 1 0 1.135221 -2.363726 0.829706 10 6 0 -0.385122 -0.439076 1.812053 11 6 0 0.292850 2.211955 0.729351 12 1 0 2.534459 2.213120 -0.662738 13 1 0 3.840517 0.195677 -1.331735 14 1 0 0.551588 3.196024 0.365228 15 16 0 -2.239604 -0.382594 -0.432907 16 8 0 -2.298068 1.023186 -0.511689 17 8 0 -1.859330 -1.459751 -1.255379 18 1 0 -0.629575 2.204495 1.294870 19 1 0 -0.658027 -1.413702 2.188141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467646 1.472804 0.000000 4 C 2.871608 2.524901 1.487065 0.000000 5 C 2.436959 2.832991 2.526046 1.472590 0.000000 6 C 1.458118 2.439444 2.874893 2.467980 1.346838 7 H 4.598975 3.453280 2.142339 2.771602 4.216277 8 H 1.089408 2.133603 3.469309 3.959316 3.392984 9 H 2.129968 1.090171 2.188259 3.497405 3.923038 10 C 3.675673 2.443693 1.345559 2.487220 3.780148 11 C 4.212607 3.776233 2.484949 1.343748 2.441368 12 H 3.441411 3.923259 3.497699 2.186996 1.090389 13 H 2.184208 3.394490 3.961879 3.469541 2.134190 14 H 4.872942 4.660427 3.486267 2.137972 2.702753 15 S 4.847895 3.939126 3.214938 3.703668 4.756000 16 O 5.328095 4.568262 3.530863 3.467029 4.545582 17 O 4.507861 3.754269 3.571054 4.234768 4.976287 18 H 4.914099 4.216238 2.772550 2.144142 3.453955 19 H 4.043402 2.702540 2.137184 3.486293 4.661601 6 7 8 9 10 6 C 0.000000 7 H 4.916447 0.000000 8 H 2.184184 5.559805 0.000000 9 H 3.442703 3.722445 2.492129 0.000000 10 C 4.219027 1.080502 4.574267 2.642106 0.000000 11 C 3.672852 2.704474 5.298849 4.653656 2.942763 12 H 2.130520 4.917949 4.305997 5.013260 4.656467 13 H 1.088624 5.998809 2.458582 4.305926 5.304936 14 H 4.042732 3.726070 5.931118 5.609562 4.023019 15 S 5.219908 3.027539 5.628649 4.111997 2.912411 16 O 5.326561 3.104290 6.241460 5.005795 3.346244 17 O 5.090615 4.019796 5.065852 3.759266 3.553055 18 H 4.599859 2.098384 5.996538 4.919301 2.704756 19 H 4.876598 1.801867 4.764734 2.442054 1.079729 11 12 13 14 15 11 C 0.000000 12 H 2.638697 0.000000 13 H 4.571586 2.494678 0.000000 14 H 1.080705 2.440203 4.764327 0.000000 15 S 3.807342 5.438954 6.173343 4.608067 0.000000 16 O 3.109052 4.979163 6.248157 3.689274 1.409199 17 O 4.696004 5.757306 5.935868 5.487725 1.407599 18 H 1.082005 3.720674 5.560228 1.800697 3.502918 19 H 4.022141 5.610108 5.934351 5.102524 3.230242 16 17 18 19 16 O 0.000000 17 O 2.628791 0.000000 18 H 2.728188 4.630633 0.000000 19 H 3.989641 3.647338 3.726941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001789 0.6824285 0.5909710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8018477424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 0.000045 0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127944498817E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 0.000020004 0.000010211 -0.000024890 2 6 -0.000030657 0.000023811 -0.000096765 3 6 0.000059269 0.000051941 -0.000029259 4 6 0.000142378 0.000056478 0.000000340 5 6 0.000220604 0.000014553 0.000145102 6 6 0.000162564 -0.000033449 0.000131285 7 1 0.000015758 0.000007291 0.000002830 8 1 -0.000005737 0.000006135 -0.000005319 9 1 -0.000006777 0.000021772 -0.000022730 10 6 0.000083383 0.000105484 0.000007578 11 6 0.000123755 0.000053766 -0.000084234 12 1 0.000020201 -0.000018141 0.000028826 13 1 0.000010001 -0.000009230 0.000025578 14 1 0.000013280 0.000000255 -0.000001771 15 16 -0.000361229 -0.000184092 -0.000051611 16 8 -0.000394181 -0.000153236 0.000112491 17 8 -0.000093496 0.000028170 -0.000112264 18 1 0.000018087 0.000006087 -0.000024293 19 1 0.000002791 0.000012194 -0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394181 RMS 0.000101438 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032513003 at pt 287 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.23859 # 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 2.536716 -1.208095 -0.284832 2 6 0 1.453636 -1.372612 0.498897 3 6 0 0.650764 -0.232055 0.971941 4 6 0 1.032250 1.116668 0.475070 5 6 0 2.254456 1.211862 -0.340913 6 6 0 2.958725 0.123011 -0.704738 7 1 0 -0.980356 0.364944 2.225705 8 1 0 3.130287 -2.053229 -0.631543 9 1 0 1.126399 -2.362468 0.817586 10 6 0 -0.380350 -0.433058 1.812582 11 6 0 0.299753 2.215392 0.723622 12 1 0 2.554886 2.214165 -0.647575 13 1 0 3.855166 0.193468 -1.318368 14 1 0 0.562234 3.199210 0.361574 15 16 0 -2.247763 -0.387196 -0.433665 16 8 0 -2.315512 1.018358 -0.506258 17 8 0 -1.863393 -1.459127 -1.260868 18 1 0 -0.627123 2.208741 1.281901 19 1 0 -0.656177 -1.407118 2.187916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467579 1.472835 0.000000 4 C 2.871479 2.524806 1.487100 0.000000 5 C 2.437008 2.833037 2.525927 1.472643 0.000000 6 C 1.458168 2.439449 2.874718 2.467916 1.346834 7 H 4.598591 3.453300 2.142168 2.771352 4.215306 8 H 1.089397 2.133610 3.469275 3.959116 3.392988 9 H 2.129999 1.090166 2.188313 3.497223 3.923069 10 C 3.675473 2.443775 1.345466 2.487173 3.779618 11 C 4.212036 3.775675 2.484928 1.343698 2.441551 12 H 3.441479 3.923278 3.497499 2.187065 1.090371 13 H 2.184236 3.394466 3.961663 3.469520 2.134201 14 H 4.872449 4.659937 3.486254 2.137938 2.703082 15 S 4.856673 3.942217 3.225098 3.721007 4.778658 16 O 5.343242 4.575319 3.542230 3.490011 4.577050 17 O 4.514047 3.755920 3.579403 4.246522 4.993714 18 H 4.913176 4.215299 2.772464 2.144089 3.454098 19 H 4.043347 2.702830 2.137163 3.486276 4.661096 6 7 8 9 10 6 C 0.000000 7 H 4.915524 0.000000 8 H 2.184219 5.559569 0.000000 9 H 3.442744 3.722901 2.492221 0.000000 10 C 4.218475 1.080502 4.574197 2.642524 0.000000 11 C 3.672656 2.705382 5.298068 4.652846 2.943241 12 H 2.130558 4.916634 4.306042 5.013266 4.655725 13 H 1.088629 5.997676 2.458623 4.305958 5.304242 14 H 4.042671 3.726611 5.930371 5.608787 4.023340 15 S 5.238445 3.040442 5.633671 4.105155 2.921465 16 O 5.353374 3.110178 6.253564 5.002928 3.350892 17 O 5.105414 4.032763 5.068120 3.751647 3.563471 18 H 4.599490 2.101220 5.995314 4.917965 2.705850 19 H 4.876090 1.801867 4.764884 2.442965 1.079698 11 12 13 14 15 11 C 0.000000 12 H 2.639281 0.000000 13 H 4.571527 2.494776 0.000000 14 H 1.080682 2.441179 4.764461 0.000000 15 S 3.821337 5.466102 6.193998 4.625019 0.000000 16 O 3.128115 5.017041 6.278314 3.713579 1.409057 17 O 4.703136 5.778441 5.952839 5.496916 1.407495 18 H 1.082044 3.721302 5.560003 1.800723 3.508352 19 H 4.022504 5.609334 5.933642 5.102775 3.232039 16 17 18 19 16 O 0.000000 17 O 2.629026 0.000000 18 H 2.732248 4.631123 0.000000 19 H 3.986840 3.654338 3.727753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020926 0.6785762 0.5874470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5607064760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128447489260E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 0.000023458 0.000014160 -0.000019190 2 6 -0.000024524 0.000021243 -0.000096709 3 6 0.000052903 0.000044794 -0.000033136 4 6 0.000127065 0.000054805 -0.000008285 5 6 0.000202978 0.000014793 0.000142961 6 6 0.000157810 -0.000033231 0.000132895 7 1 0.000014794 0.000005898 0.000001967 8 1 -0.000004364 0.000006446 -0.000004656 9 1 -0.000005050 0.000022736 -0.000022924 10 6 0.000076531 0.000093230 0.000001201 11 6 0.000101408 0.000038134 -0.000100567 12 1 0.000017179 -0.000019180 0.000028944 13 1 0.000007809 -0.000009350 0.000027121 14 1 0.000010579 -0.000000463 -0.000003489 15 16 -0.000336102 -0.000164731 -0.000036058 16 8 -0.000351856 -0.000140249 0.000120880 17 8 -0.000092317 0.000035986 -0.000101883 18 1 0.000019060 0.000004054 -0.000027765 19 1 0.000002637 0.000010927 -0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351856 RMS 0.000093981 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037948761 at pt 382 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.50428 # 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 2.538548 -1.208731 -0.285899 2 6 0 1.451656 -1.371550 0.492874 3 6 0 0.653877 -0.228967 0.969726 4 6 0 1.039737 1.119232 0.474729 5 6 0 2.268235 1.212848 -0.332029 6 6 0 2.969713 0.122408 -0.696476 7 1 0 -0.971964 0.372238 2.228046 8 1 0 3.128640 -2.055197 -0.635257 9 1 0 1.117636 -2.361270 0.804852 10 6 0 -0.375671 -0.427415 1.812746 11 6 0 0.305624 2.218341 0.716449 12 1 0 2.575359 2.215201 -0.631745 13 1 0 3.870565 0.191511 -1.303774 14 1 0 0.571640 3.201898 0.356344 15 16 0 -2.255914 -0.391595 -0.434101 16 8 0 -2.332185 1.013724 -0.500033 17 8 0 -1.867675 -1.458126 -1.266295 18 1 0 -0.626106 2.212262 1.266691 19 1 0 -0.654273 -1.400934 2.187346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.467492 1.472866 0.000000 4 C 2.871306 2.524678 1.487128 0.000000 5 C 2.437056 2.833087 2.525777 1.472695 0.000000 6 C 1.458221 2.439459 2.874507 2.467830 1.346830 7 H 4.598160 3.453338 2.142002 2.771112 4.214202 8 H 1.089387 2.133619 3.469227 3.958861 3.392987 9 H 2.130040 1.090158 2.188371 3.496990 3.923098 10 C 3.675246 2.443885 1.345375 2.487124 3.778990 11 C 4.211351 3.775008 2.484903 1.343649 2.441755 12 H 3.441552 3.923297 3.497250 2.187137 1.090351 13 H 2.184266 3.394440 3.961399 3.469484 2.134216 14 H 4.871843 4.659344 3.486235 2.137903 2.703445 15 S 4.865854 3.945334 3.234820 3.737631 4.801310 16 O 5.358097 4.581795 3.552611 3.511575 4.607792 17 O 4.520860 3.757676 3.587317 4.257580 5.011259 18 H 4.912104 4.214213 2.772389 2.144051 3.454265 19 H 4.043265 2.703153 2.137139 3.486254 4.660490 6 7 8 9 10 6 C 0.000000 7 H 4.914474 0.000000 8 H 2.184254 5.559306 0.000000 9 H 3.442794 3.723435 2.492334 0.000000 10 C 4.217830 1.080501 4.574121 2.643031 0.000000 11 C 3.672419 2.706520 5.297136 4.651882 2.943815 12 H 2.130607 4.915121 4.306092 5.013267 4.654839 13 H 1.088632 5.996373 2.458670 4.305996 5.303421 14 H 4.042578 3.727326 5.929466 5.607861 4.023731 15 S 5.257396 3.052702 5.639277 4.098226 2.930003 16 O 5.379885 3.115144 6.265554 4.999457 3.354665 17 O 5.120851 4.045114 5.071279 3.743982 3.573365 18 H 4.599068 2.104640 5.993891 4.916413 2.707173 19 H 4.875477 1.801866 4.765037 2.444013 1.079669 11 12 13 14 15 11 C 0.000000 12 H 2.639950 0.000000 13 H 4.571449 2.494895 0.000000 14 H 1.080660 2.442290 4.764591 0.000000 15 S 3.833667 5.493237 6.215310 4.640372 0.000000 16 O 3.144673 5.054196 6.308418 3.735464 1.408931 17 O 4.708599 5.799702 5.970771 5.504456 1.407396 18 H 1.082092 3.722022 5.559746 1.800752 3.511273 19 H 4.022945 5.608407 5.932787 5.103086 3.233574 16 17 18 19 16 O 0.000000 17 O 2.629252 0.000000 18 H 2.732859 4.629175 0.000000 19 H 3.983462 3.661045 3.728750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046143 0.6748110 0.5839983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3352264533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128917505774E-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 0.000026589 0.000017657 -0.000013647 2 6 -0.000018053 0.000018728 -0.000096955 3 6 0.000047301 0.000038372 -0.000036584 4 6 0.000112616 0.000054847 -0.000016248 5 6 0.000186168 0.000015373 0.000141667 6 6 0.000153604 -0.000032998 0.000134591 7 1 0.000013891 0.000004701 0.000001203 8 1 -0.000003055 0.000006605 -0.000004048 9 1 -0.000003348 0.000023549 -0.000023113 10 6 0.000070681 0.000082005 -0.000004292 11 6 0.000081750 0.000022157 -0.000116086 12 1 0.000014267 -0.000020053 0.000029125 13 1 0.000005459 -0.000009472 0.000028761 14 1 0.000008160 -0.000001137 -0.000005115 15 16 -0.000313979 -0.000147353 -0.000022298 16 8 -0.000313627 -0.000127770 0.000128644 17 8 -0.000091684 0.000043148 -0.000092681 18 1 0.000020715 0.000001947 -0.000031304 19 1 0.000002545 0.000009695 -0.000001619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313979 RMS 0.000087732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044312455 at pt 50 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 8.76995 # 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 2.540804 -1.209238 -0.286730 2 6 0 1.449817 -1.370566 0.486594 3 6 0 0.656834 -0.226153 0.967133 4 6 0 1.046780 1.121535 0.473877 5 6 0 2.281981 1.213815 -0.322829 6 6 0 2.981078 0.121949 -0.687574 7 1 0 -0.963728 0.379001 2.230085 8 1 0 3.127695 -2.056866 -0.638616 9 1 0 1.109031 -2.360150 0.791566 10 6 0 -0.371095 -0.422203 1.812545 11 6 0 0.310392 2.220748 0.707802 12 1 0 2.595724 2.216232 -0.615302 13 1 0 3.886635 0.189836 -1.287975 14 1 0 0.579700 3.204042 0.349495 15 16 0 -2.264019 -0.395753 -0.434210 16 8 0 -2.347962 1.009334 -0.493023 17 8 0 -1.872178 -1.456737 -1.271632 18 1 0 -0.626566 2.214973 1.249213 19 1 0 -0.652291 -1.395209 2.186455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467381 1.472895 0.000000 4 C 2.871085 2.524513 1.487152 0.000000 5 C 2.437104 2.833141 2.525591 1.472745 0.000000 6 C 1.458278 2.439474 2.874254 2.467721 1.346828 7 H 4.597674 3.453396 2.141841 2.770878 4.212946 8 H 1.089375 2.133631 3.469163 3.958545 3.392979 9 H 2.130093 1.090146 2.188435 3.496703 3.923126 10 C 3.674988 2.444025 1.345286 2.487071 3.778252 11 C 4.210538 3.774223 2.484874 1.343599 2.441982 12 H 3.441630 3.923315 3.496947 2.187213 1.090328 13 H 2.184298 3.394412 3.961082 3.469432 2.134233 14 H 4.871114 4.658641 3.486211 2.137866 2.703846 15 S 4.875432 3.948508 3.244058 3.753422 4.823819 16 O 5.372583 4.587668 3.561921 3.531538 4.637580 17 O 4.528323 3.759579 3.594761 4.267857 5.028828 18 H 4.910863 4.212962 2.772325 2.144025 3.454458 19 H 4.043153 2.703515 2.137112 3.486225 4.659771 6 7 8 9 10 6 C 0.000000 7 H 4.913278 0.000000 8 H 2.184291 5.559014 0.000000 9 H 3.442852 3.724059 2.492470 0.000000 10 C 4.217079 1.080500 4.574040 2.643636 0.000000 11 C 3.672137 2.707907 5.296038 4.650749 2.944498 12 H 2.130668 4.913384 4.306147 5.013263 4.653793 13 H 1.088634 5.994877 2.458725 4.306043 5.302459 14 H 4.042452 3.728223 5.928388 5.606768 4.024199 15 S 5.276670 3.064224 5.645499 4.091314 2.937987 16 O 5.405919 3.119093 6.277387 4.995437 3.357521 17 O 5.136873 4.056752 5.075391 3.736382 3.582689 18 H 4.598586 2.108692 5.992244 4.914620 2.708746 19 H 4.874749 1.801865 4.765198 2.445216 1.079640 11 12 13 14 15 11 C 0.000000 12 H 2.640713 0.000000 13 H 4.571350 2.495040 0.000000 14 H 1.080638 2.443553 4.764720 0.000000 15 S 3.844199 5.520178 6.237176 4.653972 0.000000 16 O 3.158536 5.090342 6.338274 3.754701 1.408821 17 O 4.712289 5.820964 5.989607 5.510229 1.407303 18 H 1.082151 3.722844 5.559450 1.800786 3.511560 19 H 4.023471 5.607312 5.931769 5.103463 3.234882 16 17 18 19 16 O 0.000000 17 O 2.629469 0.000000 18 H 2.729863 4.624680 0.000000 19 H 3.979539 3.667462 3.729947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077461 0.6711505 0.5806456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1267032610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000065 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129360636068E-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-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 0.000029451 0.000020640 -0.000008190 2 6 -0.000011342 0.000016314 -0.000097438 3 6 0.000042404 0.000032679 -0.000039715 4 6 0.000098937 0.000056453 -0.000023575 5 6 0.000170206 0.000016196 0.000141045 6 6 0.000149940 -0.000032560 0.000136390 7 1 0.000013016 0.000003703 0.000000517 8 1 -0.000001818 0.000006610 -0.000003478 9 1 -0.000001704 0.000024129 -0.000023259 10 6 0.000065580 0.000071738 -0.000009176 11 6 0.000064794 0.000005891 -0.000130791 12 1 0.000011506 -0.000020685 0.000029296 13 1 0.000003011 -0.000009553 0.000030437 14 1 0.000006024 -0.000001792 -0.000006667 15 16 -0.000294708 -0.000131781 -0.000010073 16 8 -0.000279198 -0.000115988 0.000135954 17 8 -0.000091537 0.000049721 -0.000084608 18 1 0.000022939 -0.000000221 -0.000034816 19 1 0.000002498 0.000008504 -0.000001854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294708 RMS 0.000082643 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051132111 at pt 101 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 9.03562 # 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 2.543499 -1.209607 -0.287303 2 6 0 1.448163 -1.369674 0.480103 3 6 0 0.659624 -0.223643 0.964175 4 6 0 1.053326 1.123555 0.472508 5 6 0 2.295587 1.214763 -0.313362 6 6 0 2.992744 0.121645 -0.678066 7 1 0 -0.955714 0.385176 2.231781 8 1 0 3.127504 -2.058217 -0.641576 9 1 0 1.100691 -2.359124 0.777821 10 6 0 -0.366645 -0.417470 1.811975 11 6 0 0.314027 2.222575 0.697701 12 1 0 2.615806 2.217264 -0.598337 13 1 0 3.903265 0.188470 -1.271033 14 1 0 0.586353 3.205611 0.341033 15 16 0 -2.272043 -0.399638 -0.433996 16 8 0 -2.362727 1.005233 -0.485254 17 8 0 -1.876894 -1.454958 -1.276855 18 1 0 -0.628489 2.216812 1.229518 19 1 0 -0.650222 -1.389996 2.185257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467247 1.472924 0.000000 4 C 2.870814 2.524311 1.487172 0.000000 5 C 2.437152 2.833201 2.525368 1.472794 0.000000 6 C 1.458338 2.439492 2.873957 2.467588 1.346827 7 H 4.597130 3.453476 2.141682 2.770647 4.211522 8 H 1.089362 2.133645 3.469082 3.958165 3.392964 9 H 2.130159 1.090131 2.188504 3.496357 3.923153 10 C 3.674695 2.444197 1.345199 2.487015 3.777395 11 C 4.209590 3.773310 2.484840 1.343548 2.442235 12 H 3.441716 3.923333 3.496586 2.187293 1.090302 13 H 2.184333 3.394381 3.960707 3.469362 2.134254 14 H 4.870254 4.657821 3.486181 2.137828 2.704291 15 S 4.885388 3.951770 3.252773 3.768281 4.846038 16 O 5.386627 4.592927 3.570096 3.549750 4.666191 17 O 4.536440 3.761673 3.601705 4.277287 5.046318 18 H 4.909440 4.211531 2.772267 2.144010 3.454678 19 H 4.043012 2.703920 2.137082 3.486190 4.658933 6 7 8 9 10 6 C 0.000000 7 H 4.911922 0.000000 8 H 2.184329 5.558688 0.000000 9 H 3.442919 3.724779 2.492631 0.000000 10 C 4.216212 1.080500 4.573952 2.644346 0.000000 11 C 3.671807 2.709554 5.294761 4.649433 2.945294 12 H 2.130741 4.911401 4.306209 5.013254 4.652573 13 H 1.088634 5.993169 2.458785 4.306097 5.301342 14 H 4.042293 3.729310 5.927129 5.605498 4.024747 15 S 5.296159 3.074902 5.652352 4.084535 2.945377 16 O 5.431296 3.121928 6.289022 4.990944 3.359418 17 O 5.153407 4.067578 5.080503 3.728971 3.591393 18 H 4.598036 2.113409 5.990355 4.912564 2.710583 19 H 4.873898 1.801867 4.765367 2.446585 1.079613 11 12 13 14 15 11 C 0.000000 12 H 2.641576 0.000000 13 H 4.571228 2.495210 0.000000 14 H 1.080617 2.444980 4.764851 0.000000 15 S 3.852856 5.546733 6.259468 4.665718 0.000000 16 O 3.169592 5.125192 6.367669 3.771139 1.408727 17 O 4.714155 5.842084 6.009254 5.514168 1.407215 18 H 1.082220 3.723775 5.559112 1.800825 3.509182 19 H 4.024087 5.606037 5.930577 5.103909 3.235985 16 17 18 19 16 O 0.000000 17 O 2.629677 0.000000 18 H 2.723224 4.617609 0.000000 19 H 3.975100 3.673576 3.731350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5114767 0.6676113 0.5774083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9361706846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129782516544E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032102 0.000023052 -0.000002756 2 6 -0.000004465 0.000014025 -0.000098026 3 6 0.000038143 0.000027713 -0.000042646 4 6 0.000085981 0.000059289 -0.000030293 5 6 0.000155176 0.000017131 0.000140831 6 6 0.000146749 -0.000031728 0.000138237 7 1 0.000012138 0.000002908 -0.000000101 8 1 -0.000000659 0.000006471 -0.000002921 9 1 -0.000000163 0.000024401 -0.000023323 10 6 0.000061000 0.000062347 -0.000013683 11 6 0.000050469 -0.000010438 -0.000144611 12 1 0.000008960 -0.000021012 0.000029399 13 1 0.000000559 -0.000009548 0.000032077 14 1 0.000004180 -0.000002444 -0.000008132 15 16 -0.000278113 -0.000117790 0.000000892 16 8 -0.000248268 -0.000105036 0.000142904 17 8 -0.000091804 0.000055699 -0.000077640 18 1 0.000025540 -0.000002406 -0.000038158 19 1 0.000002475 0.000007365 -0.000002050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278113 RMS 0.000078637 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058161696 at pt 101 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 9.30128 # 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 2.546638 -1.209834 -0.287595 2 6 0 1.446738 -1.368881 0.473462 3 6 0 0.662239 -0.221456 0.960872 4 6 0 1.059338 1.125280 0.470626 5 6 0 2.308947 1.215694 -0.303691 6 6 0 3.004630 0.121507 -0.668006 7 1 0 -0.947993 0.390722 2.233080 8 1 0 3.128108 -2.059237 -0.644091 9 1 0 1.092723 -2.358204 0.763732 10 6 0 -0.362349 -0.413250 1.811027 11 6 0 0.316540 2.223803 0.686212 12 1 0 2.635433 2.218299 -0.580969 13 1 0 3.920326 0.187431 -1.253047 14 1 0 0.591590 3.206592 0.331021 15 16 0 -2.279953 -0.403228 -0.433467 16 8 0 -2.376397 1.001450 -0.476771 17 8 0 -1.881811 -1.452796 -1.281942 18 1 0 -0.631797 2.217744 1.207743 19 1 0 -0.648073 -1.385330 2.183758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467087 1.472953 0.000000 4 C 2.870492 2.524070 1.487188 0.000000 5 C 2.437200 2.833266 2.525107 1.472842 0.000000 6 C 1.458403 2.439515 2.873615 2.467429 1.346828 7 H 4.596523 3.453577 2.141523 2.770414 4.209922 8 H 1.089349 2.133664 3.468985 3.957721 3.392944 9 H 2.130237 1.090111 2.188578 3.495953 3.923179 10 C 3.674366 2.444403 1.345113 2.486955 3.776415 11 C 4.208503 3.772265 2.484801 1.343494 2.442514 12 H 3.441810 3.923351 3.496165 2.187377 1.090273 13 H 2.184369 3.394345 3.960272 3.469274 2.134278 14 H 4.869263 4.656879 3.486147 2.137788 2.704783 15 S 4.895699 3.955152 3.260938 3.782140 4.867828 16 O 5.400170 4.597583 3.577098 3.566114 4.693432 17 O 4.545208 3.764003 3.608131 4.285829 5.063622 18 H 4.907828 4.209911 2.772214 2.144004 3.454925 19 H 4.042841 2.704370 2.137047 3.486149 4.657971 6 7 8 9 10 6 C 0.000000 7 H 4.910398 0.000000 8 H 2.184368 5.558328 0.000000 9 H 3.442996 3.725601 2.492817 0.000000 10 C 4.215224 1.080499 4.573857 2.645167 0.000000 11 C 3.671428 2.711462 5.293302 4.647930 2.946208 12 H 2.130827 4.909160 4.306278 5.013238 4.651171 13 H 1.088632 5.991239 2.458853 4.306158 5.300064 14 H 4.042100 3.730586 5.925683 5.604046 4.025379 15 S 5.315748 3.084630 5.659845 4.078009 2.952127 16 O 5.455852 3.123558 6.300426 4.986072 3.360324 17 O 5.170363 4.077493 5.086640 3.721881 3.599427 18 H 4.597417 2.118798 5.988216 4.910235 2.712689 19 H 4.872920 1.801873 4.765546 2.448128 1.079586 11 12 13 14 15 11 C 0.000000 12 H 2.642544 0.000000 13 H 4.571084 2.495409 0.000000 14 H 1.080596 2.446577 4.764986 0.000000 15 S 3.859631 5.572717 6.282042 4.675575 0.000000 16 O 3.177828 5.158490 6.396402 3.784723 1.408650 17 O 4.714208 5.862917 6.029592 5.516273 1.407132 18 H 1.082301 3.724819 5.558730 1.800872 3.504209 19 H 4.024793 5.604576 5.929206 5.104424 3.236885 16 17 18 19 16 O 0.000000 17 O 2.629874 0.000000 18 H 2.713040 4.608029 0.000000 19 H 3.970168 3.679366 3.732963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5157816 0.6642068 0.5743018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7642090162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130188160018E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034625 0.000024866 0.000002669 2 6 0.000002474 0.000011899 -0.000098555 3 6 0.000034476 0.000023424 -0.000045461 4 6 0.000073784 0.000062864 -0.000036442 5 6 0.000141182 0.000018038 0.000140731 6 6 0.000143939 -0.000030367 0.000140064 7 1 0.000011230 0.000002308 -0.000000666 8 1 0.000000415 0.000006207 -0.000002350 9 1 0.000001243 0.000024318 -0.000023267 10 6 0.000056712 0.000053740 -0.000018026 11 6 0.000038630 -0.000026423 -0.000157380 12 1 0.000006686 -0.000020991 0.000029378 13 1 -0.000001793 -0.000009423 0.000033596 14 1 0.000002613 -0.000003104 -0.000009503 15 16 -0.000263957 -0.000105125 0.000010754 16 8 -0.000220546 -0.000095131 0.000149512 17 8 -0.000092447 0.000061148 -0.000071651 18 1 0.000028281 -0.000004536 -0.000041162 19 1 0.000002454 0.000006289 -0.000002240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263957 RMS 0.000075600 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 = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064878898 at pt 101 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 9.56695 # 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 2.550217 -1.209920 -0.287587 2 6 0 1.445579 -1.368193 0.466733 3 6 0 0.664677 -0.219601 0.957248 4 6 0 1.064803 1.126709 0.468253 5 6 0 2.321966 1.216609 -0.293888 6 6 0 3.016648 0.121536 -0.657459 7 1 0 -0.940646 0.395621 2.233917 8 1 0 3.129528 -2.059924 -0.646117 9 1 0 1.085228 -2.357395 0.749427 10 6 0 -0.358245 -0.409558 1.809684 11 6 0 0.317993 2.224430 0.673454 12 1 0 2.654449 2.219344 -0.563334 13 1 0 3.937678 0.186727 -1.234142 14 1 0 0.595465 3.206990 0.319575 15 16 0 -2.287722 -0.406512 -0.432640 16 8 0 -2.388928 0.998001 -0.467637 17 8 0 -1.886915 -1.450272 -1.286878 18 1 0 -0.636350 2.217766 1.184099 19 1 0 -0.645871 -1.381227 2.181951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466903 1.472982 0.000000 4 C 2.870119 2.523792 1.487201 0.000000 5 C 2.437249 2.833337 2.524807 1.472889 0.000000 6 C 1.458471 2.439541 2.873225 2.467246 1.346830 7 H 4.595854 3.453701 2.141365 2.770177 4.208142 8 H 1.089335 2.133685 3.468870 3.957214 3.392917 9 H 2.130327 1.090087 2.188657 3.495491 3.923204 10 C 3.674000 2.444642 1.345028 2.486890 3.775310 11 C 4.207277 3.771090 2.484756 1.343437 2.442818 12 H 3.441911 3.923369 3.495686 2.187464 1.090240 13 H 2.184407 3.394305 3.959777 3.469169 2.134306 14 H 4.868141 4.655819 3.486107 2.137745 2.705321 15 S 4.906340 3.958692 3.268545 3.794970 4.889070 16 O 5.413178 4.601670 3.582925 3.580602 4.719163 17 O 4.554613 3.766617 3.614038 4.293478 5.080646 18 H 4.906027 4.208104 2.772163 2.144006 3.455198 19 H 4.042641 2.704867 2.137009 3.486103 4.656886 6 7 8 9 10 6 C 0.000000 7 H 4.908702 0.000000 8 H 2.184408 5.557933 0.000000 9 H 3.443082 3.726523 2.493029 0.000000 10 C 4.214114 1.080499 4.573754 2.646096 0.000000 11 C 3.670998 2.713625 5.291662 4.646240 2.947238 12 H 2.130926 4.906658 4.306354 5.013216 4.649588 13 H 1.088627 5.989083 2.458926 4.306225 5.298621 14 H 4.041875 3.732042 5.924054 5.602412 4.026091 15 S 5.335328 3.093309 5.667975 4.071857 2.958195 16 O 5.479460 3.123905 6.311586 4.980932 3.360222 17 O 5.187647 4.086410 5.093815 3.715244 3.606746 18 H 4.596728 2.124836 5.985830 4.907633 2.715057 19 H 4.871817 1.801883 4.765736 2.449843 1.079561 11 12 13 14 15 11 C 0.000000 12 H 2.643615 0.000000 13 H 4.570916 2.495634 0.000000 14 H 1.080576 2.448345 4.765125 0.000000 15 S 3.864590 5.597969 6.304756 4.683588 0.000000 16 O 3.183338 5.190038 6.424301 3.795515 1.408589 17 O 4.712532 5.883331 6.050490 5.516610 1.407055 18 H 1.082393 3.725975 5.558304 1.800926 3.496814 19 H 4.025589 5.602930 5.927655 5.105007 3.237567 16 17 18 19 16 O 0.000000 17 O 2.630060 0.000000 18 H 2.699553 4.596100 0.000000 19 H 3.964757 3.684797 3.734776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206249 0.6609447 0.5713358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6108102442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130581783199E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037092 0.000026093 0.000008103 2 6 0.000009384 0.000009973 -0.000098846 3 6 0.000031376 0.000019731 -0.000048230 4 6 0.000062472 0.000066572 -0.000042057 5 6 0.000128319 0.000018778 0.000140434 6 6 0.000141408 -0.000028394 0.000141799 7 1 0.000010273 0.000001873 -0.000001198 8 1 0.000001396 0.000005850 -0.000001751 9 1 0.000002489 0.000023865 -0.000023068 10 6 0.000052509 0.000045829 -0.000022377 11 6 0.000029063 -0.000041530 -0.000168861 12 1 0.000004712 -0.000020619 0.000029171 13 1 -0.000003958 -0.000009158 0.000034905 14 1 0.000001317 -0.000003760 -0.000010758 15 16 -0.000251987 -0.000093540 0.000019668 16 8 -0.000195785 -0.000086403 0.000155697 17 8 -0.000093403 0.000066070 -0.000066535 18 1 0.000030897 -0.000006528 -0.000043650 19 1 0.000002426 0.000005298 -0.000002445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251987 RMS 0.000073379 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070805476 at pt 101 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.83263 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 2.557713 -1.160200 -0.210954 2 6 0 1.468889 -1.391509 0.562296 3 6 0 0.531151 -0.325749 0.897384 4 6 0 0.802437 1.003900 0.370052 5 6 0 1.974435 1.182769 -0.477708 6 6 0 2.819764 0.158344 -0.745992 7 1 0 -1.201866 0.136324 2.108515 8 1 0 3.261582 -1.956006 -0.455327 9 1 0 1.256841 -2.383441 0.959995 10 6 0 -0.648337 -0.611852 1.552405 11 6 0 -0.104931 2.022189 0.533119 12 1 0 2.148390 2.181030 -0.880188 13 1 0 3.702994 0.290683 -1.366950 14 1 0 -0.040117 2.945148 -0.031070 15 16 0 -2.019313 -0.269640 -0.262599 16 8 0 -1.709897 1.146725 -0.421230 17 8 0 -1.773623 -1.370073 -1.138064 18 1 0 -0.842614 2.051241 1.328689 19 1 0 -0.876428 -1.619186 1.877991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355344 0.000000 3 C 2.455947 1.458588 0.000000 4 C 2.846383 2.493812 1.455899 0.000000 5 C 2.429172 2.822072 2.499915 1.457488 0.000000 6 C 1.446892 2.436908 2.858807 2.455632 1.354992 7 H 4.603841 3.443544 2.164185 2.791446 4.227586 8 H 1.090163 2.137280 3.455839 3.935695 3.392515 9 H 2.135347 1.089522 2.182806 3.468227 3.911494 10 C 3.699848 2.463904 1.379166 2.472521 3.771068 11 C 4.215557 3.759134 2.459696 1.373615 2.459707 12 H 3.432090 3.912227 3.472631 2.181817 1.090310 13 H 2.180151 3.397497 3.945604 3.455299 2.138805 14 H 4.861580 4.629878 3.447773 2.153889 2.713647 15 S 4.663146 3.755874 2.802423 3.159813 4.255089 16 O 4.855782 4.185048 2.988180 2.637867 3.684940 17 O 4.434417 3.661361 3.247406 3.813954 4.582686 18 H 4.924031 4.216981 2.779089 2.173039 3.457323 19 H 4.045700 2.698778 2.148452 3.460209 4.639794 6 7 8 9 10 6 C 0.000000 7 H 4.931755 0.000000 8 H 2.179487 5.556393 0.000000 9 H 3.437119 3.703182 2.490948 0.000000 10 C 4.231259 1.084168 4.596216 2.668180 0.000000 11 C 3.696469 2.691027 5.304382 4.631007 2.876179 12 H 2.135418 4.933294 4.305203 5.001553 4.641054 13 H 1.087750 6.013347 2.464449 4.306887 5.317075 14 H 4.056637 3.717119 5.924738 5.572986 3.940758 15 S 4.881957 2.540710 5.546965 4.086083 2.300200 16 O 4.647600 2.771031 5.860350 4.813667 2.848637 17 O 4.856849 3.624419 5.114952 3.822627 3.013269 18 H 4.615233 2.098594 6.007093 4.920371 2.679525 19 H 4.868956 1.800241 4.762452 2.444921 1.082937 11 12 13 14 15 11 C 0.000000 12 H 2.664606 0.000000 13 H 4.594417 2.495425 0.000000 14 H 1.083680 2.468692 4.779293 0.000000 15 S 3.090389 4.874110 5.854772 3.782285 0.000000 16 O 2.062313 4.020797 5.561167 2.484897 1.458421 17 O 4.133380 5.297076 5.727463 4.780335 1.427500 18 H 1.085335 3.720497 5.570332 1.814392 3.050132 19 H 3.957714 5.585582 5.928604 5.017676 2.776614 16 17 18 19 16 O 0.000000 17 O 2.617667 0.000000 18 H 2.152335 4.319379 0.000000 19 H 3.692066 3.156518 3.711456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663080 0.8141282 0.6910087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4293939060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= -0.018726 -0.009111 -0.006763 Rot= 0.999990 0.002503 -0.001693 -0.003145 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558076068899E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148453 0.000237270 -0.000062314 2 6 -0.000202289 0.000171914 0.000190194 3 6 0.000348852 0.000148164 -0.000567243 4 6 0.000166571 -0.000775365 -0.000282759 5 6 -0.000408939 0.000043923 0.000201538 6 6 0.000026144 -0.000191853 0.000126670 7 1 0.000096722 -0.000091055 0.000040791 8 1 -0.000001722 0.000005435 0.000007590 9 1 -0.000002320 0.000008345 0.000004430 10 6 -0.001602246 0.000017177 -0.001422702 11 6 -0.002431064 -0.000875636 -0.001296156 12 1 -0.000022896 -0.000003661 0.000007042 13 1 -0.000003018 0.000014528 0.000013909 14 1 -0.000149449 -0.000117327 -0.000116957 15 16 0.001208031 -0.000235403 0.001951485 16 8 0.002418264 0.001284808 0.001144028 17 8 0.000261907 0.000302194 0.000126772 18 1 0.000190670 0.000063357 0.000008825 19 1 -0.000041671 -0.000006817 -0.000075142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431064 RMS 0.000713278 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 = 0.000003712 at pt 38 Maximum DWI gradient std dev = 0.077011171 at pt 40 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 0.26574 # 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 2.558365 -1.158841 -0.211006 2 6 0 1.468127 -1.390227 0.563324 3 6 0 0.531975 -0.325164 0.893820 4 6 0 0.801635 0.999494 0.367891 5 6 0 1.971967 1.182579 -0.476432 6 6 0 2.819729 0.157717 -0.745003 7 1 0 -1.198122 0.134114 2.113716 8 1 0 3.261415 -1.955693 -0.454557 9 1 0 1.256599 -2.382303 0.960678 10 6 0 -0.660051 -0.611628 1.538989 11 6 0 -0.122937 2.013041 0.521354 12 1 0 2.146167 2.180740 -0.878842 13 1 0 3.702841 0.292340 -1.365519 14 1 0 -0.060728 2.932506 -0.049580 15 16 0 -2.015214 -0.269475 -0.256199 16 8 0 -1.694271 1.153353 -0.413344 17 8 0 -1.771890 -1.368179 -1.137329 18 1 0 -0.837586 2.053228 1.337982 19 1 0 -0.882613 -1.619569 1.867364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357109 0.000000 3 C 2.453958 1.456010 0.000000 4 C 2.842468 2.488608 1.450530 0.000000 5 C 2.428284 2.820334 2.494887 1.454675 0.000000 6 C 1.444573 2.436120 2.855300 2.453533 1.356899 7 H 4.602962 3.440379 2.166176 2.792099 4.225827 8 H 1.090216 2.138158 3.453489 3.931929 3.392920 9 H 2.136421 1.089426 2.182057 3.463371 3.909658 10 C 3.704068 2.467240 1.385362 2.470569 3.769432 11 C 4.217412 3.757057 2.456592 1.380458 2.464522 12 H 3.430556 3.910420 3.468069 2.181158 1.090231 13 H 2.179141 3.397855 3.942121 3.452792 2.139843 14 H 4.860537 4.625913 3.442922 2.157426 2.715934 15 S 4.659467 3.749849 2.795321 3.151890 4.249068 16 O 4.844800 4.174259 2.975039 2.619837 3.666897 17 O 4.433171 3.659292 3.243646 3.807176 4.578168 18 H 4.924351 4.215897 2.780238 2.176805 3.455968 19 H 4.046260 2.697979 2.150426 3.456096 4.636167 6 7 8 9 10 6 C 0.000000 7 H 4.931122 0.000000 8 H 2.178520 5.554349 0.000000 9 H 3.435757 3.699663 2.490818 0.000000 10 C 4.232893 1.084418 4.599851 2.672691 0.000000 11 C 3.702050 2.687379 5.306325 4.627653 2.865826 12 H 2.136404 4.932378 4.305099 4.999653 4.638758 13 H 1.087681 6.012450 2.465433 4.306856 5.318660 14 H 4.059569 3.715442 5.924114 5.568049 3.929838 15 S 4.878330 2.539098 5.543058 4.080392 2.275135 16 O 4.634381 2.769665 5.850358 4.805875 2.827786 17 O 4.854405 3.627035 5.113268 3.821234 2.995202 18 H 4.616031 2.101130 6.007200 4.919543 2.678317 19 H 4.867294 1.798788 4.762065 2.445418 1.083194 11 12 13 14 15 11 C 0.000000 12 H 2.671610 0.000000 13 H 4.599748 2.495225 0.000000 14 H 1.084090 2.474512 4.781906 0.000000 15 S 3.065156 4.869120 5.851699 3.757045 0.000000 16 O 2.020350 4.002646 5.547684 2.442575 1.467017 17 O 4.111316 5.292713 5.725564 4.754699 1.429247 18 H 1.085919 3.719321 5.570020 1.817131 3.053387 19 H 3.947747 5.581891 5.927337 5.007151 2.759540 16 17 18 19 16 O 0.000000 17 O 2.624557 0.000000 18 H 2.147284 4.325057 0.000000 19 H 3.680966 3.143595 3.711026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745679 0.8172398 0.6929012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7627866256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= -0.000218 -0.000117 -0.000108 Rot= 1.000000 0.000020 0.000001 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620657741683E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292447 0.000485744 -0.000111858 2 6 -0.000360450 0.000409201 0.000396576 3 6 0.000607190 0.000241137 -0.001201544 4 6 0.000144009 -0.001577415 -0.000676832 5 6 -0.000832948 0.000042991 0.000470642 6 6 0.000045486 -0.000358991 0.000293183 7 1 0.000171056 -0.000134915 0.000110132 8 1 -0.000007019 0.000008640 0.000014736 9 1 -0.000005952 0.000023797 0.000013476 10 6 -0.003648866 0.000089536 -0.003624829 11 6 -0.005664381 -0.002427271 -0.003260688 12 1 -0.000051543 -0.000007588 0.000027667 13 1 -0.000005675 0.000036331 0.000029714 14 1 -0.000436542 -0.000272610 -0.000375171 15 16 0.002933714 -0.000328590 0.004756417 16 8 0.005988787 0.003007572 0.002963282 17 8 0.000645491 0.000669129 0.000282293 18 1 0.000306740 0.000101523 0.000106963 19 1 -0.000121544 -0.000008222 -0.000214161 ------------------------------------------------------------------- Cartesian Forces: Max 0.005988787 RMS 0.001719107 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 = 0.000004405 at pt 68 Maximum DWI gradient std dev = 0.039506236 at pt 20 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.53142 # 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 2.559163 -1.157382 -0.211245 2 6 0 1.467278 -1.388852 0.564484 3 6 0 0.533413 -0.324456 0.890103 4 6 0 0.801421 0.994775 0.365735 5 6 0 1.969540 1.182496 -0.474901 6 6 0 2.819800 0.156785 -0.744032 7 1 0 -1.193145 0.131631 2.120091 8 1 0 3.261077 -1.955533 -0.454041 9 1 0 1.256285 -2.381186 0.961195 10 6 0 -0.671855 -0.611223 1.526040 11 6 0 -0.141563 2.003981 0.509652 12 1 0 2.144122 2.180396 -0.877543 13 1 0 3.702556 0.293852 -1.364418 14 1 0 -0.079438 2.920928 -0.066289 15 16 0 -2.011474 -0.269712 -0.250064 16 8 0 -1.678775 1.161002 -0.405496 17 8 0 -1.770202 -1.366690 -1.136727 18 1 0 -0.830843 2.056593 1.347910 19 1 0 -0.887619 -1.619683 1.858281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359245 0.000000 3 C 2.451611 1.452953 0.000000 4 C 2.838017 2.482850 1.444700 0.000000 5 C 2.427385 2.818585 2.489297 1.451348 0.000000 6 C 1.441815 2.435267 2.851239 2.451054 1.359211 7 H 4.601793 3.436515 2.168384 2.793041 4.223847 8 H 1.090265 2.139213 3.450694 3.927627 3.393483 9 H 2.137710 1.089322 2.181224 3.458119 3.907804 10 C 3.708898 2.470868 1.392595 2.469023 3.768044 11 C 4.219933 3.755356 2.453967 1.388679 2.470009 12 H 3.428844 3.908592 3.463126 2.180432 1.090140 13 H 2.177897 3.398326 3.938101 3.449827 2.141091 14 H 4.859613 4.622166 3.438428 2.161626 2.717982 15 S 4.656199 3.744019 2.789162 3.144918 4.243575 16 O 4.834538 4.164165 2.962927 2.602652 3.649039 17 O 4.432125 3.657306 3.240514 3.800941 4.574061 18 H 4.924707 4.214999 2.782117 2.180920 3.453814 19 H 4.046847 2.696801 2.152746 3.451947 4.632419 6 7 8 9 10 6 C 0.000000 7 H 4.930271 0.000000 8 H 2.177317 5.551802 0.000000 9 H 3.434192 3.695538 2.490635 0.000000 10 C 4.234940 1.084653 4.603894 2.677600 0.000000 11 C 3.708576 2.684219 5.308900 4.624669 2.855441 12 H 2.137607 4.931592 4.304980 4.997724 4.636817 13 H 1.087623 6.011323 2.466459 4.306802 5.320656 14 H 4.062685 3.714940 5.923619 5.563479 3.919510 15 S 4.875153 2.539365 5.539259 4.074766 2.250724 16 O 4.621714 2.770204 5.841000 4.798908 2.808113 17 O 4.852145 3.631092 5.111415 3.819699 2.977823 18 H 4.616567 2.105470 6.007328 4.919302 2.678479 19 H 4.865474 1.796940 4.761440 2.445604 1.083481 11 12 13 14 15 11 C 0.000000 12 H 2.679514 0.000000 13 H 4.605859 2.494957 0.000000 14 H 1.084601 2.480069 4.784365 0.000000 15 S 3.040299 4.864744 5.848891 3.734531 0.000000 16 O 1.977658 3.984537 5.534456 2.402141 1.477088 17 O 4.089554 5.288755 5.723663 4.731616 1.430994 18 H 1.086531 3.717309 5.569173 1.819792 3.059265 19 H 3.937809 5.578243 5.925969 4.997427 2.744192 16 17 18 19 16 O 0.000000 17 O 2.632923 0.000000 18 H 2.143712 4.332976 0.000000 19 H 3.671896 3.132576 3.711968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822857 0.8201686 0.6946312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0701483816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= -0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000008 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746954471543E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.83D-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 0.000529367 0.000842919 -0.000225510 2 6 -0.000578663 0.000760673 0.000706031 3 6 0.001082334 0.000371935 -0.002076998 4 6 0.000248975 -0.002682924 -0.001199957 5 6 -0.001370039 0.000058437 0.000919535 6 6 0.000097562 -0.000665736 0.000512448 7 1 0.000293510 -0.000189601 0.000243503 8 1 -0.000019549 0.000007935 0.000017387 9 1 -0.000014176 0.000045113 0.000019210 10 6 -0.006380175 0.000265478 -0.006512051 11 6 -0.010235776 -0.004581716 -0.005978333 12 1 -0.000086922 -0.000015565 0.000053783 13 1 -0.000013978 0.000062308 0.000040415 14 1 -0.000760251 -0.000468636 -0.000662253 15 16 0.004955483 -0.000780516 0.008361714 16 8 0.010803582 0.005818074 0.005444682 17 8 0.001157813 0.000964023 0.000422096 18 1 0.000487966 0.000189580 0.000278937 19 1 -0.000197062 -0.000001782 -0.000364639 ------------------------------------------------------------------- Cartesian Forces: Max 0.010803582 RMS 0.003091049 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 = 0.000004742 at pt 68 Maximum DWI gradient std dev = 0.017375733 at pt 11 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.79714 # 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 2.560108 -1.155838 -0.211642 2 6 0 1.466343 -1.387420 0.565760 3 6 0 0.535351 -0.323752 0.886281 4 6 0 0.801721 0.989876 0.363534 5 6 0 1.967150 1.182532 -0.473145 6 6 0 2.819965 0.155582 -0.743072 7 1 0 -1.187299 0.128907 2.127111 8 1 0 3.260598 -1.955503 -0.453739 9 1 0 1.255934 -2.380129 0.961553 10 6 0 -0.683649 -0.610689 1.513591 11 6 0 -0.160714 1.995023 0.498012 12 1 0 2.142243 2.180020 -0.876313 13 1 0 3.702152 0.295240 -1.363618 14 1 0 -0.096337 2.910423 -0.081279 15 16 0 -2.008062 -0.270303 -0.244171 16 8 0 -1.663408 1.169541 -0.397690 17 8 0 -1.768549 -1.365524 -1.136219 18 1 0 -0.822686 2.061072 1.357939 19 1 0 -0.891757 -1.619613 1.850375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361729 0.000000 3 C 2.448967 1.449437 0.000000 4 C 2.833168 2.476722 1.438692 0.000000 5 C 2.426511 2.816875 2.483340 1.447541 0.000000 6 C 1.438669 2.434377 2.846755 2.448251 1.361903 7 H 4.600369 3.432037 2.170733 2.794220 4.221612 8 H 1.090303 2.140432 3.447497 3.922916 3.394208 9 H 2.139192 1.089218 2.180274 3.452661 3.905988 10 C 3.714239 2.474703 1.400647 2.467946 3.766894 11 C 4.223080 3.754041 2.451933 1.398101 2.476104 12 H 3.427003 3.906794 3.457992 2.179602 1.090038 13 H 2.176452 3.398924 3.933678 3.446459 2.142537 14 H 4.858824 4.618667 3.434398 2.166303 2.719769 15 S 4.653322 3.738372 2.783834 3.138827 4.238569 16 O 4.824944 4.154711 2.951787 2.586233 3.631365 17 O 4.431261 3.655371 3.237862 3.795188 4.570306 18 H 4.924976 4.214178 2.784621 2.185178 3.450781 19 H 4.047514 2.695326 2.155312 3.447897 4.628619 6 7 8 9 10 6 C 0.000000 7 H 4.929181 0.000000 8 H 2.175902 5.548814 0.000000 9 H 3.432458 3.690958 2.490389 0.000000 10 C 4.237335 1.084930 4.608253 2.682843 0.000000 11 C 3.715950 2.681460 5.312049 4.622090 2.845101 12 H 2.139021 4.930869 4.304862 4.995823 4.635230 13 H 1.087583 6.009958 2.467527 4.306739 5.322996 14 H 4.065949 3.715375 5.923257 5.559323 3.909830 15 S 4.872384 2.540866 5.535575 4.069252 2.227030 16 O 4.609559 2.772042 5.832227 4.792729 2.789649 17 O 4.850030 3.636001 5.109419 3.818058 2.961128 18 H 4.616714 2.111358 6.007351 4.919558 2.679901 19 H 4.863555 1.794784 4.760653 2.445601 1.083817 11 12 13 14 15 11 C 0.000000 12 H 2.688234 0.000000 13 H 4.612664 2.494631 0.000000 14 H 1.085209 2.485319 4.786659 0.000000 15 S 3.015831 4.860938 5.846328 3.714599 0.000000 16 O 1.934371 3.966500 5.521472 2.363578 1.488457 17 O 4.068061 5.285142 5.721749 4.710936 1.432699 18 H 1.087218 3.714409 5.567693 1.822176 3.067113 19 H 3.927965 5.574692 5.924560 4.988507 2.730183 16 17 18 19 16 O 0.000000 17 O 2.642543 0.000000 18 H 2.140998 4.342470 0.000000 19 H 3.664508 3.122991 3.714123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894849 0.8229284 0.6962061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3548542554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= -0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955888266441E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=9.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000878967 0.001315141 -0.000411475 2 6 -0.000868847 0.001202699 0.001130496 3 6 0.001803905 0.000462066 -0.003172549 4 6 0.000522381 -0.004036942 -0.001894059 5 6 -0.002008865 0.000127271 0.001549626 6 6 0.000190890 -0.001137924 0.000787780 7 1 0.000465759 -0.000262236 0.000430356 8 1 -0.000039441 0.000002860 0.000014712 9 1 -0.000024615 0.000068295 0.000020409 10 6 -0.009701726 0.000507637 -0.009893951 11 6 -0.016071075 -0.007242891 -0.009353749 12 1 -0.000126723 -0.000026893 0.000081455 13 1 -0.000029034 0.000091187 0.000043715 14 1 -0.001092076 -0.000677299 -0.000950739 15 16 0.007103169 -0.001740965 0.012616591 16 8 0.016721667 0.009834758 0.008476229 17 8 0.001788424 0.001165079 0.000542155 18 1 0.000750827 0.000340431 0.000497436 19 1 -0.000263587 0.000007726 -0.000514439 ------------------------------------------------------------------- Cartesian Forces: Max 0.016721667 RMS 0.004791761 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 = 0.000003859 at pt 69 Maximum DWI gradient std dev = 0.009308550 at pt 15 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.06289 # 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 2.561182 -1.154235 -0.212152 2 6 0 1.465340 -1.385963 0.567135 3 6 0 0.537608 -0.323194 0.882425 4 6 0 0.802378 0.984976 0.361229 5 6 0 1.964796 1.182689 -0.471214 6 6 0 2.820204 0.154169 -0.742111 7 1 0 -1.180920 0.125957 2.134321 8 1 0 3.260009 -1.955574 -0.453601 9 1 0 1.255588 -2.379159 0.961781 10 6 0 -0.695325 -0.610086 1.501600 11 6 0 -0.180263 1.986114 0.486411 12 1 0 2.140492 2.179632 -0.875171 13 1 0 3.701648 0.296536 -1.363073 14 1 0 -0.111663 2.900871 -0.094748 15 16 0 -2.004930 -0.271189 -0.238463 16 8 0 -1.648133 1.178849 -0.389933 17 8 0 -1.766910 -1.364599 -1.135779 18 1 0 -0.813377 2.066429 1.367604 19 1 0 -0.895317 -1.619460 1.843265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364498 0.000000 3 C 2.446135 1.445535 0.000000 4 C 2.828140 2.470479 1.432849 0.000000 5 C 2.425696 2.815243 2.477274 1.443353 0.000000 6 C 1.435224 2.433472 2.842048 2.445244 1.364903 7 H 4.598713 3.427050 2.173090 2.795576 4.219127 8 H 1.090322 2.141773 3.443994 3.918001 3.395081 9 H 2.140826 1.089119 2.179170 3.447240 3.904255 10 C 3.719931 2.478646 1.409188 2.467343 3.765937 11 C 4.226737 3.753056 2.450524 1.408380 2.482704 12 H 3.425089 3.905066 3.452899 2.178632 1.089929 13 H 2.174860 3.399643 3.929055 3.442809 2.144139 14 H 4.858165 4.615406 3.430891 2.171184 2.721316 15 S 4.650789 3.732892 2.779136 3.133458 4.233989 16 O 4.815934 4.145836 2.941512 2.570377 3.613846 17 O 4.430544 3.653466 3.235502 3.789825 4.566832 18 H 4.925033 4.213349 2.787626 2.189291 3.446809 19 H 4.048279 2.693647 2.157961 3.444080 4.624835 6 7 8 9 10 6 C 0.000000 7 H 4.927845 0.000000 8 H 2.174324 5.545445 0.000000 9 H 3.430601 3.686059 2.490067 0.000000 10 C 4.239961 1.085310 4.612788 2.688324 0.000000 11 C 3.723989 2.679012 5.315637 4.619876 2.834811 12 H 2.140610 4.930152 4.304761 4.993998 4.633942 13 H 1.087569 6.008355 2.468640 4.306681 5.325569 14 H 4.069311 3.716478 5.923006 5.555568 3.900744 15 S 4.869960 2.542995 5.531999 4.063878 2.204027 16 O 4.597830 2.774658 5.823961 4.787291 2.772369 17 O 4.848015 3.641249 5.107301 3.816357 2.945055 18 H 4.616334 2.118579 6.007143 4.920219 2.682466 19 H 4.861587 1.792418 4.759758 2.445516 1.084236 11 12 13 14 15 11 C 0.000000 12 H 2.697639 0.000000 13 H 4.620011 2.494254 0.000000 14 H 1.085924 2.490271 4.788794 0.000000 15 S 2.991700 4.857616 5.843979 3.696901 0.000000 16 O 1.890581 3.948506 5.508688 2.326636 1.500952 17 O 4.046755 5.281787 5.719804 4.692315 1.434355 18 H 1.088018 3.710552 5.565480 1.824052 3.076314 19 H 3.918229 5.571277 5.923152 4.980301 2.717106 16 17 18 19 16 O 0.000000 17 O 2.653210 0.000000 18 H 2.138586 4.352942 0.000000 19 H 3.658475 3.114374 3.717357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962164 0.8255479 0.6976444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6218374889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126136586929E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.53D-07 Max=7.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001318476 0.001848575 -0.000637764 2 6 -0.001199870 0.001669509 0.001635446 3 6 0.002625642 0.000382309 -0.004354370 4 6 0.000880708 -0.005401548 -0.002765982 5 6 -0.002683614 0.000266061 0.002296807 6 6 0.000316961 -0.001717825 0.001104125 7 1 0.000657200 -0.000350189 0.000621993 8 1 -0.000064092 -0.000006251 0.000007705 9 1 -0.000032655 0.000088278 0.000017698 10 6 -0.013232054 0.000760638 -0.013424336 11 6 -0.022624672 -0.010205181 -0.013095002 12 1 -0.000166700 -0.000038766 0.000106929 13 1 -0.000049853 0.000121439 0.000039742 14 1 -0.001398711 -0.000872930 -0.001209858 15 16 0.009187691 -0.003122230 0.017182022 16 8 0.023228069 0.014718348 0.011777643 17 8 0.002497160 0.001309251 0.000658141 18 1 0.001069484 0.000535441 0.000704859 19 1 -0.000329168 0.000015071 -0.000665799 ------------------------------------------------------------------- Cartesian Forces: Max 0.023228069 RMS 0.006670955 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 = 0.000001563 at pt 71 Maximum DWI gradient std dev = 0.005941379 at pt 12 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 1.32865 # 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 2.562360 -1.152607 -0.212722 2 6 0 1.464308 -1.384519 0.568582 3 6 0 0.539964 -0.322910 0.878605 4 6 0 0.803192 0.980262 0.358763 5 6 0 1.962495 1.182954 -0.469161 6 6 0 2.820495 0.152628 -0.741135 7 1 0 -1.174362 0.122809 2.141279 8 1 0 3.259340 -1.955722 -0.453577 9 1 0 1.255290 -2.378293 0.961917 10 6 0 -0.706787 -0.609461 1.489968 11 6 0 -0.200077 1.977150 0.474804 12 1 0 2.138838 2.179252 -0.874112 13 1 0 3.701062 0.297782 -1.362723 14 1 0 -0.125719 2.892077 -0.106960 15 16 0 -2.002006 -0.272298 -0.232865 16 8 0 -1.632899 1.188786 -0.382212 17 8 0 -1.765262 -1.363819 -1.135374 18 1 0 -0.803226 2.072390 1.376472 19 1 0 -0.898616 -1.619310 1.836541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367457 0.000000 3 C 2.443251 1.441367 0.000000 4 C 2.823189 2.464404 1.427509 0.000000 5 C 2.424962 2.813720 2.471375 1.438932 0.000000 6 C 1.431605 2.432576 2.837344 2.442185 1.368103 7 H 4.596857 3.421695 2.175299 2.797018 4.216417 8 H 1.090315 2.143180 3.440318 3.913127 3.396077 9 H 2.142549 1.089031 2.177896 3.442104 3.902640 10 C 3.725786 2.482604 1.417838 2.467160 3.765103 11 C 4.230736 3.752305 2.449692 1.419085 2.489686 12 H 3.423169 3.903437 3.448076 2.177500 1.089813 13 H 2.173194 3.400462 3.924456 3.439032 2.145833 14 H 4.857614 4.612355 3.427917 2.175962 2.722670 15 S 4.648526 3.727558 2.774805 3.128589 4.229759 16 O 4.807394 4.137463 2.931931 2.554812 3.596450 17 O 4.429922 3.651577 3.233213 3.784721 4.563558 18 H 4.924765 4.212436 2.790966 2.192956 3.441899 19 H 4.049154 2.691887 2.160510 3.440603 4.621136 6 7 8 9 10 6 C 0.000000 7 H 4.926265 0.000000 8 H 2.172652 5.541776 0.000000 9 H 3.428676 3.680980 2.489660 0.000000 10 C 4.242679 1.085842 4.617353 2.693947 0.000000 11 C 3.732458 2.676742 5.319487 4.617928 2.824512 12 H 2.142322 4.929384 4.304694 4.992282 4.632858 13 H 1.087584 6.006530 2.469807 4.306638 5.328233 14 H 4.072706 3.717939 5.922831 5.552160 3.892118 15 S 4.867794 2.545125 5.528508 4.058657 2.181611 16 O 4.586411 2.777511 5.816101 4.782506 2.756163 17 O 4.846050 3.646324 5.105078 3.814645 2.929478 18 H 4.615312 2.126860 6.006597 4.921171 2.685983 19 H 4.859626 1.789939 4.758825 2.445472 1.084761 11 12 13 14 15 11 C 0.000000 12 H 2.707571 0.000000 13 H 4.627707 2.493836 0.000000 14 H 1.086770 2.494967 4.790779 0.000000 15 S 2.967787 4.854677 5.841794 3.680974 0.000000 16 O 1.846340 3.930520 5.496038 2.290972 1.514368 17 O 4.025487 5.278598 5.717806 4.675294 1.435962 18 H 1.088974 3.705710 5.562467 1.825232 3.086194 19 H 3.908556 5.568019 5.921788 4.972642 2.704506 16 17 18 19 16 O 0.000000 17 O 2.664688 0.000000 18 H 2.135903 4.363761 0.000000 19 H 3.653414 3.106224 3.721479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025784 0.8280672 0.6989741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8778049622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= -0.000040 -0.000048 -0.000010 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166651255737E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001782326 0.002345131 -0.000839431 2 6 -0.001499344 0.002069517 0.002145331 3 6 0.003280992 0.000035078 -0.005427667 4 6 0.001126652 -0.006458598 -0.003765548 5 6 -0.003285441 0.000460773 0.003043454 6 6 0.000451425 -0.002276412 0.001432160 7 1 0.000822986 -0.000443627 0.000759074 8 1 -0.000088722 -0.000017846 -0.000001067 9 1 -0.000033243 0.000100404 0.000013568 10 6 -0.016435366 0.000966691 -0.016709278 11 6 -0.028989688 -0.013193363 -0.016764265 12 1 -0.000201681 -0.000047464 0.000127803 13 1 -0.000073600 0.000151288 0.000031292 14 1 -0.001648385 -0.001034648 -0.001413924 15 16 0.011047109 -0.004653580 0.021627638 16 8 0.029534221 0.019783329 0.014942149 17 8 0.003224151 0.001463212 0.000787697 18 1 0.001390020 0.000734412 0.000834518 19 1 -0.000404411 0.000015703 -0.000823506 ------------------------------------------------------------------- Cartesian Forces: Max 0.029534221 RMS 0.008495871 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 = 0.000003311 at pt 27 Maximum DWI gradient std dev = 0.004622922 at pt 12 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.59443 # 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 2.563613 -1.150991 -0.213298 2 6 0 1.463289 -1.383124 0.570075 3 6 0 0.542215 -0.322982 0.874870 4 6 0 0.803959 0.975876 0.356094 5 6 0 1.960267 1.183311 -0.467035 6 6 0 2.820818 0.151043 -0.740135 7 1 0 -1.167928 0.119494 2.147619 8 1 0 3.258625 -1.955927 -0.453621 9 1 0 1.255081 -2.377540 0.962003 10 6 0 -0.717970 -0.608848 1.478567 11 6 0 -0.220024 1.968023 0.463142 12 1 0 2.137259 2.178902 -0.873113 13 1 0 3.700412 0.299014 -1.362507 14 1 0 -0.138779 2.883846 -0.118181 15 16 0 -1.999215 -0.273559 -0.227291 16 8 0 -1.617662 1.199209 -0.374516 17 8 0 -1.763579 -1.363090 -1.134973 18 1 0 -0.792555 2.078683 1.384192 19 1 0 -0.901932 -1.619223 1.829842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370501 0.000000 3 C 2.440442 1.437073 0.000000 4 C 2.818537 2.458736 1.422909 0.000000 5 C 2.424330 2.812326 2.465867 1.434440 0.000000 6 C 1.427937 2.431708 2.832838 2.439218 1.371389 7 H 4.594830 3.416110 2.177215 2.798444 4.213517 8 H 1.090284 2.144595 3.436609 3.908515 3.397165 9 H 2.144297 1.088954 2.176461 3.437446 3.901167 10 C 3.731636 2.486514 1.426266 2.467298 3.764326 11 C 4.234909 3.751688 2.449333 1.429811 2.496933 12 H 3.421305 3.901930 3.443695 2.176215 1.089691 13 H 2.171522 3.401350 3.920070 3.435283 2.147547 14 H 4.857147 4.609485 3.425441 2.180377 2.723878 15 S 4.646448 3.722346 2.770571 3.123974 4.225807 16 O 4.799217 4.129522 2.922857 2.539275 3.579160 17 O 4.429340 3.649694 3.230786 3.779721 4.560409 18 H 4.924087 4.211380 2.794461 2.195911 3.436097 19 H 4.050144 2.690172 2.162816 3.437519 4.617578 6 7 8 9 10 6 C 0.000000 7 H 4.924450 0.000000 8 H 2.170965 5.537887 0.000000 9 H 3.426739 3.675846 2.489164 0.000000 10 C 4.245361 1.086543 4.621826 2.699638 0.000000 11 C 3.741124 2.674517 5.323423 4.616137 2.814125 12 H 2.144096 4.928513 4.304677 4.990697 4.631876 13 H 1.087625 6.004494 2.471034 4.306615 5.330855 14 H 4.076058 3.719495 5.922691 5.549039 3.883810 15 S 4.865800 2.546709 5.525076 4.053591 2.159620 16 O 4.575197 2.780145 5.808555 4.778291 2.740881 17 O 4.844088 3.650789 5.102766 3.812968 2.914235 18 H 4.613569 2.135918 6.005638 4.922294 2.690221 19 H 4.857725 1.787421 4.757920 2.445587 1.085401 11 12 13 14 15 11 C 0.000000 12 H 2.717873 0.000000 13 H 4.635559 2.493378 0.000000 14 H 1.087782 2.499443 4.792608 0.000000 15 S 2.943962 4.852017 5.839717 3.666379 0.000000 16 O 1.801704 3.912522 5.483465 2.256281 1.528497 17 O 4.004104 5.275492 5.715729 4.659432 1.437528 18 H 1.090124 3.699902 5.558627 1.825606 3.096118 19 H 3.898872 5.564926 5.920498 4.965363 2.691958 16 17 18 19 16 O 0.000000 17 O 2.676744 0.000000 18 H 2.132446 4.374343 0.000000 19 H 3.648975 3.098091 3.726268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086887 0.8305278 0.7002247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1296550838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216146719339E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002194677 0.002713049 -0.000952143 2 6 -0.001693295 0.002323836 0.002579617 3 6 0.003542922 -0.000573653 -0.006245658 4 6 0.001072427 -0.007000097 -0.004800559 5 6 -0.003718034 0.000677008 0.003670399 6 6 0.000566977 -0.002680084 0.001741679 7 1 0.000925506 -0.000530564 0.000801888 8 1 -0.000108187 -0.000029551 -0.000008436 9 1 -0.000023138 0.000102313 0.000011388 10 6 -0.018872394 0.001080926 -0.019441950 11 6 -0.034247113 -0.015905831 -0.019921796 12 1 -0.000227423 -0.000050017 0.000143896 13 1 -0.000096565 0.000179089 0.000022716 14 1 -0.001816462 -0.001149155 -0.001547863 15 16 0.012590577 -0.006028907 0.025582105 16 8 0.034839405 0.024273887 0.017562466 17 8 0.003911083 0.001695619 0.000945988 18 1 0.001654187 0.000895052 0.000843681 19 1 -0.000495153 0.000007079 -0.000987418 ------------------------------------------------------------------- Cartesian Forces: Max 0.034839405 RMS 0.010038244 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 = 0.000005451 at pt 28 Maximum DWI gradient std dev = 0.003863026 at pt 25 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 1.86021 # 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 2.564915 -1.149418 -0.213835 2 6 0 1.462320 -1.381808 0.571594 3 6 0 0.544203 -0.323441 0.871227 4 6 0 0.804507 0.971886 0.353190 5 6 0 1.958127 1.183745 -0.464874 6 6 0 2.821156 0.149488 -0.739096 7 1 0 -1.161850 0.116026 2.153083 8 1 0 3.257894 -1.956171 -0.453696 9 1 0 1.255001 -2.376905 0.962080 10 6 0 -0.728859 -0.608276 1.467259 11 6 0 -0.239976 1.958662 0.451393 12 1 0 2.135740 2.178603 -0.872143 13 1 0 3.699710 0.300266 -1.362369 14 1 0 -0.151022 2.876037 -0.128631 15 16 0 -1.996484 -0.274917 -0.221658 16 8 0 -1.602412 1.209992 -0.366847 17 8 0 -1.761835 -1.362329 -1.134547 18 1 0 -0.781654 2.085073 1.390519 19 1 0 -0.905487 -1.619244 1.822883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373542 0.000000 3 C 2.437801 1.432780 0.000000 4 C 2.814335 2.453629 1.419152 0.000000 5 C 2.423811 2.811076 2.460885 1.430018 0.000000 6 C 1.424330 2.430887 2.828660 2.436452 1.374665 7 H 4.592649 3.410408 2.178739 2.799762 4.210460 8 H 1.090231 2.145972 3.432979 3.904317 3.398322 9 H 2.146014 1.088889 2.174902 3.433379 3.899847 10 C 3.737359 2.490348 1.434249 2.467645 3.763558 11 C 4.239116 3.751133 2.449326 1.440249 2.504336 12 H 3.419544 3.900564 3.439848 2.174808 1.089568 13 H 2.169902 3.402278 3.916016 3.431678 2.149220 14 H 4.856734 4.606781 3.423408 2.184257 2.724962 15 S 4.644477 3.717228 2.766197 3.119378 4.222060 16 O 4.791330 4.121975 2.914138 2.523570 3.561984 17 O 4.428748 3.647804 3.228039 3.774657 4.557309 18 H 4.922947 4.210145 2.797946 2.197986 3.429471 19 H 4.051252 2.688607 2.164799 3.434826 4.614202 6 7 8 9 10 6 C 0.000000 7 H 4.922413 0.000000 8 H 2.169330 5.533845 0.000000 9 H 3.424836 3.670744 2.488578 0.000000 10 C 4.247918 1.087406 4.626131 2.705356 0.000000 11 C 3.749787 2.672248 5.327307 4.614423 2.803598 12 H 2.145880 4.927506 4.304727 4.989261 4.630921 13 H 1.087686 6.002259 2.472325 4.306612 5.333335 14 H 4.079287 3.720975 5.922551 5.546166 3.875720 15 S 4.863899 2.547321 5.521679 4.048671 2.137859 16 O 4.564120 2.782248 5.801267 4.774587 2.726378 17 O 4.842084 3.654317 5.100381 3.811366 2.899143 18 H 4.611072 2.145506 6.004226 4.923492 2.694960 19 H 4.855926 1.784914 4.757108 2.445964 1.086150 11 12 13 14 15 11 C 0.000000 12 H 2.728397 0.000000 13 H 4.643397 2.492884 0.000000 14 H 1.088999 2.503699 4.794251 0.000000 15 S 2.920136 4.849553 5.837694 3.652793 0.000000 16 O 1.756774 3.894523 5.470938 2.222383 1.543155 17 O 3.982492 5.272395 5.713545 4.644387 1.439059 18 H 1.091491 3.693180 5.553967 1.825141 3.105556 19 H 3.889126 5.562002 5.919306 4.958344 2.679111 16 17 18 19 16 O 0.000000 17 O 2.689166 0.000000 18 H 2.127850 4.384210 0.000000 19 H 3.644886 3.089616 3.731519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146617 0.8329662 0.7014217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3833178154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= -0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272577203409E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-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 0.002502757 0.002905722 -0.000940023 2 6 -0.001742835 0.002394569 0.002886261 3 6 0.003332109 -0.001340836 -0.006768934 4 6 0.000642869 -0.007018579 -0.005774025 5 6 -0.003938834 0.000879424 0.004102327 6 6 0.000645656 -0.002850220 0.002013157 7 1 0.000948533 -0.000601773 0.000744129 8 1 -0.000118691 -0.000038827 -0.000011788 9 1 -0.000001816 0.000094319 0.000014027 10 6 -0.020349815 0.001077402 -0.021465781 11 6 -0.037741639 -0.018049311 -0.022234264 12 1 -0.000241781 -0.000045380 0.000156748 13 1 -0.000115349 0.000203678 0.000018117 14 1 -0.001887786 -0.001208854 -0.001608683 15 16 0.013788724 -0.007038933 0.028821862 16 8 0.038536360 0.027610161 0.019326756 17 8 0.004519000 0.002048965 0.001140209 18 1 0.001821457 0.000990084 0.000730179 19 1 -0.000598919 -0.000011609 -0.001150273 ------------------------------------------------------------------- Cartesian Forces: Max 0.038536360 RMS 0.011140301 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 = 0.000006607 at pt 28 Maximum DWI gradient std dev = 0.003244451 at pt 24 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 2.12599 # 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 2.566253 -1.147903 -0.214294 2 6 0 1.461431 -1.380594 0.573127 3 6 0 0.545824 -0.324287 0.867647 4 6 0 0.804705 0.968291 0.350020 5 6 0 1.956077 1.184243 -0.462698 6 6 0 2.821499 0.148019 -0.738003 7 1 0 -1.156284 0.112402 2.157513 8 1 0 3.257181 -1.956436 -0.453769 9 1 0 1.255085 -2.376388 0.962189 10 6 0 -0.739488 -0.607776 1.455901 11 6 0 -0.259798 1.949052 0.439547 12 1 0 2.134273 2.178372 -0.871166 13 1 0 3.698967 0.301569 -1.362253 14 1 0 -0.162530 2.868571 -0.138482 15 16 0 -1.993748 -0.276332 -0.215874 16 8 0 -1.587177 1.221025 -0.359233 17 8 0 -1.759998 -1.361459 -1.134069 18 1 0 -0.770756 2.091379 1.395314 19 1 0 -0.909448 -1.619410 1.815441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376520 0.000000 3 C 2.435379 1.428588 0.000000 4 C 2.810654 2.449148 1.416232 0.000000 5 C 2.423412 2.809982 2.456480 1.425764 0.000000 6 C 1.420857 2.430124 2.824868 2.433947 1.377864 7 H 4.590329 3.404666 2.179822 2.800902 4.207272 8 H 1.090163 2.147283 3.429505 3.900608 3.399532 9 H 2.147662 1.088832 2.173272 3.429938 3.898691 10 C 3.742888 2.494109 1.441678 2.468095 3.762768 11 C 4.243253 3.750602 2.449564 1.450198 2.511788 12 H 3.417922 3.899351 3.436559 2.173325 1.089445 13 H 2.168368 3.403224 3.912347 3.428287 2.150809 14 H 4.856342 4.604241 3.421754 2.187519 2.725906 15 S 4.642547 3.712166 2.761475 3.114588 4.218449 16 O 4.783703 4.114818 2.905670 2.507591 3.544955 17 O 4.428097 3.645887 3.224812 3.769345 4.554180 18 H 4.921322 4.208711 2.801296 2.199101 3.422093 19 H 4.052485 2.687275 2.166443 3.432488 4.611032 6 7 8 9 10 6 C 0.000000 7 H 4.920167 0.000000 8 H 2.167796 5.529698 0.000000 9 H 3.423002 3.665730 2.487908 0.000000 10 C 4.250302 1.088410 4.630235 2.711099 0.000000 11 C 3.758288 2.669902 5.331040 4.612749 2.792928 12 H 2.147637 4.926347 4.304855 4.987986 4.629942 13 H 1.087757 5.999833 2.473682 4.306628 5.335614 14 H 4.082310 3.722312 5.922374 5.543528 3.867806 15 S 4.862026 2.546650 5.518296 4.043882 2.116094 16 O 4.553156 2.783653 5.794221 4.771372 2.712527 17 O 4.839991 3.656673 5.097930 3.809870 2.883995 18 H 4.607818 2.155442 6.002348 4.924690 2.700016 19 H 4.854261 1.782447 4.756437 2.446683 1.086995 11 12 13 14 15 11 C 0.000000 12 H 2.739002 0.000000 13 H 4.651075 2.492353 0.000000 14 H 1.090455 2.507688 4.795651 0.000000 15 S 2.896289 4.847219 5.835679 3.640022 0.000000 16 O 1.711726 3.876567 5.458458 2.189236 1.558182 17 O 3.960600 5.269238 5.711220 4.629930 1.440564 18 H 1.093081 3.685606 5.548515 1.823868 3.114111 19 H 3.879311 5.559248 5.918225 4.951532 2.665671 16 17 18 19 16 O 0.000000 17 O 2.701752 0.000000 18 H 2.121908 4.393003 0.000000 19 H 3.640961 3.080517 3.737071 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206013 0.8354134 0.7025848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6434656939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333270182332E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002685841 0.002923860 -0.000798621 2 6 -0.001649788 0.002284917 0.003048277 3 6 0.002703469 -0.002131766 -0.007043110 4 6 -0.000113857 -0.006650435 -0.006612034 5 6 -0.003957931 0.001042563 0.004315372 6 6 0.000682102 -0.002773347 0.002239603 7 1 0.000895818 -0.000653059 0.000604933 8 1 -0.000118181 -0.000043538 -0.000009475 9 1 0.000029016 0.000078660 0.000023213 10 6 -0.020887740 0.000946242 -0.022745957 11 6 -0.039119301 -0.019355327 -0.023488779 12 1 -0.000244531 -0.000034179 0.000168556 13 1 -0.000127620 0.000224237 0.000020465 14 1 -0.001855838 -0.001209553 -0.001601434 15 16 0.014632732 -0.007605698 0.031256675 16 8 0.040244231 0.029451822 0.020030738 17 8 0.005031779 0.002532482 0.001368065 18 1 0.001876502 0.001011773 0.000524343 19 1 -0.000706702 -0.000039656 -0.001300829 ------------------------------------------------------------------- Cartesian Forces: Max 0.040244231 RMS 0.011720344 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 = 0.000007105 at pt 19 Maximum DWI gradient std dev = 0.002859480 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 2.39178 # 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 2.567623 -1.146452 -0.214641 2 6 0 1.460639 -1.379501 0.574671 3 6 0 0.547005 -0.325504 0.864058 4 6 0 0.804455 0.965034 0.346539 5 6 0 1.954107 1.184799 -0.460517 6 6 0 2.821843 0.146679 -0.736830 7 1 0 -1.151334 0.108590 2.160818 8 1 0 3.256518 -1.956702 -0.453807 9 1 0 1.255370 -2.375992 0.962374 10 6 0 -0.749942 -0.607381 1.444324 11 6 0 -0.279335 1.939237 0.427613 12 1 0 2.132849 2.178226 -0.870135 13 1 0 3.698195 0.302954 -1.362103 14 1 0 -0.173294 2.861419 -0.147874 15 16 0 -1.990945 -0.277782 -0.209831 16 8 0 -1.572026 1.232214 -0.351731 17 8 0 -1.758026 -1.360403 -1.133511 18 1 0 -0.760023 2.097479 1.398527 19 1 0 -0.913955 -1.619767 1.807316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379398 0.000000 3 C 2.433197 1.424564 0.000000 4 C 2.807500 2.445295 1.414070 0.000000 5 C 2.423136 2.809050 2.452642 1.421737 0.000000 6 C 1.417567 2.429432 2.821469 2.431717 1.380944 7 H 4.587873 3.398924 2.180454 2.801824 4.203973 8 H 1.090084 2.148513 3.426228 3.897398 3.400787 9 H 2.149219 1.088781 2.171624 3.427103 3.897703 10 C 3.748200 2.497826 1.448528 2.468557 3.761943 11 C 4.247250 3.750087 2.449974 1.459535 2.519169 12 H 3.416458 3.898302 3.433802 2.171811 1.089327 13 H 2.166941 3.404174 3.909060 3.425133 2.152290 14 H 4.855936 4.601871 3.420426 2.190140 2.726653 15 S 4.640599 3.707110 2.756213 3.109405 4.214905 16 O 4.776352 4.108082 2.897399 2.491310 3.528129 17 O 4.427339 3.643907 3.220942 3.763577 4.550923 18 H 4.919210 4.207074 2.804429 2.199250 3.414019 19 H 4.053853 2.686231 2.167777 3.430452 4.608084 6 7 8 9 10 6 C 0.000000 7 H 4.917718 0.000000 8 H 2.166393 5.525473 0.000000 9 H 3.421257 3.660826 2.487159 0.000000 10 C 4.252492 1.089538 4.634144 2.716899 0.000000 11 C 3.766496 2.667518 5.334557 4.611127 2.782164 12 H 2.149341 4.925031 4.305066 4.986879 4.628911 13 H 1.087833 5.997223 2.475101 4.306661 5.337665 14 H 4.085037 3.723532 5.922119 5.541138 3.860077 15 S 4.860126 2.544447 5.514904 4.039198 2.094029 16 O 4.542331 2.784317 5.787438 4.768668 2.699213 17 O 4.837752 3.657680 5.095411 3.808505 2.868538 18 H 4.603817 2.165616 6.000010 4.925849 2.705267 19 H 4.852751 1.780037 4.755948 2.447810 1.087929 11 12 13 14 15 11 C 0.000000 12 H 2.749527 0.000000 13 H 4.658459 2.491784 0.000000 14 H 1.092177 2.511316 4.796720 0.000000 15 S 2.872476 4.844962 5.833635 3.627985 0.000000 16 O 1.666826 3.858728 5.446063 2.156923 1.573441 17 O 3.938434 5.265944 5.708708 4.615911 1.442049 18 H 1.094886 3.677235 5.542301 1.821870 3.121514 19 H 3.869474 5.556664 5.917262 4.944935 2.651361 16 17 18 19 16 O 0.000000 17 O 2.714302 0.000000 18 H 2.114577 4.400474 0.000000 19 H 3.637078 3.070535 3.742823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266051 0.8378975 0.7037280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9137372656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= -0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 -0.000012 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395275526964E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002745998 0.002796284 -0.000542362 2 6 -0.001440974 0.002022828 0.003070982 3 6 0.001775893 -0.002834977 -0.007146867 4 6 -0.001073796 -0.006074909 -0.007268156 5 6 -0.003811443 0.001150242 0.004318412 6 6 0.000679159 -0.002478529 0.002422131 7 1 0.000782734 -0.000684799 0.000413839 8 1 -0.000105891 -0.000042090 -0.000000499 9 1 0.000066414 0.000058170 0.000039810 10 6 -0.020608608 0.000688706 -0.023306337 11 6 -0.038228288 -0.019586368 -0.023554575 12 1 -0.000236517 -0.000017860 0.000181397 13 1 -0.000131823 0.000240241 0.000031546 14 1 -0.001720766 -0.001149150 -0.001534306 15 16 0.015098923 -0.007747741 0.032867324 16 8 0.039741104 0.029638347 0.019543982 17 8 0.005449991 0.003130706 0.001619286 18 1 0.001824516 0.000967170 0.000271601 19 1 -0.000806627 -0.000076269 -0.001427209 ------------------------------------------------------------------- Cartesian Forces: Max 0.039741104 RMS 0.011746481 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= -0.0023810942 Current lowest Hessian eigenvalue = 0.0002675689 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007318 at pt 19 Maximum DWI gradient std dev = 0.002621484 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 2.65756 # 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 2.569033 -1.145057 -0.214840 2 6 0 1.459957 -1.378545 0.576237 3 6 0 0.547681 -0.327089 0.860349 4 6 0 0.803674 0.962017 0.342673 5 6 0 1.952195 1.185408 -0.458326 6 6 0 2.822185 0.145503 -0.735542 7 1 0 -1.147071 0.104514 2.162939 8 1 0 3.255947 -1.956942 -0.453766 9 1 0 1.255904 -2.375718 0.962690 10 6 0 -0.760360 -0.607137 1.432310 11 6 0 -0.298378 1.929332 0.415630 12 1 0 2.131462 2.178187 -0.868987 13 1 0 3.697406 0.304462 -1.361853 14 1 0 -0.183230 2.854604 -0.156937 15 16 0 -1.988014 -0.279264 -0.203386 16 8 0 -1.557082 1.243465 -0.344446 17 8 0 -1.755852 -1.359067 -1.132837 18 1 0 -0.749542 2.103310 1.400174 19 1 0 -0.919150 -1.620382 1.798279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382161 0.000000 3 C 2.431248 1.420749 0.000000 4 C 2.804830 2.442025 1.412556 0.000000 5 C 2.422982 2.808286 2.449328 1.417957 0.000000 6 C 1.414482 2.428816 2.818435 2.429738 1.383884 7 H 4.585269 3.393182 2.180644 2.802514 4.200573 8 H 1.089998 2.149658 3.423160 3.894647 3.402082 9 H 2.150677 1.088732 2.170008 3.424822 3.896887 10 C 3.753308 2.501547 1.454832 2.468958 3.761074 11 C 4.251048 3.749611 2.450515 1.468176 2.526321 12 H 3.415161 3.897426 3.431526 2.170302 1.089215 13 H 2.165633 3.405126 3.906124 3.422202 2.153646 14 H 4.855471 4.599691 3.419397 2.192140 2.727103 15 S 4.638578 3.701990 2.750195 3.103624 4.211354 16 O 4.769346 4.101843 2.889325 2.474776 3.511604 17 O 4.426415 3.641805 3.216215 3.757092 4.547410 18 H 4.916614 4.205243 2.807318 2.198486 3.405282 19 H 4.055367 2.685521 2.168851 3.428658 4.605360 6 7 8 9 10 6 C 0.000000 7 H 4.915065 0.000000 8 H 2.165138 5.521170 0.000000 9 H 3.419617 3.656014 2.486341 0.000000 10 C 4.254489 1.090785 4.637885 2.722819 0.000000 11 C 3.774276 2.665207 5.337809 4.609612 2.771415 12 H 2.150980 4.923563 4.305366 4.985950 4.627811 13 H 1.087909 5.994422 2.476582 4.306715 5.339479 14 H 4.087363 3.724756 5.921742 5.539038 3.852589 15 S 4.858151 2.540465 5.511481 4.034583 2.071265 16 O 4.531717 2.784294 5.780987 4.766548 2.686327 17 O 4.835287 3.657160 5.092811 3.807294 2.852435 18 H 4.599079 2.176011 5.997223 4.926956 2.710659 19 H 4.851410 1.777692 4.755672 2.449408 1.088950 11 12 13 14 15 11 C 0.000000 12 H 2.759763 0.000000 13 H 4.665398 2.491173 0.000000 14 H 1.094176 2.514429 4.797331 0.000000 15 S 2.848850 4.842744 5.831533 3.616702 0.000000 16 O 1.622488 3.841121 5.433828 2.125653 1.588805 17 O 3.916064 5.262414 5.705944 4.602233 1.443521 18 H 1.096879 3.668090 5.535340 1.819271 3.127599 19 H 3.859734 5.554248 5.916421 4.938618 2.635855 16 17 18 19 16 O 0.000000 17 O 2.726581 0.000000 18 H 2.105981 4.406457 0.000000 19 H 3.633159 3.059379 3.748751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327742 0.8404477 0.7048612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1970608628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= -0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455565390121E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002696024 0.002560805 -0.000192049 2 6 -0.001152366 0.001644418 0.002967573 3 6 0.000675594 -0.003382466 -0.007154408 4 6 -0.002085327 -0.005446104 -0.007712949 5 6 -0.003537053 0.001191604 0.004131345 6 6 0.000644766 -0.002012948 0.002563968 7 1 0.000628626 -0.000700208 0.000200853 8 1 -0.000081624 -0.000033272 0.000016105 9 1 0.000107069 0.000035703 0.000064014 10 6 -0.019644229 0.000311273 -0.023175025 11 6 -0.035029017 -0.018545576 -0.022350819 12 1 -0.000218758 0.000002003 0.000196872 13 1 -0.000126756 0.000251182 0.000052425 14 1 -0.001487856 -0.001027567 -0.001415796 15 16 0.015129182 -0.007531299 0.033646832 16 8 0.036902150 0.028117994 0.017783538 17 8 0.005783035 0.003813673 0.001876922 18 1 0.001682653 0.000871446 0.000019131 19 1 -0.000886115 -0.000120661 -0.001518534 ------------------------------------------------------------------- Cartesian Forces: Max 0.036902150 RMS 0.011215508 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 = 0.000007442 at pt 29 Maximum DWI gradient std dev = 0.002562109 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.92332 # 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 2.570505 -1.143700 -0.214837 2 6 0 1.459394 -1.377745 0.577842 3 6 0 0.547768 -0.329069 0.856343 4 6 0 0.802276 0.959101 0.338299 5 6 0 1.950309 1.186070 -0.456106 6 6 0 2.822530 0.144526 -0.734076 7 1 0 -1.143558 0.100028 2.163807 8 1 0 3.255530 -1.957115 -0.453580 9 1 0 1.256754 -2.375569 0.963220 10 6 0 -0.770940 -0.607114 1.419552 11 6 0 -0.316606 1.919554 0.403673 12 1 0 2.130106 2.178284 -0.867625 13 1 0 3.696622 0.306151 -1.361409 14 1 0 -0.192151 2.848203 -0.165800 15 16 0 -1.984883 -0.280793 -0.196325 16 8 0 -1.542564 1.254672 -0.337555 17 8 0 -1.753372 -1.357321 -1.132001 18 1 0 -0.739321 2.108871 1.400317 19 1 0 -0.925209 -1.621363 1.788012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384805 0.000000 3 C 2.429509 1.417161 0.000000 4 C 2.802564 2.439269 1.411568 0.000000 5 C 2.422949 2.807702 2.446485 1.414417 0.000000 6 C 1.411614 2.428287 2.815718 2.427951 1.386669 7 H 4.582474 3.387397 2.180406 2.802991 4.197076 8 H 1.089908 2.150722 3.420293 3.892279 3.403412 9 H 2.152036 1.088684 2.168467 3.423025 3.896252 10 C 3.758245 2.505342 1.460652 2.469240 3.760159 11 C 4.254585 3.749225 2.451195 1.476022 2.533007 12 H 3.414039 3.896738 3.429676 2.168823 1.089111 13 H 2.164448 3.406081 3.903487 3.419443 2.154864 14 H 4.854891 4.597743 3.418671 2.193561 2.727105 15 S 4.636434 3.696713 2.743130 3.097001 4.207721 16 O 4.762834 4.096258 2.881513 2.458133 3.495558 17 O 4.425238 3.639484 3.210305 3.749523 4.543448 18 H 4.913542 4.203249 2.809992 2.196902 3.395877 19 H 4.057041 2.685180 2.169722 3.427049 4.602863 6 7 8 9 10 6 C 0.000000 7 H 4.912185 0.000000 8 H 2.164038 5.516749 0.000000 9 H 3.418091 3.651231 2.485464 0.000000 10 C 4.256302 1.092158 4.641507 2.728959 0.000000 11 C 3.781452 2.663193 5.340749 4.608322 2.760883 12 H 2.152547 4.921951 4.305756 4.985209 4.626628 13 H 1.087982 5.991408 2.478122 4.306794 5.341058 14 H 4.089146 3.726219 5.921182 5.537310 3.845458 15 S 4.856058 2.534379 5.508010 4.029993 2.047242 16 O 4.521472 2.783742 5.775011 4.765171 2.673775 17 O 4.832470 3.654872 5.090099 3.806263 2.835208 18 H 4.593590 2.186727 5.993998 4.928039 2.716237 19 H 4.850241 1.775411 4.755633 2.451545 1.090075 11 12 13 14 15 11 C 0.000000 12 H 2.769394 0.000000 13 H 4.671679 2.490517 0.000000 14 H 1.096439 2.516789 4.797298 0.000000 15 S 2.825716 4.840541 5.829359 3.606305 0.000000 16 O 1.579386 3.823943 5.421904 2.095819 1.604134 17 O 3.893649 5.258497 5.702824 4.588833 1.444992 18 H 1.099012 3.658141 5.527614 1.816240 3.132281 19 H 3.850309 5.551997 5.915698 4.932725 2.618708 16 17 18 19 16 O 0.000000 17 O 2.738264 0.000000 18 H 2.096438 4.410829 0.000000 19 H 3.629151 3.046646 3.754931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392261 0.8430990 0.7059895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4957747388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= -0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511172282432E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002551716 0.002253854 0.000232119 2 6 -0.000820548 0.001184357 0.002748797 3 6 -0.000486674 -0.003745154 -0.007119110 4 6 -0.002995441 -0.004865768 -0.007919373 5 6 -0.003159783 0.001157106 0.003770722 6 6 0.000590884 -0.001428706 0.002665817 7 1 0.000453347 -0.000703921 -0.000006921 8 1 -0.000045101 -0.000016111 0.000041865 9 1 0.000147596 0.000013757 0.000095493 10 6 -0.018084513 -0.000178706 -0.022344589 11 6 -0.029588840 -0.016109370 -0.019854848 12 1 -0.000191865 0.000023911 0.000215919 13 1 -0.000110891 0.000256217 0.000083874 14 1 -0.001167949 -0.000848175 -0.001253410 15 16 0.014618716 -0.007032846 0.033555186 16 8 0.031705616 0.024927234 0.014727998 17 8 0.006042679 0.004541648 0.002116429 18 1 0.001473004 0.000743167 -0.000191900 19 1 -0.000931950 -0.000172494 -0.001564069 ------------------------------------------------------------------- Cartesian Forces: Max 0.033555186 RMS 0.010154199 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 = 0.000007439 at pt 29 Maximum DWI gradient std dev = 0.002791206 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.18904 # 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 2.572082 -1.142351 -0.214539 2 6 0 1.458966 -1.377139 0.579512 3 6 0 0.547118 -0.331529 0.851757 4 6 0 0.800142 0.956096 0.333211 5 6 0 1.948415 1.186782 -0.453838 6 6 0 2.822891 0.143804 -0.732336 7 1 0 -1.140873 0.094857 2.163312 8 1 0 3.255380 -1.957144 -0.453122 9 1 0 1.258033 -2.375558 0.964099 10 6 0 -0.781943 -0.607438 1.405621 11 6 0 -0.333458 1.910295 0.391895 12 1 0 2.128784 2.178565 -0.865894 13 1 0 3.695894 0.308110 -1.360611 14 1 0 -0.199699 2.842379 -0.174599 15 16 0 -1.981480 -0.282406 -0.188322 16 8 0 -1.528880 1.265674 -0.331381 17 8 0 -1.750401 -1.354954 -1.130933 18 1 0 -0.729300 2.114227 1.399036 19 1 0 -0.932367 -1.622911 1.776033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387324 0.000000 3 C 2.427941 1.413819 0.000000 4 C 2.800586 2.436945 1.410989 0.000000 5 C 2.423032 2.807323 2.444070 1.411097 0.000000 6 C 1.408976 2.427860 2.813260 2.426257 1.389271 7 H 4.579399 3.381473 2.179747 2.803309 4.193504 8 H 1.089819 2.151707 3.417604 3.890178 3.404765 9 H 2.153302 1.088632 2.167042 3.421637 3.895823 10 C 3.763049 2.509297 1.466048 2.469352 3.759212 11 C 4.257766 3.749028 2.452073 1.482898 2.538835 12 H 3.413102 3.896266 3.428201 2.167389 1.089017 13 H 2.163394 3.407050 3.901089 3.416767 2.155918 14 H 4.854116 4.596106 3.418309 2.194451 2.726421 15 S 4.634125 3.691162 2.734590 3.089223 4.203937 16 O 4.757113 4.091627 2.874133 2.441692 3.480345 17 O 4.423668 3.636778 3.202663 3.740313 4.538735 18 H 4.909995 4.201163 2.812558 2.194640 3.385773 19 H 4.058876 2.685245 2.170445 3.425580 4.600609 6 7 8 9 10 6 C 0.000000 7 H 4.909033 0.000000 8 H 2.163097 5.512121 0.000000 9 H 3.416703 3.646342 2.484549 0.000000 10 C 4.257941 1.093685 4.645063 2.735450 0.000000 11 C 3.787734 2.661889 5.343304 4.607471 2.750956 12 H 2.154037 4.920222 4.306238 4.984688 4.625357 13 H 1.088053 5.988140 2.479710 4.306915 5.342405 14 H 4.090163 3.728339 5.920352 5.536107 3.838925 15 S 4.853822 2.525694 5.504504 4.025394 2.021184 16 O 4.511903 2.782959 5.769794 4.764842 2.661511 17 O 4.829095 3.650415 5.087230 3.805452 2.816167 18 H 4.587306 2.198036 5.990345 4.929181 2.722182 19 H 4.849243 1.773186 4.755846 2.454295 1.091337 11 12 13 14 15 11 C 0.000000 12 H 2.777884 0.000000 13 H 4.676959 2.489815 0.000000 14 H 1.098903 2.518010 4.796331 0.000000 15 S 2.803670 4.838362 5.827138 3.597112 0.000000 16 O 1.538732 3.807568 5.410591 2.068163 1.619218 17 O 3.871509 5.253958 5.699181 4.575681 1.446469 18 H 1.101187 3.647286 5.519063 1.813011 3.135523 19 H 3.841624 5.549923 5.915080 4.927533 2.599285 16 17 18 19 16 O 0.000000 17 O 2.748827 0.000000 18 H 2.086555 4.413458 0.000000 19 H 3.625044 3.031738 3.761590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461054 0.8458922 0.7071092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8110170845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= -0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559423952528E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002330358 0.001907613 0.000711006 2 6 -0.000482541 0.000673788 0.002417289 3 6 -0.001609167 -0.003918460 -0.007068296 4 6 -0.003657774 -0.004377921 -0.007849109 5 6 -0.002688066 0.001037008 0.003244418 6 6 0.000536472 -0.000783004 0.002721971 7 1 0.000277726 -0.000700787 -0.000182862 8 1 0.000004404 0.000010109 0.000079461 9 1 0.000184249 -0.000005567 0.000132940 10 6 -0.015955694 -0.000775609 -0.020738769 11 6 -0.022214248 -0.012322200 -0.016181840 12 1 -0.000155675 0.000046245 0.000238203 13 1 -0.000081735 0.000253659 0.000126535 14 1 -0.000782186 -0.000621686 -0.001054718 15 16 0.013402887 -0.006311932 0.032478001 16 8 0.024363849 0.020257049 0.010506580 17 8 0.006237215 0.005261504 0.002300753 18 1 0.001218353 0.000602210 -0.000330927 19 1 -0.000928429 -0.000232021 -0.001550638 ------------------------------------------------------------------- Cartesian Forces: Max 0.032478001 RMS 0.008651614 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 = 0.000007036 at pt 29 Maximum DWI gradient std dev = 0.003426160 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 3.45463 # 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 2.573833 -1.140966 -0.213771 2 6 0 1.458698 -1.376810 0.581264 3 6 0 0.545466 -0.334642 0.846133 4 6 0 0.797110 0.952747 0.327104 5 6 0 1.946493 1.187527 -0.451523 6 6 0 2.823305 0.143428 -0.730161 7 1 0 -1.139125 0.088518 2.161314 8 1 0 3.255735 -1.956883 -0.452120 9 1 0 1.259924 -2.375710 0.965559 10 6 0 -0.793620 -0.608359 1.390026 11 6 0 -0.347894 1.902288 0.380611 12 1 0 2.127541 2.179117 -0.863535 13 1 0 3.695353 0.310462 -1.359163 14 1 0 -0.205201 2.837461 -0.183447 15 16 0 -1.977767 -0.284154 -0.178915 16 8 0 -1.516830 1.276155 -0.326520 17 8 0 -1.746627 -1.351616 -1.129533 18 1 0 -0.719402 2.119520 1.396420 19 1 0 -0.940869 -1.625406 1.761679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389686 0.000000 3 C 2.426485 1.410767 0.000000 4 C 2.798736 2.434981 1.410704 0.000000 5 C 2.423213 2.807209 2.442087 1.408000 0.000000 6 C 1.406615 2.427573 2.811016 2.424515 1.391611 7 H 4.575884 3.375268 2.178672 2.803610 4.189963 8 H 1.089735 2.152605 3.415068 3.888184 3.406087 9 H 2.154476 1.088575 2.165796 3.420592 3.895659 10 C 3.767701 2.513474 1.471017 2.469267 3.758289 11 C 4.260420 3.749203 2.453295 1.488465 2.543137 12 H 3.412377 3.896076 3.427085 2.166022 1.088936 13 H 2.162492 3.408044 3.898882 3.414065 2.156748 14 H 4.853023 4.594934 3.418446 2.194866 2.724690 15 S 4.631674 3.685249 2.723963 3.079922 4.199998 16 O 4.752758 4.088528 2.867550 2.426136 3.466712 17 O 4.421467 3.633397 3.192363 3.728603 4.532779 18 H 4.906004 4.199157 2.815247 2.191941 3.374982 19 H 4.060814 2.685722 2.171057 3.424244 4.598665 6 7 8 9 10 6 C 0.000000 7 H 4.905558 0.000000 8 H 2.162316 5.507132 0.000000 9 H 3.415507 3.641111 2.483645 0.000000 10 C 4.259405 1.095398 4.648579 2.742397 0.000000 11 C 3.792612 2.662089 5.345352 4.607441 2.742434 12 H 2.155436 4.918478 4.306806 4.984455 4.624040 13 H 1.088122 5.984580 2.481299 4.307107 5.343515 14 H 4.090056 3.731864 5.919121 5.535699 3.833501 15 S 4.851494 2.513737 5.501109 4.020830 1.992207 16 O 4.503640 2.782528 5.765907 4.766125 2.649709 17 O 4.824825 3.643174 5.084178 3.804935 2.794429 18 H 4.580181 2.210476 5.986307 4.930564 2.728896 19 H 4.848407 1.771030 4.756287 2.457693 1.092791 11 12 13 14 15 11 C 0.000000 12 H 2.784297 0.000000 13 H 4.680659 2.489087 0.000000 14 H 1.101395 2.517464 4.793991 0.000000 15 S 2.783897 4.836317 5.825019 3.589776 0.000000 16 O 1.502827 3.792778 5.400534 2.044142 1.633651 17 O 3.850309 5.248429 5.694768 4.562832 1.447956 18 H 1.103212 3.635386 5.509627 1.809923 3.137326 19 H 3.834527 5.548088 5.914541 4.923606 2.576824 16 17 18 19 16 O 0.000000 17 O 2.757320 0.000000 18 H 2.077421 4.414116 0.000000 19 H 3.620961 3.013854 3.769208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535581 0.8488566 0.7081944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1395883043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= -0.000016 -0.000058 -0.000230 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598477925480E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002058033 0.001552955 0.001217864 2 6 -0.000182346 0.000147233 0.001967199 3 6 -0.002565753 -0.003906801 -0.006994538 4 6 -0.003938966 -0.003964857 -0.007449305 5 6 -0.002122255 0.000825079 0.002560194 6 6 0.000514702 -0.000153001 0.002717208 7 1 0.000128646 -0.000695215 -0.000295368 8 1 0.000067637 0.000044980 0.000132877 9 1 0.000211874 -0.000020493 0.000172113 10 6 -0.013230683 -0.001470030 -0.018193535 11 6 -0.013807706 -0.007626341 -0.011788281 12 1 -0.000109742 0.000066160 0.000260543 13 1 -0.000035609 0.000240461 0.000180223 14 1 -0.000375376 -0.000375601 -0.000833096 15 16 0.011257369 -0.005386810 0.030196172 16 8 0.015680526 0.014659732 0.005624049 17 8 0.006363019 0.005892434 0.002369634 18 1 0.000941692 0.000469464 -0.000384202 19 1 -0.000855063 -0.000299351 -0.001459750 ------------------------------------------------------------------- Cartesian Forces: Max 0.030196172 RMS 0.006922880 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 = 0.000005848 at pt 33 Maximum DWI gradient std dev = 0.004441445 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 3.71985 # 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 2.575848 -1.139507 -0.212235 2 6 0 1.458620 -1.376920 0.583027 3 6 0 0.542449 -0.338631 0.838853 4 6 0 0.793057 0.948779 0.319681 5 6 0 1.944606 1.188241 -0.449269 6 6 0 2.823870 0.143537 -0.727346 7 1 0 -1.138324 0.080272 2.157918 8 1 0 3.257073 -1.956064 -0.450007 9 1 0 1.262662 -2.376071 0.967929 10 6 0 -0.805824 -0.610339 1.372731 11 6 0 -0.358283 1.896713 0.370368 12 1 0 2.126537 2.180050 -0.860200 13 1 0 3.695345 0.313306 -1.356526 14 1 0 -0.207623 2.833984 -0.192343 15 16 0 -1.973944 -0.286044 -0.167707 16 8 0 -1.507804 1.285514 -0.323889 17 8 0 -1.741592 -1.346800 -1.127713 18 1 0 -0.709735 2.124945 1.392570 19 1 0 -0.950575 -1.629510 1.744495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391763 0.000000 3 C 2.425056 1.408140 0.000000 4 C 2.796822 2.433352 1.410592 0.000000 5 C 2.423440 2.807466 2.440623 1.405237 0.000000 6 C 1.404655 2.427504 2.808976 2.422578 1.393499 7 H 4.571713 3.368651 2.177249 2.804221 4.186822 8 H 1.089665 2.153370 3.412687 3.886118 3.407232 9 H 2.155536 1.088509 2.164839 3.419851 3.895872 10 C 3.771981 2.517734 1.475361 2.469045 3.757584 11 C 4.262298 3.750071 2.455110 1.492224 2.545002 12 H 3.411919 3.896287 3.426349 2.164790 1.088874 13 H 2.161791 3.409057 3.896853 3.411272 2.157247 14 H 4.851468 4.594483 3.419278 2.194887 2.721502 15 S 4.629361 3.679145 2.710749 3.068978 4.196168 16 O 4.750726 4.087875 2.862404 2.412785 3.456055 17 O 4.418299 3.628898 3.178150 3.713365 4.524907 18 H 4.901745 4.197640 2.818471 2.189256 3.363824 19 H 4.062580 2.686453 2.171560 3.423144 4.597216 6 7 8 9 10 6 C 0.000000 7 H 4.901809 0.000000 8 H 2.161691 5.501587 0.000000 9 H 3.414638 3.635166 2.482866 0.000000 10 C 4.260673 1.097278 4.651933 2.749601 0.000000 11 C 3.795352 2.665194 5.346748 4.608821 2.736848 12 H 2.156689 4.917054 4.307413 4.984634 4.622877 13 H 1.088190 5.980801 2.482720 4.307411 5.344389 14 H 4.088360 3.738029 5.917354 5.536483 3.830230 15 S 4.849407 2.498195 5.498381 4.016652 1.960260 16 O 4.497809 2.783611 5.764355 4.769851 2.639234 17 O 4.819217 3.632608 5.081058 3.804820 2.769523 18 H 4.572351 2.224890 5.982082 4.932527 2.737043 19 H 4.847693 1.769045 4.756761 2.461468 1.094473 11 12 13 14 15 11 C 0.000000 12 H 2.787276 0.000000 13 H 4.682013 2.488420 0.000000 14 H 1.103548 2.514353 4.789813 0.000000 15 S 2.768450 4.834781 5.823517 3.585397 0.000000 16 O 1.475451 3.781039 5.392985 2.026212 1.646655 17 O 3.831210 5.241437 5.689341 4.550488 1.449415 18 H 1.104765 3.622492 5.499482 1.807430 3.137763 19 H 3.830572 5.546692 5.914003 4.922001 2.551215 16 17 18 19 16 O 0.000000 17 O 2.762222 0.000000 18 H 2.070698 4.412434 0.000000 19 H 3.617469 2.992526 3.778596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615663 0.8519264 0.7091631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4652376321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628204251531E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-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 0.001792063 0.001224690 0.001693951 2 6 0.000023898 -0.000337471 0.001399765 3 6 -0.003156054 -0.003713308 -0.006829560 4 6 -0.003765717 -0.003547084 -0.006698467 5 6 -0.001493737 0.000536409 0.001768664 6 6 0.000578062 0.000340466 0.002632095 7 1 0.000044801 -0.000688563 -0.000305077 8 1 0.000142037 0.000083877 0.000204441 9 1 0.000222467 -0.000029760 0.000201094 10 6 -0.009943584 -0.002216036 -0.014564871 11 6 -0.006321114 -0.003188564 -0.007728705 12 1 -0.000056323 0.000077770 0.000272985 13 1 0.000029513 0.000213310 0.000240886 14 1 -0.000034378 -0.000165771 -0.000621599 15 16 0.008025808 -0.004224569 0.026484450 16 8 0.007543360 0.009325785 0.001254379 17 8 0.006388769 0.006313439 0.002235571 18 1 0.000672698 0.000365332 -0.000366745 19 1 -0.000692570 -0.000369952 -0.001273256 ------------------------------------------------------------------- Cartesian Forces: Max 0.026484450 RMS 0.005313964 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 = 0.000003883 at pt 33 Maximum DWI gradient std dev = 0.004970629 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 3.98443 # 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 2.578242 -1.137979 -0.209595 2 6 0 1.458725 -1.377676 0.584527 3 6 0 0.537964 -0.343575 0.829504 4 6 0 0.788134 0.944124 0.310983 5 6 0 1.942949 1.188772 -0.447361 6 6 0 2.824809 0.144197 -0.723752 7 1 0 -1.137820 0.069403 2.154264 8 1 0 3.260127 -1.954364 -0.445876 9 1 0 1.266299 -2.376692 0.971350 10 6 0 -0.817352 -0.613993 1.355290 11 6 0 -0.363611 1.894424 0.361465 12 1 0 2.126083 2.181369 -0.855742 13 1 0 3.696533 0.316551 -1.351996 14 1 0 -0.206400 2.832261 -0.201278 15 16 0 -1.970761 -0.287893 -0.154999 16 8 0 -1.503025 1.293161 -0.324098 17 8 0 -1.734905 -1.340075 -1.125563 18 1 0 -0.700774 2.130669 1.387563 19 1 0 -0.960124 -1.636014 1.725350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393342 0.000000 3 C 2.423538 1.406122 0.000000 4 C 2.794753 2.432134 1.410538 0.000000 5 C 2.423614 2.808189 2.439765 1.403045 0.000000 6 C 1.403257 2.427731 2.807167 2.420456 1.394707 7 H 4.566697 3.361571 2.175729 2.805730 4.184803 8 H 1.089624 2.153915 3.410485 3.883918 3.407971 9 H 2.156440 1.088435 2.164291 3.419436 3.896553 10 C 3.775378 2.521470 1.478668 2.468985 3.757495 11 C 4.263341 3.751973 2.457750 1.494033 2.544083 12 H 3.411749 3.896992 3.426006 2.163823 1.088835 13 H 2.161323 3.410032 3.895032 3.408539 2.157358 14 H 4.849444 4.594965 3.420895 2.194669 2.716857 15 S 4.628072 3.673676 2.695560 3.057205 4.193225 16 O 4.751872 4.090346 2.859254 2.403032 3.449757 17 O 4.413964 3.622857 3.159308 3.694178 4.514603 18 H 4.897645 4.197236 2.822727 2.187181 3.353116 19 H 4.063506 2.686828 2.171913 3.422565 4.596512 6 7 8 9 10 6 C 0.000000 7 H 4.898061 0.000000 8 H 2.161175 5.495298 0.000000 9 H 3.414265 3.628010 2.482386 0.000000 10 C 4.261761 1.099131 4.654743 2.756106 0.000000 11 C 3.795657 2.672869 5.347564 4.612048 2.736004 12 H 2.157709 4.916665 4.307939 4.985319 4.622393 13 H 1.088255 5.977116 2.483659 4.307846 5.345135 14 H 4.084960 3.748267 5.915101 5.538690 3.830513 15 S 4.848471 2.480755 5.497628 4.013763 1.928125 16 O 4.495552 2.788052 5.766182 4.776521 2.632057 17 O 4.812017 3.619448 5.078353 3.805107 2.742942 18 H 4.564368 2.242244 5.978105 4.935475 2.747326 19 H 4.846955 1.767482 4.756689 2.464564 1.096292 11 12 13 14 15 11 C 0.000000 12 H 2.786127 0.000000 13 H 4.680855 2.487997 0.000000 14 H 1.104959 2.508478 4.783915 0.000000 15 S 2.759017 4.834504 5.823777 3.584755 0.000000 16 O 1.459376 3.773855 5.389410 2.016221 1.657439 17 O 3.814929 5.232648 5.682975 4.538614 1.450761 18 H 1.105607 3.609170 5.489310 1.805838 3.137166 19 H 3.831449 5.546091 5.913293 4.923970 2.524784 16 17 18 19 16 O 0.000000 17 O 2.762253 0.000000 18 H 2.067561 4.408094 0.000000 19 H 3.615943 2.969103 3.790682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696993 0.8548180 0.7098686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7545969101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 0.000058 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650386868377E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001631832 0.000948810 0.002036734 2 6 0.000106384 -0.000694134 0.000761700 3 6 -0.003166951 -0.003349764 -0.006425725 4 6 -0.003243218 -0.003044905 -0.005730273 5 6 -0.000916138 0.000228099 0.001013730 6 6 0.000765276 0.000574998 0.002476349 7 1 0.000058601 -0.000675429 -0.000196867 8 1 0.000215443 0.000115068 0.000284781 9 1 0.000207883 -0.000034069 0.000198518 10 6 -0.006461653 -0.002866117 -0.010156039 11 6 -0.001883597 -0.000466250 -0.005170461 12 1 -0.000006568 0.000072476 0.000259057 13 1 0.000104862 0.000175121 0.000297165 14 1 0.000145897 -0.000051200 -0.000474615 15 16 0.004043379 -0.002819620 0.021575444 16 8 0.002157505 0.005585834 -0.001261591 17 8 0.006244069 0.006429064 0.001844525 18 1 0.000452351 0.000296549 -0.000326896 19 1 -0.000455357 -0.000424532 -0.001005536 ------------------------------------------------------------------- Cartesian Forces: Max 0.021575444 RMS 0.004040309 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 = 0.000002028 at pt 33 Maximum DWI gradient std dev = 0.004020567 at pt 35 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26437 NET REACTION COORDINATE UP TO THIS POINT = 4.24880 # 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 2.581268 -1.136436 -0.205678 2 6 0 1.458954 -1.379180 0.585327 3 6 0 0.532552 -0.349284 0.818297 4 6 0 0.782725 0.938986 0.301313 5 6 0 1.941687 1.188938 -0.446091 6 6 0 2.826493 0.145254 -0.719328 7 1 0 -1.135905 0.055557 2.152658 8 1 0 3.265604 -1.951664 -0.438811 9 1 0 1.270491 -2.377638 0.975298 10 6 0 -0.826421 -0.619730 1.340481 11 6 0 -0.365347 1.894569 0.353067 12 1 0 2.126388 2.182802 -0.850597 13 1 0 3.699689 0.319983 -1.344966 14 1 0 -0.202697 2.831568 -0.210920 15 16 0 -1.969323 -0.289309 -0.141819 16 8 0 -1.502106 1.299257 -0.326477 17 8 0 -1.726465 -1.331253 -1.123427 18 1 0 -0.692833 2.136801 1.381230 19 1 0 -0.967238 -1.645358 1.706402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394346 0.000000 3 C 2.421853 1.404700 0.000000 4 C 2.792700 2.431428 1.410496 0.000000 5 C 2.423680 2.809285 2.439357 1.401528 0.000000 6 C 1.402391 2.428206 2.805534 2.418409 1.395284 7 H 4.560699 3.353847 2.174434 2.808749 4.184450 8 H 1.089616 2.154201 3.408448 3.881795 3.408254 9 H 2.157180 1.088354 2.164123 3.419381 3.897604 10 C 3.777557 2.523878 1.480751 2.469578 3.758395 11 C 4.264003 3.754923 2.461206 1.494619 2.541451 12 H 3.411771 3.898085 3.425928 2.163193 1.088810 13 H 2.161018 3.410877 3.893377 3.406182 2.157228 14 H 4.847220 4.596248 3.423112 2.194381 2.711443 15 S 4.629209 3.670101 2.680447 3.046120 4.192110 16 O 4.756168 4.095520 2.857975 2.396742 3.447635 17 O 4.408717 3.615112 3.136513 3.671500 4.501720 18 H 4.894088 4.198306 2.828264 2.185922 3.343388 19 H 4.062874 2.685901 2.172074 3.422788 4.596553 6 7 8 9 10 6 C 0.000000 7 H 4.894583 0.000000 8 H 2.160688 5.487981 0.000000 9 H 3.414364 3.619027 2.482264 0.000000 10 C 4.262838 1.100647 4.656672 2.760550 0.000000 11 C 3.794466 2.685936 5.348306 4.616805 2.740305 12 H 2.158468 4.918056 4.308271 4.986389 4.623212 13 H 1.088313 5.973799 2.483934 4.308340 5.346060 14 H 4.080534 3.763458 5.912729 5.541952 3.835014 15 S 4.849970 2.465389 5.500554 4.013161 1.900689 16 O 4.496979 2.797678 5.771669 4.785548 2.630173 17 O 4.803415 3.606208 5.076846 3.805432 2.717938 18 H 4.556782 2.263403 5.974724 4.939594 2.760067 19 H 4.845910 1.766552 4.755282 2.465396 1.098017 11 12 13 14 15 11 C 0.000000 12 H 2.782199 0.000000 13 H 4.678371 2.487926 0.000000 14 H 1.105669 2.500944 4.777315 0.000000 15 S 2.754446 4.836171 5.827220 3.586867 0.000000 16 O 1.452033 3.771117 5.390266 2.012410 1.666112 17 O 3.799817 5.221830 5.676162 4.525883 1.451958 18 H 1.105913 3.595994 5.479710 1.804959 3.136099 19 H 3.837300 5.546492 5.912159 4.929859 2.501792 16 17 18 19 16 O 0.000000 17 O 2.757726 0.000000 18 H 2.067043 4.401035 0.000000 19 H 3.617933 2.946696 3.806017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774811 0.8571374 0.7101939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9821873430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 0.000073 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667201193193E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001640549 0.000713078 0.002174203 2 6 0.000130010 -0.000872913 0.000145126 3 6 -0.002638223 -0.002862669 -0.005654349 4 6 -0.002617751 -0.002500584 -0.004794775 5 6 -0.000504360 -0.000045325 0.000429955 6 6 0.001040750 0.000570477 0.002309115 7 1 0.000145058 -0.000645237 -0.000033979 8 1 0.000269801 0.000128432 0.000348980 9 1 0.000169398 -0.000037613 0.000150589 10 6 -0.003454372 -0.003193878 -0.005928175 11 6 -0.000370936 0.000370149 -0.004059065 12 1 0.000023380 0.000048119 0.000209775 13 1 0.000170302 0.000138919 0.000337425 14 1 0.000168158 -0.000030333 -0.000412502 15 16 0.000288438 -0.001352791 0.016437379 16 8 -0.000400918 0.003464238 -0.001912871 17 8 0.005849541 0.006295845 0.001278210 18 1 0.000304828 0.000245719 -0.000302305 19 1 -0.000213652 -0.000433634 -0.000722735 ------------------------------------------------------------------- Cartesian Forces: Max 0.016437379 RMS 0.003074171 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 = 0.000001039 at pt 33 Maximum DWI gradient std dev = 0.003712652 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 4.51335 # 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 2.585336 -1.134980 -0.200572 2 6 0 1.459333 -1.381345 0.585034 3 6 0 0.527178 -0.355388 0.806163 4 6 0 0.777197 0.933610 0.290937 5 6 0 1.940828 1.188565 -0.445618 6 6 0 2.829330 0.146448 -0.714009 7 1 0 -1.130942 0.039145 2.154870 8 1 0 3.273829 -1.948188 -0.428520 9 1 0 1.274601 -2.379044 0.978495 10 6 0 -0.831986 -0.627298 1.330258 11 6 0 -0.365880 1.895367 0.344048 12 1 0 2.127252 2.183825 -0.845821 13 1 0 3.705315 0.323539 -1.335150 14 1 0 -0.198608 2.830524 -0.222380 15 16 0 -1.970344 -0.289917 -0.129171 16 8 0 -1.503996 1.304162 -0.329699 17 8 0 -1.716598 -1.320321 -1.121748 18 1 0 -0.685777 2.143203 1.373362 19 1 0 -0.970480 -1.657068 1.689543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394904 0.000000 3 C 2.420184 1.403709 0.000000 4 C 2.791059 2.431218 1.410490 0.000000 5 C 2.423695 2.810431 2.439088 1.400554 0.000000 6 C 1.401859 2.428694 2.804044 2.416772 1.395520 7 H 4.553834 3.345400 2.173484 2.813416 4.185628 8 H 1.089629 2.154298 3.406691 3.880148 3.408285 9 H 2.157759 1.088274 2.164145 3.419623 3.898691 10 C 3.778793 2.524696 1.481870 2.471051 3.760265 11 C 4.264890 3.758500 2.465157 1.494799 2.538513 12 H 3.411840 3.899218 3.425914 2.162846 1.088788 13 H 2.160763 3.411477 3.891878 3.404441 2.157070 14 H 4.845208 4.597883 3.425595 2.194077 2.706114 15 S 4.633945 3.669331 2.667724 3.036856 4.193247 16 O 4.763268 4.102439 2.858314 2.392978 3.448712 17 O 4.403357 3.606018 3.111666 3.646217 4.486472 18 H 4.891209 4.200642 2.834772 2.185189 3.334528 19 H 4.060657 2.683273 2.172030 3.423754 4.596984 6 7 8 9 10 6 C 0.000000 7 H 4.891394 0.000000 8 H 2.160228 5.479544 0.000000 9 H 3.414654 3.608065 2.482386 0.000000 10 C 4.264146 1.101592 4.657872 2.762256 0.000000 11 C 3.793095 2.703693 5.349510 4.622152 2.748400 12 H 2.158979 4.921344 4.308401 4.987476 4.625454 13 H 1.088361 5.970805 2.483728 4.308745 5.347485 14 H 4.076073 3.783168 5.910703 5.545453 3.842966 15 S 4.854824 2.455548 5.508251 4.015102 1.881387 16 O 4.501745 2.812920 5.780585 4.795621 2.633931 17 O 4.794072 3.595464 5.077317 3.805152 2.697249 18 H 4.549738 2.288228 5.971996 4.944665 2.774690 19 H 4.844408 1.766187 4.752378 2.463174 1.099406 11 12 13 14 15 11 C 0.000000 12 H 2.777536 0.000000 13 H 4.676001 2.488049 0.000000 14 H 1.106047 2.493296 4.771148 0.000000 15 S 2.752036 4.839761 5.834709 3.589553 0.000000 16 O 1.448712 3.771758 5.395320 2.011303 1.672955 17 O 3.783337 5.208681 5.669653 4.510285 1.453041 18 H 1.106004 3.583233 5.470732 1.804477 3.134930 19 H 3.846517 5.547655 5.910553 4.938595 2.485267 16 17 18 19 16 O 0.000000 17 O 2.749627 0.000000 18 H 2.067338 4.391373 0.000000 19 H 3.623653 2.928045 3.824014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848874 0.8585599 0.7100950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1430638229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 0.000079 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680321783143E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-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 0.001763425 0.000505062 0.002128790 2 6 0.000188157 -0.000898602 -0.000346092 3 6 -0.001889494 -0.002345649 -0.004598520 4 6 -0.002050087 -0.002042769 -0.004023804 5 6 -0.000261017 -0.000275226 0.000023111 6 6 0.001321998 0.000468342 0.002179642 7 1 0.000227724 -0.000584566 0.000085848 8 1 0.000293976 0.000125550 0.000374953 9 1 0.000121409 -0.000045268 0.000071608 10 6 -0.001429841 -0.003066864 -0.002882327 11 6 -0.000180854 0.000246324 -0.003582966 12 1 0.000027452 0.000014321 0.000135250 13 1 0.000212095 0.000115660 0.000358589 14 1 0.000115436 -0.000057970 -0.000396306 15 16 -0.002271669 -0.000188689 0.012175163 16 8 -0.001547982 0.002173758 -0.001627055 17 8 0.005185702 0.006045341 0.000706367 18 1 0.000218522 0.000198065 -0.000287587 19 1 -0.000044953 -0.000386819 -0.000494663 ------------------------------------------------------------------- Cartesian Forces: Max 0.012175163 RMS 0.002413207 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 = 0.000000390 at pt 33 Maximum DWI gradient std dev = 0.003716457 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 4.77794 # 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 2.590668 -1.133729 -0.194642 2 6 0 1.460014 -1.383917 0.583570 3 6 0 0.522701 -0.361436 0.794461 4 6 0 0.771920 0.928171 0.280255 5 6 0 1.940303 1.187530 -0.446011 6 6 0 2.833523 0.147611 -0.707839 7 1 0 -1.123019 0.021875 2.160377 8 1 0 3.284356 -1.944396 -0.415840 9 1 0 1.278071 -2.381029 0.979635 10 6 0 -0.834368 -0.635589 1.324450 11 6 0 -0.366533 1.895559 0.334143 12 1 0 2.128099 2.183932 -0.842666 13 1 0 3.713342 0.327303 -1.322849 14 1 0 -0.195627 2.828134 -0.235999 15 16 0 -1.973578 -0.289684 -0.117633 16 8 0 -1.508114 1.307859 -0.332630 17 8 0 -1.706222 -1.307621 -1.120862 18 1 0 -0.679344 2.149431 1.364222 19 1 0 -0.970375 -1.669524 1.675596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395201 0.000000 3 C 2.418936 1.403032 0.000000 4 C 2.790126 2.431301 1.410533 0.000000 5 C 2.423717 2.811237 2.438782 1.399946 0.000000 6 C 1.401493 2.428959 2.802843 2.415742 1.395645 7 H 4.546759 3.336860 2.172798 2.819047 4.187595 8 H 1.089638 2.154340 3.405485 3.879242 3.408276 9 H 2.158146 1.088211 2.164169 3.419960 3.899439 10 C 3.779770 2.524498 1.482459 2.473024 3.762591 11 C 4.266292 3.762108 2.469141 1.494932 2.536028 12 H 3.411859 3.900004 3.425841 2.162663 1.088770 13 H 2.160524 3.411773 3.890700 3.403373 2.156966 14 H 4.843708 4.599371 3.428002 2.193747 2.701460 15 S 4.642272 3.671320 2.658660 3.029727 4.196243 16 O 4.772883 4.110337 2.860261 2.391307 3.452378 17 O 4.399021 3.596659 3.087365 3.619818 4.469714 18 H 4.888986 4.203668 2.841477 2.184635 3.326372 19 H 4.057819 2.679717 2.171812 3.424994 4.597392 6 7 8 9 10 6 C 0.000000 7 H 4.888425 0.000000 8 H 2.159863 5.470656 0.000000 9 H 3.414824 3.596295 2.482575 0.000000 10 C 4.265797 1.101977 4.658914 2.761858 0.000000 11 C 3.792283 2.723618 5.351329 4.627158 2.757950 12 H 2.159260 4.925701 4.308387 4.988206 4.628423 13 H 1.088397 5.967959 2.483407 4.308949 5.349488 14 H 4.072295 3.804966 5.909286 5.548417 3.852320 15 S 4.862899 2.451499 5.520223 4.018824 1.870041 16 O 4.509631 2.831455 5.792396 4.805493 2.641370 17 O 4.785140 3.588066 5.080197 3.803984 2.681661 18 H 4.543231 2.314564 5.969837 4.950197 2.789614 19 H 4.842766 1.766110 4.748936 2.458884 1.100374 11 12 13 14 15 11 C 0.000000 12 H 2.773306 0.000000 13 H 4.674445 2.488100 0.000000 14 H 1.106330 2.486512 4.766071 0.000000 15 S 2.749906 4.844399 5.845877 3.591087 0.000000 16 O 1.446784 3.774876 5.404223 2.010770 1.677803 17 O 3.764594 5.193299 5.664402 4.491030 1.454010 18 H 1.106057 3.571173 5.462251 1.804252 3.133722 19 H 3.856674 5.548991 5.908908 4.948066 2.475084 16 17 18 19 16 O 0.000000 17 O 2.738849 0.000000 18 H 2.067464 4.379649 0.000000 19 H 3.631383 2.914210 3.842664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922404 0.8589601 0.7095988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2469007302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000436 -0.000219 -0.000030 Rot= 1.000000 -0.000010 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691065856167E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-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 0.001877939 0.000347177 0.001988164 2 6 0.000290187 -0.000839086 -0.000636583 3 6 -0.001229160 -0.001899412 -0.003553187 4 6 -0.001589397 -0.001724507 -0.003418336 5 6 -0.000126373 -0.000456608 -0.000255499 6 6 0.001541313 0.000375952 0.002083688 7 1 0.000257595 -0.000490819 0.000126483 8 1 0.000290869 0.000113972 0.000364572 9 1 0.000082098 -0.000055732 -0.000003780 10 6 -0.000383455 -0.002602744 -0.001265696 11 6 -0.000276119 -0.000084228 -0.003261868 12 1 0.000014902 -0.000016122 0.000057651 13 1 0.000230942 0.000104211 0.000364205 14 1 0.000056852 -0.000092919 -0.000386036 15 16 -0.003419665 0.000421735 0.009237945 16 8 -0.002165413 0.001315549 -0.001065004 17 8 0.004343352 0.005736234 0.000236522 18 1 0.000172388 0.000156218 -0.000272056 19 1 0.000031144 -0.000308870 -0.000341183 ------------------------------------------------------------------- Cartesian Forces: Max 0.009237945 RMS 0.001999885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 32 Maximum DWI gradient std dev = 0.003860369 at pt 36 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26498 NET REACTION COORDINATE UP TO THIS POINT = 5.04291 # 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 2.597155 -1.132693 -0.188221 2 6 0 1.461133 -1.386657 0.581243 3 6 0 0.519388 -0.367197 0.783926 4 6 0 0.767111 0.922707 0.269567 5 6 0 1.940025 1.185830 -0.447238 6 6 0 2.839006 0.148717 -0.700935 7 1 0 -1.113478 0.005687 2.167160 8 1 0 3.296349 -1.940628 -0.401917 9 1 0 1.280848 -2.383586 0.978428 10 6 0 -0.834737 -0.643473 1.321363 11 6 0 -0.367585 1.894781 0.323590 12 1 0 2.128449 2.182943 -0.841791 13 1 0 3.723334 0.331360 -1.308610 14 1 0 -0.194087 2.824186 -0.251419 15 16 0 -1.978160 -0.288956 -0.107157 16 8 0 -1.514109 1.310447 -0.334577 17 8 0 -1.696307 -1.293659 -1.120904 18 1 0 -0.673118 2.155287 1.354280 19 1 0 -0.968554 -1.681112 1.664340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395392 0.000000 3 C 2.418299 1.402592 0.000000 4 C 2.789857 2.431455 1.410598 0.000000 5 C 2.423728 2.811548 2.438415 1.399561 0.000000 6 C 1.401206 2.428969 2.802073 2.415302 1.395755 7 H 4.540102 3.329021 2.172241 2.824607 4.189475 8 H 1.089632 2.154415 3.404912 3.878998 3.408285 9 H 2.158348 1.088175 2.164135 3.420232 3.899714 10 C 3.781014 2.524108 1.482842 2.474897 3.764785 11 C 4.268165 3.765426 2.472888 1.495119 2.534138 12 H 3.411786 3.900306 3.425675 2.162534 1.088766 13 H 2.160325 3.411845 3.889983 3.402880 2.156913 14 H 4.842718 4.600465 3.430147 2.193387 2.697590 15 S 4.653168 3.675266 2.652903 3.024329 4.200337 16 O 4.784647 4.118879 2.863677 2.391505 3.458217 17 O 4.396547 3.588228 3.065292 3.593622 4.452483 18 H 4.887209 4.206897 2.847859 2.184059 3.318709 19 H 4.055493 2.676412 2.171513 3.426047 4.597602 6 7 8 9 10 6 C 0.000000 7 H 4.885546 0.000000 8 H 2.159615 5.462131 0.000000 9 H 3.414773 3.585319 2.482702 0.000000 10 C 4.267745 1.102033 4.660277 2.760670 0.000000 11 C 3.792179 2.742952 5.353610 4.631476 2.767041 12 H 2.159354 4.929942 4.308285 4.988468 4.631236 13 H 1.088423 5.965048 2.483212 4.308969 5.351923 14 H 4.069380 3.826061 5.908405 5.550572 3.861183 15 S 4.873318 2.450920 5.534921 4.023320 1.863805 16 O 4.520338 2.849841 5.806422 4.814733 2.649809 17 O 4.777645 3.583204 5.085482 3.802445 2.670152 18 H 4.537097 2.339973 5.968033 4.955868 2.803617 19 H 4.841520 1.766103 4.746174 2.454334 1.101015 11 12 13 14 15 11 C 0.000000 12 H 2.769718 0.000000 13 H 4.673755 2.487959 0.000000 14 H 1.106585 2.480707 4.762145 0.000000 15 S 2.747399 4.849146 5.859635 3.591014 0.000000 16 O 1.445388 3.779782 5.416472 2.010169 1.680820 17 O 3.744091 5.176237 5.661134 4.468704 1.454837 18 H 1.106135 3.559813 5.454034 1.804207 3.132612 19 H 3.865978 5.550049 5.907816 4.956575 2.468928 16 17 18 19 16 O 0.000000 17 O 2.726330 0.000000 18 H 2.067186 4.366770 0.000000 19 H 3.639055 2.904708 3.860230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998983 0.8584661 0.7087787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3115238502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700256008311E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 0.001911264 0.000250247 0.001834005 2 6 0.000391398 -0.000750023 -0.000735128 3 6 -0.000756846 -0.001558327 -0.002737372 4 6 -0.001233656 -0.001502411 -0.002950278 5 6 -0.000044758 -0.000575768 -0.000441316 6 6 0.001663944 0.000317691 0.001993041 7 1 0.000245790 -0.000383300 0.000116269 8 1 0.000272748 0.000099962 0.000337186 9 1 0.000058601 -0.000061944 -0.000052238 10 6 0.000064350 -0.002045151 -0.000588778 11 6 -0.000343102 -0.000332352 -0.002969311 12 1 -0.000000147 -0.000037937 -0.000005409 13 1 0.000233367 0.000097489 0.000359038 14 1 0.000016384 -0.000117920 -0.000369877 15 16 -0.003636404 0.000554343 0.007312019 16 8 -0.002498258 0.000789445 -0.000476278 17 8 0.003453363 0.005361516 -0.000131468 18 1 0.000151435 0.000126534 -0.000254975 19 1 0.000050526 -0.000232094 -0.000239130 ------------------------------------------------------------------- Cartesian Forces: Max 0.007312019 RMS 0.001716943 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004229538 at pt 36 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 5.30826 # 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 2.604542 -1.131791 -0.181427 2 6 0 1.462733 -1.389427 0.578492 3 6 0 0.517096 -0.372653 0.774505 4 6 0 0.762806 0.917216 0.258915 5 6 0 1.939954 1.183575 -0.449207 6 6 0 2.845564 0.149796 -0.693412 7 1 0 -1.103415 -0.008312 2.173613 8 1 0 3.309182 -1.936985 -0.387355 9 1 0 1.283232 -2.386549 0.975510 10 6 0 -0.834039 -0.650425 1.319513 11 6 0 -0.368895 1.893187 0.312622 12 1 0 2.128218 2.180966 -0.843170 13 1 0 3.734819 0.335699 -1.292883 14 1 0 -0.193694 2.818903 -0.268248 15 16 0 -1.983357 -0.288144 -0.097497 16 8 0 -1.521624 1.312250 -0.335161 17 8 0 -1.687495 -1.278885 -1.121915 18 1 0 -0.666578 2.160967 1.343869 19 1 0 -0.966169 -1.691071 1.655362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395558 0.000000 3 C 2.418166 1.402311 0.000000 4 C 2.790040 2.431590 1.410663 0.000000 5 C 2.423697 2.811449 2.438000 1.399307 0.000000 6 C 1.400959 2.428820 2.801695 2.415314 1.395874 7 H 4.534022 3.322198 2.171705 2.829391 4.190689 8 H 1.089615 2.154543 3.404819 3.879195 3.408299 9 H 2.158420 1.088162 2.164057 3.420411 3.899601 10 C 3.782641 2.523964 1.483158 2.476345 3.766559 11 C 4.270351 3.768434 2.476358 1.495376 2.532729 12 H 3.411620 3.900218 3.425429 2.162407 1.088779 13 H 2.160182 3.411814 3.889678 3.402807 2.156901 14 H 4.842071 4.601169 3.431995 2.192990 2.694346 15 S 4.665577 3.680397 2.649490 3.020155 4.205001 16 O 4.798148 4.127978 2.868212 2.393241 3.465846 17 O 4.396332 3.581555 3.045963 3.568407 4.435610 18 H 4.885592 4.210114 2.853856 2.183388 3.311258 19 H 4.054203 2.673986 2.171223 3.426745 4.597646 6 7 8 9 10 6 C 0.000000 7 H 4.882546 0.000000 8 H 2.159459 5.454296 0.000000 9 H 3.414560 3.575967 2.482737 0.000000 10 C 4.269859 1.101980 4.662072 2.759583 0.000000 11 C 3.792659 2.760164 5.356158 4.635200 2.774914 12 H 2.159321 4.933292 4.308128 4.988366 4.633459 13 H 1.088439 5.961832 2.483191 4.308888 5.354579 14 H 4.067184 3.844921 5.907859 5.552024 3.868755 15 S 4.885221 2.451641 5.551006 4.028058 1.860133 16 O 4.533429 2.865786 5.822108 4.823504 2.657595 17 O 4.772145 3.579946 5.093079 3.801490 2.661564 18 H 4.531056 2.363276 5.966323 4.961588 2.816481 19 H 4.840954 1.766096 4.744659 2.450652 1.101452 11 12 13 14 15 11 C 0.000000 12 H 2.766630 0.000000 13 H 4.673744 2.487654 0.000000 14 H 1.106823 2.475636 4.759138 0.000000 15 S 2.744611 4.853616 5.875004 3.589679 0.000000 16 O 1.444263 3.786039 5.431489 2.009447 1.682541 17 O 3.722720 5.158288 5.660176 4.444329 1.455519 18 H 1.106252 3.548862 5.445765 1.804278 3.132026 19 H 3.873834 5.550727 5.907557 4.963553 2.464831 16 17 18 19 16 O 0.000000 17 O 2.713020 0.000000 18 H 2.066535 4.353728 0.000000 19 H 3.645634 2.898876 3.876207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079562 0.8572807 0.7076964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3498066976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000494 -0.000227 -0.000048 Rot= 1.000000 0.000043 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708295507229E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-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 0.001864939 0.000198867 0.001703357 2 6 0.000466186 -0.000653676 -0.000702942 3 6 -0.000447132 -0.001300957 -0.002175485 4 6 -0.000963683 -0.001326674 -0.002594652 5 6 0.000016617 -0.000631506 -0.000556830 6 6 0.001687507 0.000280865 0.001888564 7 1 0.000218456 -0.000284222 0.000088502 8 1 0.000249439 0.000087560 0.000308499 9 1 0.000047806 -0.000060782 -0.000071711 10 6 0.000240649 -0.001553350 -0.000345382 11 6 -0.000343203 -0.000454608 -0.002689514 12 1 -0.000009581 -0.000051486 -0.000047989 13 1 0.000224302 0.000090736 0.000345998 14 1 -0.000007299 -0.000131709 -0.000349276 15 16 -0.003424335 0.000425771 0.005955353 16 8 -0.002622273 0.000504069 0.000068579 17 8 0.002606262 0.004922398 -0.000419952 18 1 0.000145689 0.000109089 -0.000238446 19 1 0.000049655 -0.000170385 -0.000166673 ------------------------------------------------------------------- Cartesian Forces: Max 0.005955353 RMS 0.001495293 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004559386 at pt 36 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 5.57378 # 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 2.612582 -1.130939 -0.174240 2 6 0 1.464795 -1.392134 0.575700 3 6 0 0.515587 -0.377836 0.765853 4 6 0 0.758967 0.911719 0.248213 5 6 0 1.940097 1.180917 -0.451811 6 6 0 2.852922 0.150861 -0.685398 7 1 0 -1.093351 -0.019846 2.178987 8 1 0 3.322519 -1.933429 -0.372262 9 1 0 1.285556 -2.389666 0.971796 10 6 0 -0.832762 -0.656392 1.318086 11 6 0 -0.370242 1.891074 0.301395 12 1 0 2.127601 2.178221 -0.846430 13 1 0 3.747348 0.340216 -1.276049 14 1 0 -0.194086 2.812594 -0.286249 15 16 0 -1.988744 -0.287522 -0.088507 16 8 0 -1.530303 1.313601 -0.334149 17 8 0 -1.680157 -1.263682 -1.123897 18 1 0 -0.659253 2.166810 1.333175 19 1 0 -0.963645 -1.699317 1.648326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395724 0.000000 3 C 2.418331 1.402125 0.000000 4 C 2.790485 2.431702 1.410722 0.000000 5 C 2.423626 2.811100 2.437549 1.399132 0.000000 6 C 1.400735 2.428600 2.801568 2.415611 1.396004 7 H 4.528371 3.316295 2.171126 2.833159 4.191031 8 H 1.089593 2.154709 3.405002 3.879646 3.408309 9 H 2.158423 1.088158 2.163960 3.420527 3.899249 10 C 3.784525 2.524128 1.483442 2.477338 3.767889 11 C 4.272707 3.771214 2.479590 1.495687 2.531661 12 H 3.411390 3.899897 3.425123 2.162274 1.088804 13 H 2.160086 3.411752 3.889632 3.403000 2.156920 14 H 4.841630 4.601584 3.433569 2.192552 2.691564 15 S 4.678771 3.686227 2.647595 3.016865 4.209999 16 O 4.812987 4.137565 2.873435 2.396125 3.474929 17 O 4.398531 3.577129 3.029385 3.544627 4.419729 18 H 4.883887 4.213244 2.859602 2.182601 3.303753 19 H 4.053911 2.672491 2.170990 3.427130 4.597613 6 7 8 9 10 6 C 0.000000 7 H 4.879233 0.000000 8 H 2.159362 5.447070 0.000000 9 H 3.414265 3.568270 2.482712 0.000000 10 C 4.271987 1.101929 4.664168 2.758882 0.000000 11 C 3.793532 2.774862 5.358835 4.638517 2.781576 12 H 2.159214 4.935502 4.307938 4.988043 4.635073 13 H 1.088449 5.958128 2.483298 4.308767 5.357254 14 H 4.065513 3.861189 5.907507 5.552974 3.875004 15 S 4.897977 2.452531 5.567678 4.032901 1.857649 16 O 4.548406 2.878344 5.839053 4.832054 2.664079 17 O 4.768859 3.577780 5.102968 3.802003 2.655213 18 H 4.524827 2.384388 5.964477 4.967328 2.828569 19 H 4.841034 1.766083 4.744342 2.448097 1.101763 11 12 13 14 15 11 C 0.000000 12 H 2.763905 0.000000 13 H 4.674188 2.487251 0.000000 14 H 1.107047 2.471126 4.756812 0.000000 15 S 2.741870 4.857842 5.891270 3.587564 0.000000 16 O 1.443306 3.793450 5.448693 2.008668 1.683479 17 O 3.701326 5.140302 5.661576 4.418833 1.456072 18 H 1.106403 3.537988 5.437152 1.804425 3.132486 19 H 3.880368 5.551117 5.908055 4.969118 2.461825 16 17 18 19 16 O 0.000000 17 O 2.699731 0.000000 18 H 2.065590 4.341396 0.000000 19 H 3.650888 2.896271 3.890876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162946 0.8555718 0.7063906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3674763198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000506 -0.000202 -0.000064 Rot= 1.000000 0.000072 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715398901414E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001768090 0.000174130 0.001601132 2 6 0.000513165 -0.000554956 -0.000599867 3 6 -0.000251245 -0.001097151 -0.001800439 4 6 -0.000757743 -0.001172445 -0.002321546 5 6 0.000070629 -0.000638425 -0.000620400 6 6 0.001633369 0.000251888 0.001763832 7 1 0.000189371 -0.000204992 0.000059734 8 1 0.000225571 0.000078253 0.000284584 9 1 0.000044338 -0.000054035 -0.000070356 10 6 0.000308478 -0.001177924 -0.000273668 11 6 -0.000297519 -0.000482135 -0.002425831 12 1 -0.000012129 -0.000058539 -0.000072548 13 1 0.000207645 0.000082535 0.000326526 14 1 -0.000020769 -0.000137700 -0.000326825 15 16 -0.003062284 0.000212301 0.004901912 16 8 -0.002600403 0.000362556 0.000548055 17 8 0.001848378 0.004441842 -0.000635293 18 1 0.000147757 0.000099944 -0.000224162 19 1 0.000045300 -0.000125148 -0.000114841 ------------------------------------------------------------------- Cartesian Forces: Max 0.004901912 RMS 0.001309415 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005028109 at pt 36 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 5.83935 # 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 2.621087 -1.130071 -0.166597 2 6 0 1.467290 -1.394695 0.573158 3 6 0 0.514652 -0.382752 0.757652 4 6 0 0.755546 0.906258 0.237368 5 6 0 1.940482 1.177995 -0.454951 6 6 0 2.860818 0.151905 -0.677044 7 1 0 -1.083509 -0.029159 2.183066 8 1 0 3.336197 -1.929888 -0.356530 9 1 0 1.288069 -2.392688 0.968096 10 6 0 -0.831129 -0.661542 1.316675 11 6 0 -0.371443 1.888712 0.290007 12 1 0 2.126870 2.174922 -0.851132 13 1 0 3.760515 0.344772 -1.258489 14 1 0 -0.195012 2.805510 -0.305292 15 16 0 -1.994100 -0.287215 -0.080154 16 8 0 -1.539836 1.314736 -0.331392 17 8 0 -1.674499 -1.248380 -1.126793 18 1 0 -0.650812 2.173114 1.322284 19 1 0 -0.961036 -1.706107 1.642844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395890 0.000000 3 C 2.418634 1.401994 0.000000 4 C 2.791069 2.431814 1.410771 0.000000 5 C 2.423538 2.810631 2.437073 1.399006 0.000000 6 C 1.400532 2.428353 2.801554 2.416064 1.396139 7 H 4.522936 3.311052 2.170472 2.835996 4.190569 8 H 1.089571 2.154893 3.405311 3.880231 3.408319 9 H 2.158395 1.088157 2.163863 3.420613 3.898779 10 C 3.786477 2.524493 1.483697 2.477991 3.768870 11 C 4.275134 3.773841 2.482620 1.496025 2.530826 12 H 3.411131 3.899463 3.424782 2.162144 1.088836 13 H 2.160020 3.411679 3.889697 3.403335 2.156955 14 H 4.841326 4.601808 3.434892 2.192076 2.689152 15 S 4.692316 3.692500 2.646674 3.014259 4.215240 16 O 4.828821 4.147534 2.878959 2.399817 3.485194 17 O 4.403184 3.575204 3.015432 3.522574 4.405310 18 H 4.881917 4.216255 2.865234 2.181699 3.296002 19 H 4.054319 2.671699 2.170827 3.427313 4.597564 6 7 8 9 10 6 C 0.000000 7 H 4.875523 0.000000 8 H 2.159300 5.440231 0.000000 9 H 3.413939 3.561854 2.482669 0.000000 10 C 4.274001 1.101924 4.666361 2.758510 0.000000 11 C 3.794627 2.787281 5.361558 4.641570 2.787320 12 H 2.159070 4.936685 4.307733 4.987609 4.636235 13 H 1.088453 5.953880 2.483476 4.308637 5.359789 14 H 4.064223 3.875139 5.907288 5.553585 3.880189 15 S 4.911144 2.453148 5.584517 4.037881 1.855735 16 O 4.564801 2.887350 5.856954 4.840528 2.669095 17 O 4.767827 3.576443 5.115157 3.804578 2.650696 18 H 4.518201 2.403783 5.962321 4.973053 2.840390 19 H 4.841556 1.766068 4.744869 2.446457 1.101988 11 12 13 14 15 11 C 0.000000 12 H 2.761464 0.000000 13 H 4.674898 2.486802 0.000000 14 H 1.107261 2.467127 4.754998 0.000000 15 S 2.739469 4.861988 5.907917 3.585017 0.000000 16 O 1.442472 3.801944 5.467546 2.007894 1.683961 17 O 3.680574 5.123026 5.665232 4.392922 1.456516 18 H 1.106584 3.526934 5.427986 1.804629 3.134401 19 H 3.885937 5.551348 5.909051 4.973602 2.459512 16 17 18 19 16 O 0.000000 17 O 2.687073 0.000000 18 H 2.064418 4.330420 0.000000 19 H 3.654875 2.896452 3.904785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247373 0.8534612 0.7048872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3667222181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721710583521E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001647239 0.000163807 0.001519380 2 6 0.000539734 -0.000456028 -0.000466463 3 6 -0.000127721 -0.000927733 -0.001540360 4 6 -0.000597710 -0.001031751 -0.002100114 5 6 0.000118570 -0.000615720 -0.000647812 6 6 0.001530166 0.000224666 0.001621089 7 1 0.000162591 -0.000147660 0.000035326 8 1 0.000202761 0.000071838 0.000265626 9 1 0.000044300 -0.000044493 -0.000057312 10 6 0.000331318 -0.000913711 -0.000270707 11 6 -0.000231845 -0.000455042 -0.002182728 12 1 -0.000009970 -0.000061040 -0.000084518 13 1 0.000186911 0.000073247 0.000301921 14 1 -0.000028979 -0.000139436 -0.000303882 15 16 -0.002675172 0.000012935 0.004031379 16 8 -0.002486069 0.000296922 0.000951936 17 8 0.001199563 0.003947921 -0.000779499 18 1 0.000152354 0.000095046 -0.000213022 19 1 0.000041959 -0.000093768 -0.000080240 ------------------------------------------------------------------- Cartesian Forces: Max 0.004031379 RMS 0.001150612 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005784054 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.10496 # 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 2.629923 -1.129136 -0.158450 2 6 0 1.470195 -1.397032 0.571073 3 6 0 0.514143 -0.387392 0.749704 4 6 0 0.752508 0.900884 0.226347 5 6 0 1.941129 1.174909 -0.458541 6 6 0 2.869031 0.152910 -0.668511 7 1 0 -1.074012 -0.036745 2.185873 8 1 0 3.350123 -1.926290 -0.340036 9 1 0 1.290935 -2.395414 0.965004 10 6 0 -0.829252 -0.666110 1.315049 11 6 0 -0.372375 1.886293 0.278529 12 1 0 2.126238 2.171238 -0.856915 13 1 0 3.773965 0.349238 -1.240597 14 1 0 -0.196325 2.797824 -0.325289 15 16 0 -1.999321 -0.287234 -0.072455 16 8 0 -1.549960 1.315801 -0.326823 17 8 0 -1.670612 -1.233259 -1.130494 18 1 0 -0.641088 2.180078 1.311224 19 1 0 -0.958295 -1.711821 1.638431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396044 0.000000 3 C 2.418977 1.401897 0.000000 4 C 2.791727 2.431939 1.410807 0.000000 5 C 2.423452 2.810118 2.436582 1.398921 0.000000 6 C 1.400350 2.428092 2.801564 2.416590 1.396271 7 H 4.517555 3.306199 2.169740 2.838145 4.189523 8 H 1.089549 2.155079 3.405661 3.880890 3.408335 9 H 2.158355 1.088156 2.163772 3.420687 3.898261 10 C 3.788336 2.524917 1.483917 2.478449 3.769614 11 C 4.277564 3.776356 2.485471 1.496367 2.530146 12 H 3.410868 3.898986 3.424422 2.162034 1.088870 13 H 2.159968 3.411592 3.889776 3.403739 2.156996 14 H 4.841129 4.601909 3.435983 2.191567 2.687065 15 S 4.705963 3.699097 2.646409 3.012220 4.220671 16 O 4.845357 4.157765 2.884493 2.404061 3.496412 17 O 4.410251 3.575866 3.003962 3.502441 4.392660 18 H 4.879585 4.219129 2.870848 2.180689 3.287898 19 H 4.055072 2.671313 2.170719 3.427398 4.597517 6 7 8 9 10 6 C 0.000000 7 H 4.871455 0.000000 8 H 2.159264 5.433560 0.000000 9 H 3.413608 3.556236 2.482632 0.000000 10 C 4.275817 1.101972 4.668463 2.758300 0.000000 11 C 3.795816 2.797915 5.364271 4.644445 2.792467 12 H 2.158908 4.937140 4.307528 4.987127 4.637122 13 H 1.088453 5.949164 2.483682 4.308506 5.362077 14 H 4.063223 3.887293 5.907180 5.553965 3.884604 15 S 4.924415 2.453363 5.601309 4.043084 1.854124 16 O 4.582199 2.893017 5.875554 4.848981 2.672664 17 O 4.768989 3.575733 5.129610 3.809524 2.647683 18 H 4.511064 2.422135 5.959755 4.978726 2.852404 19 H 4.842275 1.766058 4.745819 2.445371 1.102152 11 12 13 14 15 11 C 0.000000 12 H 2.759256 0.000000 13 H 4.675726 2.486343 0.000000 14 H 1.107465 2.463643 4.753585 0.000000 15 S 2.737583 4.866179 5.924566 3.582220 0.000000 16 O 1.441741 3.811456 5.487568 2.007168 1.684146 17 O 3.660925 5.107006 5.670964 4.367094 1.456866 18 H 1.106786 3.515537 5.418160 1.804882 3.137992 19 H 3.890894 5.551508 5.910249 4.977317 2.457705 16 17 18 19 16 O 0.000000 17 O 2.675472 0.000000 18 H 2.063061 4.321201 0.000000 19 H 3.657701 2.898855 3.918489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331302 0.8510377 0.7032073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3486858953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727344175036E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-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 0.001519663 0.000161422 0.001448212 2 6 0.000553472 -0.000360441 -0.000326705 3 6 -0.000047730 -0.000784326 -0.001345350 4 6 -0.000471281 -0.000904016 -0.001907140 5 6 0.000157415 -0.000578660 -0.000651473 6 6 0.001401984 0.000198417 0.001467141 7 1 0.000138707 -0.000109482 0.000016300 8 1 0.000181517 0.000067606 0.000249883 9 1 0.000045613 -0.000034184 -0.000039359 10 6 0.000332071 -0.000738037 -0.000297304 11 6 -0.000164325 -0.000403358 -0.001962307 12 1 -0.000005848 -0.000060721 -0.000088881 13 1 0.000164929 0.000063788 0.000273834 14 1 -0.000034562 -0.000139344 -0.000280895 15 16 -0.002315605 -0.000131684 0.003295263 16 8 -0.002316753 0.000269255 0.001273389 17 8 0.000664785 0.003465220 -0.000859571 18 1 0.000156174 0.000091608 -0.000205140 19 1 0.000039772 -0.000073063 -0.000059897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003465220 RMS 0.001015079 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006848576 at pt 72 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.37058 # 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 2.638996 -1.128096 -0.149785 2 6 0 1.473502 -1.399079 0.569589 3 6 0 0.513967 -0.391749 0.741921 4 6 0 0.749827 0.895634 0.215183 5 6 0 1.942031 1.171729 -0.462513 6 6 0 2.877385 0.153864 -0.659960 7 1 0 -1.064959 -0.043183 2.187530 8 1 0 3.364227 -1.922578 -0.322728 9 1 0 1.294264 -2.397704 0.962909 10 6 0 -0.827208 -0.670334 1.313054 11 6 0 -0.372972 1.883936 0.267016 12 1 0 2.125814 2.167283 -0.863521 13 1 0 3.787399 0.353520 -1.222754 14 1 0 -0.197942 2.789646 -0.346138 15 16 0 -2.004361 -0.287524 -0.065440 16 8 0 -1.560443 1.316880 -0.320466 17 8 0 -1.668492 -1.218545 -1.134853 18 1 0 -0.630062 2.187801 1.299987 19 1 0 -0.955382 -1.716857 1.634552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396176 0.000000 3 C 2.419318 1.401827 0.000000 4 C 2.792427 2.432081 1.410829 0.000000 5 C 2.423377 2.809592 2.436082 1.398875 0.000000 6 C 1.400189 2.427820 2.801555 2.417148 1.396396 7 H 4.512135 3.301510 2.168938 2.839891 4.188166 8 H 1.089527 2.155255 3.406009 3.881592 3.408360 9 H 2.158309 1.088154 2.163690 3.420758 3.897728 10 C 3.789989 2.525287 1.484100 2.478834 3.770215 11 C 4.279955 3.778783 2.488159 1.496697 2.529563 12 H 3.410615 3.898493 3.424052 2.161951 1.088903 13 H 2.159925 3.411483 3.889824 3.404173 2.157038 14 H 4.841020 4.601923 3.436853 2.191034 2.685272 15 S 4.719581 3.705988 2.646634 3.010675 4.226240 16 O 4.862338 4.168147 2.889854 2.408675 3.508358 17 O 4.419615 3.579084 2.994829 3.484339 4.381932 18 H 4.876859 4.221868 2.876511 2.179584 3.279402 19 H 4.055866 2.671068 2.170642 3.427456 4.597458 6 7 8 9 10 6 C 0.000000 7 H 4.867145 0.000000 8 H 2.159248 5.426897 0.000000 9 H 3.413279 3.550972 2.482610 0.000000 10 C 4.277394 1.102067 4.670334 2.758088 0.000000 11 C 3.797006 2.807314 5.366936 4.647191 2.797289 12 H 2.158738 4.937216 4.307329 4.986624 4.637875 13 H 1.088451 5.944139 2.483896 4.308373 5.364065 14 H 4.062446 3.898220 5.907169 5.554177 3.888491 15 S 4.937583 2.453172 5.617948 4.048616 1.852695 16 O 4.600237 2.895742 5.894613 4.857421 2.674892 17 O 4.772214 3.575466 5.146209 3.816929 2.645854 18 H 4.503385 2.440115 5.956741 4.984327 2.864956 19 H 4.842983 1.766063 4.746819 2.444497 1.102270 11 12 13 14 15 11 C 0.000000 12 H 2.757232 0.000000 13 H 4.676566 2.485890 0.000000 14 H 1.107657 2.460662 4.752484 0.000000 15 S 2.736275 4.870457 5.940943 3.579235 0.000000 16 O 1.441103 3.821856 5.508321 2.006517 1.684107 17 O 3.642664 5.092564 5.678544 4.341680 1.457139 18 H 1.107004 3.503718 5.407659 1.805180 3.143298 19 H 3.895519 5.551637 5.911398 4.980505 2.456282 16 17 18 19 16 O 0.000000 17 O 2.665198 0.000000 18 H 2.061548 4.313928 0.000000 19 H 3.659475 2.902834 3.932445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413595 0.8483700 0.7013723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3144384629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732394822061E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001394860 0.000163646 0.001380155 2 6 0.000559441 -0.000272266 -0.000194196 3 6 0.000006285 -0.000664005 -0.001186753 4 6 -0.000371031 -0.000790934 -0.001729461 5 6 0.000184280 -0.000536683 -0.000640116 6 6 0.001265001 0.000174512 0.001309899 7 1 0.000117613 -0.000086017 0.000002362 8 1 0.000162031 0.000064930 0.000235679 9 1 0.000047317 -0.000024297 -0.000020669 10 6 0.000320070 -0.000626733 -0.000334874 11 6 -0.000105023 -0.000345513 -0.001764405 12 1 -0.000001770 -0.000058883 -0.000089032 13 1 0.000143601 0.000054997 0.000244075 14 1 -0.000038670 -0.000138676 -0.000257925 15 16 -0.002002907 -0.000214552 0.002673888 16 8 -0.002116246 0.000259595 0.001509325 17 8 0.000239669 0.003013045 -0.000887698 18 1 0.000157482 0.000088030 -0.000199992 19 1 0.000037996 -0.000060196 -0.000050262 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013045 RMS 0.000899927 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008202830 at pt 72 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 6.63621 # 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 2.648238 -1.126917 -0.140626 2 6 0 1.477209 -1.400794 0.568796 3 6 0 0.514062 -0.395830 0.734286 4 6 0 0.747476 0.890526 0.203954 5 6 0 1.943155 1.168494 -0.466809 6 6 0 2.885738 0.154765 -0.651534 7 1 0 -1.056424 -0.049030 2.188204 8 1 0 3.378447 -1.918701 -0.304631 9 1 0 1.298132 -2.399478 0.962037 10 6 0 -0.825057 -0.674424 1.310596 11 6 0 -0.373213 1.881698 0.255515 12 1 0 2.125608 2.163130 -0.870775 13 1 0 3.800580 0.357572 -1.205293 14 1 0 -0.199804 2.781042 -0.367717 15 16 0 -2.009216 -0.288000 -0.059115 16 8 0 -1.571074 1.318021 -0.312444 17 8 0 -1.668064 -1.204394 -1.139716 18 1 0 -0.617836 2.196293 1.288545 19 1 0 -0.952297 -1.721578 1.630707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396280 0.000000 3 C 2.419642 1.401782 0.000000 4 C 2.793154 2.432235 1.410832 0.000000 5 C 2.423313 2.809060 2.435579 1.398870 0.000000 6 C 1.400051 2.427535 2.801518 2.417720 1.396507 7 H 4.506641 3.296824 2.168081 2.841491 4.186757 8 H 1.089506 2.155414 3.406345 3.882321 3.408392 9 H 2.158254 1.088153 2.163617 3.420824 3.897188 10 C 3.791382 2.525532 1.484247 2.479231 3.770744 11 C 4.282273 3.781132 2.490706 1.497006 2.529026 12 H 3.410377 3.897992 3.423679 2.161900 1.088935 13 H 2.159888 3.411348 3.889831 3.404624 2.157077 14 H 4.840977 4.601867 3.437518 2.190479 2.683730 15 S 4.733107 3.713185 2.647271 3.009565 4.231882 16 O 4.879533 4.178585 2.894948 2.413524 3.520795 17 O 4.431099 3.584735 2.987864 3.468281 4.373134 18 H 4.873756 4.224487 2.882273 2.178404 3.270522 19 H 4.056488 2.670778 2.170573 3.427527 4.597361 6 7 8 9 10 6 C 0.000000 7 H 4.862745 0.000000 8 H 2.159251 5.420146 0.000000 9 H 3.412955 3.545705 2.482601 0.000000 10 C 4.278728 1.102200 4.671898 2.757760 0.000000 11 C 3.798131 2.815986 5.369521 4.649843 2.801985 12 H 2.158563 4.937239 4.307141 4.986111 4.638590 13 H 1.088446 5.938993 2.484111 4.308235 5.365747 14 H 4.061829 3.908432 5.907237 5.554264 3.892033 15 S 4.950513 2.452624 5.634392 4.054583 1.851395 16 O 4.618585 2.896021 5.913898 4.865845 2.675937 17 O 4.777316 3.575475 5.164772 3.826736 2.644912 18 H 4.495195 2.458296 5.953290 4.989855 2.878270 19 H 4.843532 1.766087 4.747603 2.443583 1.102358 11 12 13 14 15 11 C 0.000000 12 H 2.755329 0.000000 13 H 4.677336 2.485453 0.000000 14 H 1.107839 2.458134 4.751612 0.000000 15 S 2.735523 4.874792 5.956863 3.576063 0.000000 16 O 1.440549 3.832937 5.529405 2.005958 1.683879 17 O 3.625917 5.079812 5.687715 4.316882 1.457347 18 H 1.107232 3.491454 5.396529 1.805515 3.150212 19 H 3.900012 5.551745 5.912326 4.983326 2.455143 16 17 18 19 16 O 0.000000 17 O 2.656382 0.000000 18 H 2.059900 4.308608 0.000000 19 H 3.660313 2.907757 3.946980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493498 0.8455135 0.6994058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2653236799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736942397882E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001277169 0.000168794 0.001310907 2 6 0.000559807 -0.000194616 -0.000076300 3 6 0.000044204 -0.000565457 -0.001049932 4 6 -0.000292276 -0.000693533 -0.001561644 5 6 0.000198057 -0.000494710 -0.000619317 6 6 0.001128913 0.000154232 0.001156280 7 1 0.000099202 -0.000072840 -0.000007209 8 1 0.000144363 0.000063333 0.000221955 9 1 0.000048955 -0.000015417 -0.000003537 10 6 0.000300380 -0.000559202 -0.000372321 11 6 -0.000058142 -0.000291439 -0.001587485 12 1 0.000001215 -0.000056323 -0.000086938 13 1 0.000123951 0.000047379 0.000214316 14 1 -0.000041752 -0.000137846 -0.000235010 15 16 -0.001739664 -0.000244824 0.002156805 16 8 -0.001899823 0.000256734 0.001661622 17 8 -0.000086233 0.002604984 -0.000877897 18 1 0.000155626 0.000083520 -0.000196665 19 1 0.000036046 -0.000052768 -0.000047632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604984 RMS 0.000802125 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009817850 at pt 72 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.90187 # 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 2.657596 -1.125569 -0.131022 2 6 0 1.481314 -1.402160 0.568735 3 6 0 0.514388 -0.399666 0.726820 4 6 0 0.745424 0.885555 0.192754 5 6 0 1.944442 1.165226 -0.471378 6 6 0 2.893985 0.155627 -0.643347 7 1 0 -1.048449 -0.054757 2.188078 8 1 0 3.392737 -1.914609 -0.285823 9 1 0 1.302589 -2.400706 0.962486 10 6 0 -0.822854 -0.678548 1.307631 11 6 0 -0.373115 1.879593 0.244061 12 1 0 2.125564 2.158827 -0.878560 13 1 0 3.813333 0.361392 -1.188476 14 1 0 -0.201869 2.772052 -0.389879 15 16 0 -2.013898 -0.288569 -0.053459 16 8 0 -1.581660 1.319242 -0.302956 17 8 0 -1.669198 -1.190883 -1.144940 18 1 0 -0.604590 2.205494 1.276865 19 1 0 -0.949070 -1.726280 1.626495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.419952 1.401760 0.000000 4 C 2.793896 2.432393 1.410814 0.000000 5 C 2.423256 2.808522 2.435081 1.398904 0.000000 6 C 1.399936 2.427238 2.801463 2.418300 1.396602 7 H 4.501070 3.292031 2.167186 2.843146 4.185506 8 H 1.089486 2.155554 3.406669 3.883068 3.408426 9 H 2.158189 1.088153 2.163553 3.420881 3.896641 10 C 3.792503 2.525623 1.484362 2.479690 3.771247 11 C 4.284495 3.783414 2.493138 1.497289 2.528486 12 H 3.410151 3.897480 3.423305 2.161880 1.088966 13 H 2.159858 3.411190 3.889807 3.405086 2.157112 14 H 4.840971 4.601749 3.437999 2.189908 2.682384 15 S 4.746520 3.720715 2.648284 3.008828 4.237527 16 O 4.896729 4.188996 2.899741 2.418498 3.533480 17 O 4.444485 3.592638 2.982877 3.454188 4.366157 18 H 4.870317 4.227010 2.888169 2.177171 3.261299 19 H 4.056817 2.670333 2.170491 3.427624 4.597205 6 7 8 9 10 6 C 0.000000 7 H 4.858397 0.000000 8 H 2.159271 5.413258 0.000000 9 H 3.412636 3.540188 2.482597 0.000000 10 C 4.279843 1.102359 4.673130 2.757255 0.000000 11 C 3.799144 2.824356 5.372000 4.652427 2.806694 12 H 2.158381 4.937467 4.306965 4.985587 4.639321 13 H 1.088441 5.933904 2.484323 4.308092 5.367145 14 H 4.061310 3.918342 5.907352 5.554251 3.895357 15 S 4.963124 2.451785 5.650638 4.061078 1.850199 16 O 4.636946 2.894380 5.933187 4.874243 2.675994 17 O 4.784070 3.575629 5.185079 3.838806 2.644596 18 H 4.486557 2.477107 5.949442 4.995322 2.892454 19 H 4.843845 1.766137 4.748023 2.442484 1.102428 11 12 13 14 15 11 C 0.000000 12 H 2.753479 0.000000 13 H 4.677974 2.485033 0.000000 14 H 1.108011 2.455972 4.750883 0.000000 15 S 2.735254 4.879107 5.972214 3.572678 0.000000 16 O 1.440070 3.844441 5.550456 2.005501 1.683489 17 O 3.610675 5.068701 5.698209 4.292787 1.457505 18 H 1.107464 3.478760 5.384854 1.805881 3.158523 19 H 3.904506 5.551823 5.912945 4.985886 2.454204 16 17 18 19 16 O 0.000000 17 O 2.649024 0.000000 18 H 2.058141 4.305102 0.000000 19 H 3.660349 2.913089 3.962292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570612 0.8425152 0.6973343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2030485684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741052287074E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-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 0.001167709 0.000175533 0.001238791 2 6 0.000555157 -0.000129042 0.000023292 3 6 0.000071248 -0.000486564 -0.000927972 4 6 -0.000231372 -0.000611549 -0.001402429 5 6 0.000199900 -0.000454869 -0.000592472 6 6 0.000998966 0.000138209 0.001011350 7 1 0.000083379 -0.000066275 -0.000013288 8 1 0.000128424 0.000062464 0.000208217 9 1 0.000050242 -0.000007791 0.000010946 10 6 0.000276434 -0.000519370 -0.000402794 11 6 -0.000024397 -0.000245549 -0.001429367 12 1 0.000002807 -0.000053499 -0.000083626 13 1 0.000106374 0.000041097 0.000185856 14 1 -0.000043983 -0.000136800 -0.000212301 15 16 -0.001520384 -0.000237589 0.001734822 16 8 -0.001678172 0.000254159 0.001737199 17 8 -0.000326677 0.002248409 -0.000843165 18 1 0.000150644 0.000077837 -0.000194163 19 1 0.000033700 -0.000048810 -0.000048896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248409 RMS 0.000718485 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011654873 at pt 72 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.16755 # 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 2.667035 -1.124025 -0.121031 2 6 0 1.485809 -1.403182 0.569409 3 6 0 0.514914 -0.403301 0.719555 4 6 0 0.743630 0.880699 0.181672 5 6 0 1.945826 1.161938 -0.476176 6 6 0 2.902049 0.156469 -0.635480 7 1 0 -1.041037 -0.060730 2.187332 8 1 0 3.407063 -1.910256 -0.266410 9 1 0 1.307659 -2.401398 0.964259 10 6 0 -0.820637 -0.682838 1.304159 11 6 0 -0.372714 1.877603 0.232676 12 1 0 2.125589 2.154404 -0.886794 13 1 0 3.825539 0.365007 -1.172480 14 1 0 -0.204105 2.762697 -0.412477 15 16 0 -2.018430 -0.289151 -0.048415 16 8 0 -1.592031 1.320537 -0.292252 17 8 0 -1.671735 -1.178012 -1.150410 18 1 0 -0.590541 2.215302 1.264908 19 1 0 -0.945752 -1.731186 1.621633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.420258 1.401764 0.000000 4 C 2.794643 2.432546 1.410775 0.000000 5 C 2.423199 2.807971 2.434595 1.398976 0.000000 6 C 1.399840 2.426932 2.801405 2.418887 1.396677 7 H 4.495435 3.287066 2.166266 2.844995 4.184560 8 H 1.089466 2.155674 3.406987 3.883823 3.408458 9 H 2.158110 1.088154 2.163496 3.420925 3.896084 10 C 3.793372 2.525559 1.484453 2.480233 3.771751 11 C 4.286601 3.785637 2.495488 1.497546 2.527899 12 H 3.409934 3.896956 3.422936 2.161887 1.088996 13 H 2.159836 3.411012 3.889772 3.405558 2.157141 14 H 4.840970 4.601571 3.438318 2.189323 2.681174 15 S 4.759818 3.728601 2.649650 3.008399 4.243108 16 O 4.913740 4.199310 2.904237 2.423505 3.546182 17 O 4.459535 3.602577 2.979661 3.441907 4.360814 18 H 4.866594 4.229465 2.894223 2.175909 3.251786 19 H 4.056815 2.669691 2.170384 3.427745 4.596976 6 7 8 9 10 6 C 0.000000 7 H 4.854211 0.000000 8 H 2.159306 5.406217 0.000000 9 H 3.412320 3.534262 2.482592 0.000000 10 C 4.280774 1.102538 4.674044 2.756561 0.000000 11 C 3.800009 2.832749 5.374353 4.654967 2.811506 12 H 2.158192 4.938076 4.306798 4.985052 4.640094 13 H 1.088435 5.929009 2.484533 4.307942 5.368302 14 H 4.060831 3.928257 5.907484 5.554162 3.898546 15 S 4.975373 2.450722 5.666699 4.068165 1.849095 16 O 4.655063 2.891337 5.952279 4.882604 2.675273 17 O 4.792232 3.575838 5.206901 3.852958 2.644706 18 H 4.477550 2.496825 5.945251 5.000748 2.907525 19 H 4.843900 1.766216 4.748027 2.441144 1.102487 11 12 13 14 15 11 C 0.000000 12 H 2.751609 0.000000 13 H 4.678433 2.484630 0.000000 14 H 1.108171 2.454073 4.750216 0.000000 15 S 2.735364 4.883313 5.986937 3.569047 0.000000 16 O 1.439654 3.856101 5.571167 2.005148 1.682964 17 O 3.596827 5.059068 5.709765 4.269388 1.457623 18 H 1.107697 3.465674 5.372729 1.806265 3.167960 19 H 3.909083 5.551860 5.913231 4.988249 2.453399 16 17 18 19 16 O 0.000000 17 O 2.643017 0.000000 18 H 2.056291 4.303176 0.000000 19 H 3.659733 2.918437 3.978467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644830 0.8394147 0.6951854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1295958636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744776408862E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001066050 0.000182749 0.001163532 2 6 0.000545170 -0.000075579 0.000103449 3 6 0.000090391 -0.000424402 -0.000817705 4 6 -0.000184876 -0.000543154 -0.001252297 5 6 0.000192277 -0.000417789 -0.000561510 6 6 0.000877904 0.000126070 0.000878301 7 1 0.000069992 -0.000063599 -0.000016763 8 1 0.000114012 0.000062016 0.000194316 9 1 0.000050961 -0.000001441 0.000022392 10 6 0.000250764 -0.000495459 -0.000422813 11 6 -0.000002520 -0.000208896 -0.001287714 12 1 0.000003168 -0.000050628 -0.000079600 13 1 0.000090898 0.000036062 0.000159577 14 1 -0.000045462 -0.000135335 -0.000190051 15 16 -0.001336803 -0.000208071 0.001397087 16 8 -0.001459535 0.000248404 0.001746948 17 8 -0.000496376 0.001944754 -0.000793701 18 1 0.000142984 0.000071069 -0.000191660 19 1 0.000031002 -0.000046772 -0.000051788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944754 RMS 0.000645977 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013666376 at pt 72 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.43325 # 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 2.676523 -1.122265 -0.110717 2 6 0 1.490676 -1.403878 0.570789 3 6 0 0.515616 -0.406788 0.712520 4 6 0 0.742054 0.875928 0.170779 5 6 0 1.947241 1.158634 -0.481165 6 6 0 2.909877 0.157314 -0.627978 7 1 0 -1.034166 -0.067209 2.186130 8 1 0 3.421398 -1.905602 -0.246502 9 1 0 1.313344 -2.401587 0.967297 10 6 0 -0.818438 -0.687383 1.300209 11 6 0 -0.372059 1.875694 0.221371 12 1 0 2.125590 2.149881 -0.895412 13 1 0 3.837134 0.368462 -1.157403 14 1 0 -0.206489 2.752992 -0.435375 15 16 0 -2.022835 -0.289686 -0.043907 16 8 0 -1.602051 1.321887 -0.280598 17 8 0 -1.675508 -1.165723 -1.156042 18 1 0 -0.575916 2.225595 1.252639 19 1 0 -0.942388 -1.736450 1.615951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420567 1.401791 0.000000 4 C 2.795386 2.432685 1.410715 0.000000 5 C 2.423135 2.807406 2.434129 1.399082 0.000000 6 C 1.399763 2.426622 2.801363 2.419478 1.396733 7 H 4.489750 3.281895 2.165332 2.847122 4.184010 8 H 1.089446 2.155778 3.407306 3.884574 3.408482 9 H 2.158016 1.088158 2.163447 3.420952 3.895515 10 C 3.794020 2.525357 1.484524 2.480865 3.772275 11 C 4.288577 3.787805 2.497783 1.497779 2.527229 12 H 3.409723 3.896416 3.422574 2.161918 1.089026 13 H 2.159823 3.410821 3.889744 3.406040 2.157166 14 H 4.840947 4.601337 3.438503 2.188727 2.680042 15 S 4.773009 3.736848 2.651344 3.008215 4.248568 16 O 4.930408 4.209467 2.908455 2.428466 3.558701 17 O 4.476021 3.614331 2.978008 3.431239 4.356881 18 H 4.862640 4.231878 2.900450 2.174642 3.242037 19 H 4.056492 2.668852 2.170246 3.427884 4.596670 6 7 8 9 10 6 C 0.000000 7 H 4.850267 0.000000 8 H 2.159352 5.399021 0.000000 9 H 3.412007 3.527843 2.482579 0.000000 10 C 4.281560 1.102728 4.674675 2.755689 0.000000 11 C 3.800701 2.841397 5.376562 4.657480 2.816472 12 H 2.157996 4.939174 4.306639 4.984504 4.640918 13 H 1.088429 5.924405 2.484742 4.307788 5.369266 14 H 4.060342 3.938384 5.907599 5.554013 3.901656 15 S 4.987243 2.449495 5.682596 4.075874 1.848076 16 O 4.672729 2.887356 5.971003 4.890912 2.673979 17 O 4.801567 3.576054 5.230023 3.869000 2.645099 18 H 4.468250 2.517608 5.940768 5.006150 2.923444 19 H 4.843709 1.766322 4.747628 2.439567 1.102542 11 12 13 14 15 11 C 0.000000 12 H 2.749661 0.000000 13 H 4.678683 2.484245 0.000000 14 H 1.108323 2.452339 4.749546 0.000000 15 S 2.735745 4.887328 6.001022 3.565143 0.000000 16 O 1.439289 3.867670 5.591291 2.004897 1.682334 17 O 3.584197 5.050694 5.722146 4.246611 1.457711 18 H 1.107927 3.452244 5.360247 1.806659 3.178246 19 H 3.913786 5.551847 5.913204 4.990449 2.452676 16 17 18 19 16 O 0.000000 17 O 2.638182 0.000000 18 H 2.054375 4.302545 0.000000 19 H 3.658617 2.923549 3.995511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716262 0.8362450 0.6929854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0470436403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748155160287E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-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 0.000971056 0.000189245 0.001085640 2 6 0.000529621 -0.000033268 0.000164607 3 6 0.000103438 -0.000375365 -0.000717659 4 6 -0.000149601 -0.000485826 -0.001112000 5 6 0.000178400 -0.000383421 -0.000527570 6 6 0.000766944 0.000117052 0.000758715 7 1 0.000058803 -0.000062937 -0.000018440 8 1 0.000100869 0.000061716 0.000180262 9 1 0.000050959 0.000003715 0.000030829 10 6 0.000225144 -0.000479270 -0.000431463 11 6 0.000009624 -0.000180656 -0.001160331 12 1 0.000002666 -0.000047808 -0.000075088 13 1 0.000077374 0.000032049 0.000135966 14 1 -0.000046290 -0.000133287 -0.000168537 15 16 -0.001180834 -0.000168760 0.001131100 16 8 -0.001250362 0.000238284 0.001704072 17 8 -0.000609222 0.001690573 -0.000736603 18 1 0.000133295 0.000063488 -0.000188630 19 1 0.000028116 -0.000045525 -0.000054871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704072 RMS 0.000582024 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015816253 at pt 72 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.69898 # 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 2.686036 -1.120275 -0.100138 2 6 0 1.495888 -1.404275 0.572827 3 6 0 0.516470 -0.410173 0.705735 4 6 0 0.740656 0.871212 0.160125 5 6 0 1.948635 1.155319 -0.486308 6 6 0 2.917443 0.158186 -0.620857 7 1 0 -1.027790 -0.074363 2.184612 8 1 0 3.435721 -1.900616 -0.226205 9 1 0 1.319619 -2.401316 0.971498 10 6 0 -0.816273 -0.692242 1.295831 11 6 0 -0.371204 1.873829 0.210140 12 1 0 2.125486 2.145269 -0.904358 13 1 0 3.848095 0.371807 -1.143275 14 1 0 -0.209005 2.742941 -0.458466 15 16 0 -2.027133 -0.290134 -0.039845 16 8 0 -1.611620 1.323263 -0.268246 17 8 0 -1.680358 -1.153919 -1.161780 18 1 0 -0.560919 2.236254 1.240024 19 1 0 -0.939020 -1.742169 1.609370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420887 1.401842 0.000000 4 C 2.796115 2.432804 1.410637 0.000000 5 C 2.423059 2.806825 2.433686 1.399216 0.000000 6 C 1.399701 2.426312 2.801348 2.420070 1.396770 7 H 4.484030 3.276502 2.164391 2.849572 4.183903 8 H 1.089427 2.155866 3.407632 3.885313 3.408492 9 H 2.157908 1.088164 2.163406 3.420959 3.894934 10 C 3.794485 2.525038 1.484581 2.481581 3.772827 11 C 4.290413 3.789926 2.500049 1.497990 2.526450 12 H 3.409512 3.895861 3.422224 2.161967 1.089057 13 H 2.159821 3.410623 3.889737 3.406528 2.157184 14 H 4.840878 4.601046 3.438576 2.188122 2.678942 15 S 4.786098 3.745444 2.653341 3.008218 4.253869 16 O 4.946613 4.219416 2.912423 2.433322 3.570878 17 O 4.493730 3.627682 2.977721 3.421974 4.354129 18 H 4.858502 4.234271 2.906856 2.173389 3.232105 19 H 4.055885 2.667840 2.170074 3.428029 4.596288 6 7 8 9 10 6 C 0.000000 7 H 4.846608 0.000000 8 H 2.159405 5.391676 0.000000 9 H 3.411699 3.520893 2.482555 0.000000 10 C 4.282238 1.102926 4.675063 2.754662 0.000000 11 C 3.801208 2.850456 5.378616 4.659980 2.821619 12 H 2.157792 4.940815 4.306483 4.983944 4.641794 13 H 1.088424 5.920149 2.484950 4.307629 5.370081 14 H 4.059804 3.948856 5.907672 5.553815 3.904716 15 S 4.998740 2.448152 5.698347 4.084195 1.847133 16 O 4.689792 2.882833 5.989225 4.899144 2.672297 17 O 4.811860 3.576258 5.254248 3.886738 2.645683 18 H 4.458727 2.539521 5.936047 5.011545 2.940137 19 H 4.843302 1.766455 4.746872 2.437787 1.102598 11 12 13 14 15 11 C 0.000000 12 H 2.747589 0.000000 13 H 4.678706 2.483875 0.000000 14 H 1.108466 2.450690 4.748821 0.000000 15 S 2.736299 4.891096 6.014485 3.560952 0.000000 16 O 1.438960 3.878955 5.610653 2.004743 1.681627 17 O 3.572577 5.043348 5.735153 4.224340 1.457778 18 H 1.108154 3.438520 5.347493 1.807053 3.189120 19 H 3.918636 5.551775 5.912903 4.992502 2.452000 16 17 18 19 16 O 0.000000 17 O 2.634305 0.000000 18 H 2.052414 4.302915 0.000000 19 H 3.657145 2.928291 4.013381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785154 0.8330325 0.6907575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9573799328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751219957891E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000881600 0.000194021 0.001005841 2 6 0.000508459 -0.000000622 0.000208207 3 6 0.000111661 -0.000335996 -0.000627065 4 6 -0.000122691 -0.000436850 -0.000982141 5 6 0.000161298 -0.000351396 -0.000491291 6 6 0.000666488 0.000110123 0.000652983 7 1 0.000049520 -0.000063070 -0.000018974 8 1 0.000088748 0.000061325 0.000166126 9 1 0.000050148 0.000007806 0.000036505 10 6 0.000200664 -0.000465414 -0.000429504 11 6 0.000014348 -0.000159137 -0.001045344 12 1 0.000001713 -0.000045061 -0.000070193 13 1 0.000065606 0.000028805 0.000115198 14 1 -0.000046582 -0.000130615 -0.000147993 15 16 -0.001045776 -0.000128422 0.000923681 16 8 -0.001055412 0.000224115 0.001622392 17 8 -0.000677282 0.001479277 -0.000676222 18 1 0.000122269 0.000055427 -0.000184864 19 1 0.000025222 -0.000044316 -0.000057343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622392 RMS 0.000524640 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018094459 at pt 72 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.96472 # 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 2.695552 -1.118051 -0.089349 2 6 0 1.501409 -1.404402 0.575463 3 6 0 0.517460 -0.413497 0.699211 4 6 0 0.739404 0.866525 0.149743 5 6 0 1.949973 1.151993 -0.491569 6 6 0 2.924737 0.159103 -0.614111 7 1 0 -1.021859 -0.082290 2.182891 8 1 0 3.450008 -1.895284 -0.205616 9 1 0 1.326440 -2.400634 0.976741 10 6 0 -0.814152 -0.697444 1.291077 11 6 0 -0.370196 1.871969 0.198969 12 1 0 2.125224 2.140582 -0.913578 13 1 0 3.858433 0.375083 -1.130077 14 1 0 -0.211648 2.732542 -0.481676 15 16 0 -2.031342 -0.290479 -0.036139 16 8 0 -1.620673 1.324636 -0.255417 17 8 0 -1.686140 -1.142492 -1.167586 18 1 0 -0.545723 2.247178 1.227027 19 1 0 -0.935673 -1.748392 1.601872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421220 1.401914 0.000000 4 C 2.796824 2.432899 1.410543 0.000000 5 C 2.422968 2.806229 2.433272 1.399375 0.000000 6 C 1.399652 2.426004 2.801369 2.420661 1.396787 7 H 4.478283 3.270886 2.163448 2.852366 4.184253 8 H 1.089409 2.155941 3.407967 3.886031 3.408485 9 H 2.157784 1.088171 2.163373 3.420945 3.894341 10 C 3.794800 2.524622 1.484628 2.482374 3.773411 11 C 4.292105 3.792000 2.502306 1.498184 2.525548 12 H 3.409299 3.895292 3.421888 2.162029 1.089088 13 H 2.159828 3.410424 3.889763 3.407021 2.157198 14 H 4.840744 4.600697 3.438554 2.187512 2.677842 15 S 4.799086 3.754359 2.655610 3.008362 4.258991 16 O 4.962267 4.229114 2.916168 2.438028 3.582608 17 O 4.512473 3.642428 2.978626 3.413908 4.352353 18 H 4.854223 4.236665 2.913442 2.172164 3.222033 19 H 4.055040 2.666686 2.169870 3.428170 4.595833 6 7 8 9 10 6 C 0.000000 7 H 4.843254 0.000000 8 H 2.159463 5.384190 0.000000 9 H 3.411395 3.513407 2.482516 0.000000 10 C 4.282838 1.103127 4.675250 2.753506 0.000000 11 C 3.801525 2.860025 5.380506 4.662472 2.826957 12 H 2.157582 4.943016 4.306329 4.983373 4.642718 13 H 1.088419 5.916265 2.485157 4.307467 5.370787 14 H 4.059192 3.959752 5.907682 5.553575 3.907745 15 S 5.009879 2.446732 5.713958 4.093089 1.846260 16 O 4.706153 2.878084 6.006843 4.907273 2.670380 17 O 4.822931 3.576451 5.279402 3.905982 2.646404 18 H 4.449038 2.562577 5.931131 5.016951 2.957526 19 H 4.842714 1.766609 4.745817 2.435849 1.102657 11 12 13 14 15 11 C 0.000000 12 H 2.745366 0.000000 13 H 4.678497 2.483520 0.000000 14 H 1.108602 2.449067 4.748010 0.000000 15 S 2.736944 4.894588 6.027364 3.556465 0.000000 16 O 1.438656 3.889818 5.629145 2.004680 1.680871 17 O 3.561763 5.036823 5.748628 4.202439 1.457828 18 H 1.108375 3.424545 5.334535 1.807443 3.200368 19 H 3.923636 5.551639 5.912371 4.994412 2.451343 16 17 18 19 16 O 0.000000 17 O 2.631171 0.000000 18 H 2.050425 4.304020 0.000000 19 H 3.655441 2.932612 4.032015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851813 0.8297985 0.6885207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8623786455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753995763414E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796669 0.000196199 0.000925018 2 6 0.000482118 0.000023889 0.000236121 3 6 0.000115917 -0.000303187 -0.000545463 4 6 -0.000101918 -0.000393923 -0.000862908 5 6 0.000143592 -0.000321329 -0.000453165 6 6 0.000576373 0.000104513 0.000560667 7 1 0.000041835 -0.000063241 -0.000018865 8 1 0.000077458 0.000060651 0.000152003 9 1 0.000048513 0.000010973 0.000039768 10 6 0.000177883 -0.000450562 -0.000418574 11 6 0.000013774 -0.000142429 -0.000941244 12 1 0.000000661 -0.000042373 -0.000064964 13 1 0.000055395 0.000026097 0.000097236 14 1 -0.000046470 -0.000127410 -0.000128581 15 16 -0.000926568 -0.000092316 0.000762197 16 8 -0.000877777 0.000207021 0.001514915 17 8 -0.000710450 0.001302922 -0.000614918 18 1 0.000110544 0.000047201 -0.000180411 19 1 0.000022451 -0.000042696 -0.000058833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514915 RMS 0.000472401 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020530136 at pt 72 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 8.23049 # 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 2.705047 -1.115596 -0.078400 2 6 0 1.507199 -1.404289 0.578627 3 6 0 0.518567 -0.416788 0.692948 4 6 0 0.738270 0.861848 0.139647 5 6 0 1.951234 1.148661 -0.496910 6 6 0 2.931761 0.160078 -0.607715 7 1 0 -1.016319 -0.091031 2.181053 8 1 0 3.464230 -1.889602 -0.184827 9 1 0 1.333744 -2.399588 0.982891 10 6 0 -0.812077 -0.702999 1.286000 11 6 0 -0.369080 1.870086 0.187832 12 1 0 2.124782 2.135829 -0.923010 13 1 0 3.868179 0.378327 -1.117751 14 1 0 -0.214419 2.721788 -0.504969 15 16 0 -2.035474 -0.290716 -0.032711 16 8 0 -1.629177 1.325979 -0.242287 17 8 0 -1.692722 -1.131339 -1.173435 18 1 0 -0.530463 2.258297 1.213611 19 1 0 -0.932361 -1.755131 1.593480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421570 1.402006 0.000000 4 C 2.797506 2.432968 1.410433 0.000000 5 C 2.422859 2.805620 2.432885 1.399553 0.000000 6 C 1.399613 2.425702 2.801429 2.421247 1.396785 7 H 4.472519 3.265051 2.162510 2.855504 4.185057 8 H 1.089391 2.156006 3.408314 3.886723 3.408460 9 H 2.157648 1.088180 2.163348 3.420908 3.893736 10 C 3.794994 2.524128 1.484668 2.483234 3.774030 11 C 4.293650 3.794031 2.504566 1.498362 2.524517 12 H 3.409082 3.894709 3.421565 2.162102 1.089119 13 H 2.159845 3.410226 3.889825 3.407517 2.157205 14 H 4.840533 4.600289 3.438449 2.186898 2.676723 15 S 4.811969 3.763550 2.658119 3.008615 4.263933 16 O 4.977312 4.238527 2.919709 2.442559 3.593830 17 O 4.532077 3.658376 2.980565 3.406861 4.351380 18 H 4.849842 4.239080 2.920211 2.170979 3.211852 19 H 4.054000 2.665421 2.169633 3.428296 4.595308 6 7 8 9 10 6 C 0.000000 7 H 4.840209 0.000000 8 H 2.159524 5.376576 0.000000 9 H 3.411096 3.505399 2.482463 0.000000 10 C 4.283385 1.103331 4.675271 2.752242 0.000000 11 C 3.801655 2.870162 5.382229 4.664959 2.832487 12 H 2.157364 4.945769 4.306174 4.982791 4.643685 13 H 1.088415 5.912760 2.485362 4.307304 5.371413 14 H 4.058494 3.971109 5.907611 5.553290 3.910746 15 S 5.020684 2.445260 5.729425 4.102489 1.845447 16 O 4.721760 2.873341 6.023790 4.915263 2.668345 17 O 4.834630 3.576639 5.305324 3.926537 2.647231 18 H 4.439228 2.586763 5.926067 5.022389 2.975537 19 H 4.841975 1.766782 4.744520 2.433798 1.102720 11 12 13 14 15 11 C 0.000000 12 H 2.742980 0.000000 13 H 4.678061 2.483177 0.000000 14 H 1.108734 2.447442 4.747096 0.000000 15 S 2.737621 4.897804 6.039705 3.551682 0.000000 16 O 1.438367 3.900186 5.646715 2.004700 1.680089 17 O 3.551567 5.030948 5.762448 4.180767 1.457868 18 H 1.108591 3.410348 5.321427 1.807823 3.211828 19 H 3.928781 5.551433 5.911649 4.996171 2.450686 16 17 18 19 16 O 0.000000 17 O 2.628590 0.000000 18 H 2.048421 4.305632 0.000000 19 H 3.653605 2.936509 4.051348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916554 0.8265599 0.6862890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7635501816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756503153780E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-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 0.000715778 0.000195444 0.000843868 2 6 0.000450955 0.000041774 0.000250511 3 6 0.000116963 -0.000274869 -0.000472420 4 6 -0.000085397 -0.000355045 -0.000754348 5 6 0.000126816 -0.000292756 -0.000413527 6 6 0.000496232 0.000099319 0.000480923 7 1 0.000035462 -0.000063009 -0.000018463 8 1 0.000066871 0.000059554 0.000137998 9 1 0.000046098 0.000013334 0.000040989 10 6 0.000156970 -0.000432882 -0.000400585 11 6 0.000009595 -0.000128783 -0.000846868 12 1 -0.000000240 -0.000039707 -0.000059446 13 1 0.000046561 0.000023749 0.000081909 14 1 -0.000046092 -0.000123860 -0.000110366 15 16 -0.000819618 -0.000062912 0.000635537 16 8 -0.000718947 0.000188425 0.001392882 17 8 -0.000716536 0.001153610 -0.000553869 18 1 0.000098651 0.000039064 -0.000175501 19 1 0.000019880 -0.000040449 -0.000059225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392882 RMS 0.000424335 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023191056 at pt 72 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 8.49626 # 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 2.714496 -1.112918 -0.067339 2 6 0 1.513209 -1.403961 0.582247 3 6 0 0.519775 -0.420063 0.686938 4 6 0 0.737236 0.857173 0.129841 5 6 0 1.952417 1.145330 -0.502292 6 6 0 2.938530 0.161119 -0.601634 7 1 0 -1.011121 -0.100590 2.179156 8 1 0 3.478351 -1.883586 -0.163928 9 1 0 1.341456 -2.398220 0.989810 10 6 0 -0.810048 -0.708899 1.280647 11 6 0 -0.367891 1.868156 0.176696 12 1 0 2.124165 2.131027 -0.932588 13 1 0 3.877381 0.381564 -1.106216 14 1 0 -0.217327 2.710661 -0.528348 15 16 0 -2.039537 -0.290851 -0.029490 16 8 0 -1.637123 1.327268 -0.228985 17 8 0 -1.699989 -1.120373 -1.179303 18 1 0 -0.515233 2.269573 1.199730 19 1 0 -0.929089 -1.762372 1.584242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421937 1.402115 0.000000 4 C 2.798160 2.433009 1.410311 0.000000 5 C 2.422732 2.804998 2.432526 1.399747 0.000000 6 C 1.399584 2.425406 2.801530 2.421827 1.396767 7 H 4.466741 3.259009 2.161579 2.858978 4.186292 8 H 1.089373 2.156062 3.408672 3.887387 3.408415 9 H 2.157499 1.088190 2.163330 3.420850 3.893121 10 C 3.795090 2.523568 1.484704 2.484154 3.774685 11 C 4.295051 3.796019 2.506839 1.498528 2.523358 12 H 3.408860 3.894115 3.421255 2.162182 1.089151 13 H 2.159872 3.410032 3.889926 3.408013 2.157208 14 H 4.840235 4.599815 3.438266 2.186281 2.675581 15 S 4.824733 3.772961 2.660835 3.008955 4.268706 16 O 4.991716 4.247624 2.923062 2.446902 3.604525 17 O 4.552384 3.675340 2.983395 3.400678 4.351072 18 H 4.845396 4.241547 2.927173 2.169842 3.201578 19 H 4.052804 2.664071 2.169368 3.428402 4.594718 6 7 8 9 10 6 C 0.000000 7 H 4.837462 0.000000 8 H 2.159586 5.368844 0.000000 9 H 3.410800 3.496894 2.482394 0.000000 10 C 4.283895 1.103534 4.675153 2.750884 0.000000 11 C 3.801605 2.880894 5.383788 4.667439 2.838208 12 H 2.157141 4.949049 4.306016 4.982201 4.644695 13 H 1.088411 5.909619 2.485566 4.307138 5.371984 14 H 4.057706 3.982942 5.907449 5.552952 3.913717 15 S 5.031180 2.443758 5.744734 4.112309 1.844686 16 O 4.736600 2.868763 6.040025 4.923075 2.666275 17 O 4.846833 3.576835 5.331856 3.948206 2.648144 18 H 4.429331 2.612060 5.920896 5.027888 2.994121 19 H 4.841111 1.766967 4.743029 2.431672 1.102790 11 12 13 14 15 11 C 0.000000 12 H 2.740430 0.000000 13 H 4.677409 2.482847 0.000000 14 H 1.108861 2.445807 4.746078 0.000000 15 S 2.738288 4.900764 6.051561 3.546602 0.000000 16 O 1.438084 3.910035 5.663360 2.004798 1.679299 17 O 3.541825 5.025597 5.776523 4.159189 1.457899 18 H 1.108803 3.395938 5.308203 1.808192 3.223392 19 H 3.934064 5.551158 5.910768 4.997767 2.450020 16 17 18 19 16 O 0.000000 17 O 2.626405 0.000000 18 H 2.046412 4.307573 0.000000 19 H 3.651710 2.940006 4.071328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979674 0.8233312 0.6840727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6621493335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000550 -0.000137 -0.000202 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758759805731E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638474 0.000191427 0.000763296 2 6 0.000415919 0.000054185 0.000253392 3 6 0.000115243 -0.000249282 -0.000407516 4 6 -0.000072010 -0.000319002 -0.000656057 5 6 0.000112149 -0.000265423 -0.000372882 6 6 0.000425340 0.000094282 0.000412564 7 1 0.000030150 -0.000062144 -0.000017995 8 1 0.000056922 0.000057949 0.000124218 9 1 0.000042993 0.000014988 0.000040534 10 6 0.000137882 -0.000411588 -0.000377361 11 6 0.000003067 -0.000116794 -0.000761322 12 1 -0.000000840 -0.000037026 -0.000053697 13 1 0.000038938 0.000021639 0.000068982 14 1 -0.000045588 -0.000120222 -0.000093322 15 16 -0.000722471 -0.000040791 0.000534597 16 8 -0.000579068 0.000169649 0.001265257 17 8 -0.000701618 0.001024493 -0.000493663 18 1 0.000086979 0.000031178 -0.000170471 19 1 0.000017539 -0.000037517 -0.000058554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265257 RMS 0.000379793 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026199327 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 8.76204 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723872 -1.110036 -0.056213 2 6 0 1.519387 -1.403445 0.586244 3 6 0 0.521067 -0.423329 0.681165 4 6 0 0.736287 0.852497 0.120319 5 6 0 1.953533 1.142007 -0.507671 6 6 0 2.945064 0.162232 -0.595825 7 1 0 -1.006222 -0.110938 2.177240 8 1 0 3.492330 -1.877261 -0.143003 9 1 0 1.349488 -2.396574 0.997353 10 6 0 -0.808064 -0.715124 1.275061 11 6 0 -0.366659 1.866167 0.165515 12 1 0 2.123401 2.126192 -0.942233 13 1 0 3.886097 0.384815 -1.095369 14 1 0 -0.220387 2.699131 -0.551858 15 16 0 -2.043536 -0.290897 -0.026423 16 8 0 -1.644525 1.328489 -0.215593 17 8 0 -1.707833 -1.109530 -1.185169 18 1 0 -0.500093 2.281009 1.185321 19 1 0 -0.925858 -1.770085 1.574220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422321 1.402241 0.000000 4 C 2.798785 2.433024 1.410177 0.000000 5 C 2.422589 2.804364 2.432193 1.399956 0.000000 6 C 1.399562 2.425115 2.801668 2.422401 1.396734 7 H 4.460954 3.252775 2.160658 2.862773 4.187931 8 H 1.089355 2.156109 3.409043 3.888019 3.408351 9 H 2.157339 1.088201 2.163319 3.420769 3.892495 10 C 3.795104 2.522951 1.484738 2.485132 3.775378 11 C 4.296315 3.797965 2.509132 1.498685 2.522077 12 H 3.408632 3.893509 3.420958 2.162269 1.089184 13 H 2.159906 3.409840 3.890063 3.408508 2.157205 14 H 4.839844 4.599263 3.438002 2.185660 2.674419 15 S 4.837360 3.782531 2.663721 3.009368 4.273332 16 O 5.005467 4.256377 2.926232 2.451055 3.614707 17 O 4.573243 3.693134 2.986983 3.395227 4.351324 18 H 4.840924 4.244101 2.934346 2.168758 3.191211 19 H 4.051482 2.662658 2.169076 3.428482 4.594066 6 7 8 9 10 6 C 0.000000 7 H 4.834994 0.000000 8 H 2.159648 5.361007 0.000000 9 H 3.410508 3.487927 2.482312 0.000000 10 C 4.284382 1.103737 4.674917 2.749440 0.000000 11 C 3.801386 2.892235 5.385186 4.669911 2.844115 12 H 2.156912 4.952818 4.305854 4.981601 4.645746 13 H 1.088407 5.906820 2.485768 4.306971 5.372517 14 H 4.056831 3.995248 5.907182 5.552547 3.916649 15 S 5.041396 2.442240 5.759857 4.122450 1.843968 16 O 4.750690 2.864443 6.055525 4.930663 2.664220 17 O 4.859439 3.577043 5.358845 3.970780 2.649127 18 H 4.419367 2.638462 5.915665 5.033494 3.013256 19 H 4.840143 1.767161 4.741385 2.429499 1.102866 11 12 13 14 15 11 C 0.000000 12 H 2.737721 0.000000 13 H 4.676554 2.482527 0.000000 14 H 1.108986 2.444176 4.744963 0.000000 15 S 2.738920 4.903509 6.062984 3.541218 0.000000 16 O 1.437805 3.919389 5.679111 2.004970 1.678513 17 O 3.532402 5.020684 5.790784 4.137569 1.457926 18 H 1.109010 3.381298 5.294881 1.808551 3.235002 19 H 3.939477 5.550810 5.909756 4.999179 2.449338 16 17 18 19 16 O 0.000000 17 O 2.624503 0.000000 18 H 2.044402 4.309711 0.000000 19 H 3.649804 2.943136 4.091928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041432 0.8201248 0.6818788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5592199025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760781495844E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564672 0.000184228 0.000684058 2 6 0.000377881 0.000062111 0.000246802 3 6 0.000111209 -0.000225469 -0.000350217 4 6 -0.000060922 -0.000284902 -0.000567541 5 6 0.000099930 -0.000239128 -0.000331723 6 6 0.000362923 0.000089140 0.000354328 7 1 0.000025698 -0.000060564 -0.000017587 8 1 0.000047590 0.000055800 0.000110777 9 1 0.000039322 0.000016010 0.000038739 10 6 0.000120469 -0.000386617 -0.000350468 11 6 -0.000004994 -0.000105453 -0.000683888 12 1 -0.000001084 -0.000034297 -0.000047799 13 1 0.000032370 0.000019695 0.000058184 14 1 -0.000045091 -0.000116790 -0.000077329 15 16 -0.000633494 -0.000025439 0.000452399 16 8 -0.000457226 0.000151777 0.001138617 17 8 -0.000670464 0.000910241 -0.000434716 18 1 0.000075787 0.000023603 -0.000165715 19 1 0.000015424 -0.000033946 -0.000056920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138617 RMS 0.000338348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029735083 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 9.02782 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733145 -1.106972 -0.045068 2 6 0 1.525677 -1.402764 0.590537 3 6 0 0.522425 -0.426587 0.675606 4 6 0 0.735412 0.847824 0.111070 5 6 0 1.954600 1.138705 -0.513000 6 6 0 2.951385 0.163419 -0.590236 7 1 0 -1.001583 -0.122027 2.175329 8 1 0 3.506118 -1.870666 -0.122139 9 1 0 1.357742 -2.394690 1.005373 10 6 0 -0.806123 -0.721645 1.269276 11 6 0 -0.365405 1.864113 0.154233 12 1 0 2.122537 2.121351 -0.951859 13 1 0 3.894389 0.388094 -1.085098 14 1 0 -0.223625 2.687151 -0.575584 15 16 0 -2.047473 -0.290871 -0.023467 16 8 0 -1.651408 1.329628 -0.202150 17 8 0 -1.716150 -1.098764 -1.191008 18 1 0 -0.485074 2.292641 1.170303 19 1 0 -0.922663 -1.778222 1.563486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422721 1.402381 0.000000 4 C 2.799382 2.433013 1.410032 0.000000 5 C 2.422428 2.803718 2.431882 1.400176 0.000000 6 C 1.399546 2.424830 2.801841 2.422968 1.396685 7 H 4.455162 3.246366 2.159751 2.866867 4.189937 8 H 1.089337 2.156151 3.409426 3.888622 3.408269 9 H 2.157169 1.088213 2.163314 3.420668 3.891861 10 C 3.795049 2.522281 1.484770 2.486163 3.776109 11 C 4.297450 3.799873 2.511450 1.498835 2.520682 12 H 3.408398 3.892893 3.420671 2.162361 1.089216 13 H 2.159948 3.409652 3.890235 3.409003 2.157197 14 H 4.839349 4.598619 3.437649 2.185033 2.673249 15 S 4.849824 3.792190 2.666739 3.009847 4.277841 16 O 5.018565 4.264761 2.929214 2.455026 3.624413 17 O 4.594504 3.711571 2.991201 3.390394 4.352053 18 H 4.836468 4.246795 2.941765 2.167731 3.180736 19 H 4.050056 2.661196 2.168761 3.428533 4.593354 6 7 8 9 10 6 C 0.000000 7 H 4.832782 0.000000 8 H 2.159710 5.353079 0.000000 9 H 3.410218 3.478535 2.482217 0.000000 10 C 4.284856 1.103938 4.674581 2.747915 0.000000 11 C 3.801012 2.904187 5.386432 4.672374 2.850210 12 H 2.156677 4.957032 4.305686 4.980993 4.646839 13 H 1.088404 5.904333 2.485969 4.306801 5.373027 14 H 4.055876 4.008019 5.906800 5.552050 3.919528 15 S 5.051356 2.440717 5.774761 4.132803 1.843285 16 O 4.764069 2.860416 6.070284 4.937979 2.662202 17 O 4.872362 3.577268 5.386129 3.994036 2.650163 18 H 4.409346 2.665986 5.910426 5.039270 3.032951 19 H 4.839084 1.767360 4.739618 2.427297 1.102948 11 12 13 14 15 11 C 0.000000 12 H 2.734861 0.000000 13 H 4.675513 2.482215 0.000000 14 H 1.109110 2.442578 4.743765 0.000000 15 S 2.739504 4.906089 6.074026 3.535516 0.000000 16 O 1.437527 3.928301 5.694027 2.005215 1.677740 17 O 3.523183 5.016158 5.805180 4.115765 1.457950 18 H 1.109214 3.366384 5.281461 1.808898 3.246646 19 H 3.945013 5.550393 5.908631 5.000382 2.448638 16 17 18 19 16 O 0.000000 17 O 2.622807 0.000000 18 H 2.042390 4.311956 0.000000 19 H 3.647912 2.945933 4.113150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102051 0.8169528 0.6797121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4556559668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762582791987E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494432 0.000174077 0.000606927 2 6 0.000337875 0.000066335 0.000232686 3 6 0.000105243 -0.000202862 -0.000299900 4 6 -0.000051644 -0.000252264 -0.000488149 5 6 0.000090110 -0.000213790 -0.000290642 6 6 0.000308121 0.000083855 0.000304906 7 1 0.000021944 -0.000058277 -0.000017293 8 1 0.000038891 0.000053110 0.000097785 9 1 0.000035233 0.000016464 0.000035923 10 6 0.000104576 -0.000358383 -0.000321170 11 6 -0.000014124 -0.000094129 -0.000613923 12 1 -0.000000984 -0.000031498 -0.000041851 13 1 0.000026710 0.000017878 0.000049234 14 1 -0.000044732 -0.000113873 -0.000062176 15 16 -0.000551651 -0.000015820 0.000383912 16 8 -0.000351794 0.000135599 0.001017332 17 8 -0.000626930 0.000807133 -0.000377500 18 1 0.000065207 0.000016296 -0.000161639 19 1 0.000013516 -0.000029850 -0.000054461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017332 RMS 0.000299736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034072207 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 9.29361 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742281 -1.103753 -0.033951 2 6 0 1.532018 -1.401944 0.595043 3 6 0 0.523828 -0.429832 0.670237 4 6 0 0.734606 0.843164 0.102079 5 6 0 1.955645 1.135441 -0.518227 6 6 0 2.957520 0.164682 -0.584812 7 1 0 -0.997170 -0.133792 2.173434 8 1 0 3.519659 -1.863851 -0.101422 9 1 0 1.366116 -2.392611 1.013722 10 6 0 -0.804227 -0.728428 1.263326 11 6 0 -0.364152 1.861994 0.142778 12 1 0 2.121630 2.116531 -0.961369 13 1 0 3.902323 0.391412 -1.075280 14 1 0 -0.227074 2.674651 -0.599649 15 16 0 -2.051349 -0.290789 -0.020589 16 8 0 -1.657805 1.330678 -0.188660 17 8 0 -1.724837 -1.088047 -1.196794 18 1 0 -0.470181 2.304545 1.154564 19 1 0 -0.919501 -1.786729 1.552115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423136 1.402535 0.000000 4 C 2.799955 2.432979 1.409876 0.000000 5 C 2.422253 2.803061 2.431590 1.400408 0.000000 6 C 1.399537 2.424548 2.802045 2.423531 1.396624 7 H 4.449368 3.239803 2.158860 2.871237 4.192268 8 H 1.089319 2.156186 3.409820 3.889198 3.408169 9 H 2.156989 1.088226 2.163315 3.420546 3.891216 10 C 3.794932 2.521560 1.484803 2.487248 3.776881 11 C 4.298467 3.801749 2.513800 1.498980 2.519180 12 H 3.408158 3.892265 3.420392 2.162457 1.089249 13 H 2.159996 3.409465 3.890438 3.409499 2.157184 14 H 4.838742 4.597861 3.437191 2.184399 2.672089 15 S 4.862096 3.801866 2.669851 3.010389 4.282263 16 O 5.031019 4.272750 2.932000 2.458827 3.633697 17 O 4.616015 3.730457 2.995921 3.386075 4.353194 18 H 4.832077 4.249697 2.949482 2.166765 3.170120 19 H 4.048544 2.659697 2.168426 3.428558 4.592587 6 7 8 9 10 6 C 0.000000 7 H 4.830795 0.000000 8 H 2.159771 5.345075 0.000000 9 H 3.409930 3.468764 2.482112 0.000000 10 C 4.285323 1.104137 4.674153 2.746305 0.000000 11 C 3.800495 2.916751 5.387535 4.674830 2.856497 12 H 2.156437 4.961639 4.305511 4.980376 4.647978 13 H 1.088402 5.902120 2.486170 4.306629 5.373521 14 H 4.054849 4.021243 5.906288 5.551429 3.922337 15 S 5.061083 2.439196 5.789402 4.143250 1.842628 16 O 4.776789 2.856676 6.084304 4.944968 2.660221 17 O 4.885521 3.577505 5.413542 4.017743 2.651233 18 H 4.399269 2.694680 5.905238 5.045304 3.053251 19 H 4.837949 1.767561 4.737749 2.425078 1.103036 11 12 13 14 15 11 C 0.000000 12 H 2.731858 0.000000 13 H 4.674301 2.481910 0.000000 14 H 1.109235 2.441056 4.742502 0.000000 15 S 2.740036 4.908565 6.084733 3.529465 0.000000 16 O 1.437249 3.936849 5.708182 2.005534 1.676986 17 O 3.514065 5.011991 5.819664 4.093625 1.457974 18 H 1.109415 3.351120 5.267928 1.809238 3.258348 19 H 3.950673 5.549911 5.907409 5.001345 2.447920 16 17 18 19 16 O 0.000000 17 O 2.621271 0.000000 18 H 2.040372 4.314246 0.000000 19 H 3.646041 2.948427 4.135028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161719 0.8138272 0.6775762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3522668983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764177596532E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-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 0.000427969 0.000161371 0.000532667 2 6 0.000296995 0.000067512 0.000212942 3 6 0.000097735 -0.000181218 -0.000255867 4 6 -0.000043887 -0.000220857 -0.000417191 5 6 0.000082320 -0.000189431 -0.000250282 6 6 0.000260075 0.000078463 0.000262993 7 1 0.000018765 -0.000055357 -0.000017117 8 1 0.000030865 0.000049916 0.000085354 9 1 0.000030888 0.000016402 0.000032384 10 6 0.000090071 -0.000327603 -0.000290470 11 6 -0.000024103 -0.000082506 -0.000550799 12 1 -0.000000600 -0.000028623 -0.000035969 13 1 0.000021820 0.000016172 0.000041855 14 1 -0.000044624 -0.000111771 -0.000047569 15 16 -0.000476328 -0.000010738 0.000325709 16 8 -0.000260742 0.000121653 0.000903950 17 8 -0.000574285 0.000712882 -0.000322633 18 1 0.000055277 0.000009117 -0.000158634 19 1 0.000011790 -0.000025382 -0.000051322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903950 RMS 0.000263824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039541987 at pt 72 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 9.55941 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751245 -1.100412 -0.022910 2 6 0 1.538349 -1.401010 0.599676 3 6 0 0.525254 -0.433055 0.665032 4 6 0 0.733860 0.838528 0.093329 5 6 0 1.956698 1.132232 -0.523299 6 6 0 2.963490 0.166022 -0.579498 7 1 0 -0.992957 -0.146158 2.171562 8 1 0 3.532894 -1.856873 -0.080946 9 1 0 1.374504 -2.390381 1.022247 10 6 0 -0.802375 -0.735435 1.257241 11 6 0 -0.362919 1.859812 0.131070 12 1 0 2.120746 2.111767 -0.970660 13 1 0 3.909960 0.394779 -1.065788 14 1 0 -0.230781 2.661540 -0.624214 15 16 0 -2.055159 -0.290671 -0.017764 16 8 0 -1.663756 1.331635 -0.175099 17 8 0 -1.733787 -1.077361 -1.202501 18 1 0 -0.455406 2.316823 1.137963 19 1 0 -0.916364 -1.795547 1.540191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396097 0.000000 3 C 2.423564 1.402701 0.000000 4 C 2.800507 2.432925 1.409711 0.000000 5 C 2.422064 2.802392 2.431313 1.400651 0.000000 6 C 1.399533 2.424266 2.802275 2.424090 1.396550 7 H 4.443575 3.233109 2.157987 2.875858 4.194880 8 H 1.089301 2.156215 3.410225 3.889749 3.408052 9 H 2.156801 1.088240 2.163320 3.420405 3.890561 10 C 3.794761 2.520788 1.484838 2.488387 3.777696 11 C 4.299378 3.803600 2.516189 1.499123 2.517577 12 H 3.407911 3.891625 3.420117 2.162560 1.089281 13 H 2.160049 3.409277 3.890666 3.409997 2.157166 14 H 4.838009 4.596960 3.436606 2.183752 2.670961 15 S 4.874139 3.811481 2.673016 3.010990 4.286632 16 O 5.042841 4.280316 2.934573 2.462473 3.642621 17 O 4.637616 3.749596 3.001013 3.382172 4.354686 18 H 4.827808 4.252893 2.957564 2.165865 3.159318 19 H 4.046956 2.658166 2.168075 3.428557 4.591771 6 7 8 9 10 6 C 0.000000 7 H 4.829002 0.000000 8 H 2.159833 5.337009 0.000000 9 H 3.409643 3.458660 2.481998 0.000000 10 C 4.285788 1.104333 4.673641 2.744607 0.000000 11 C 3.799846 2.929927 5.388511 4.677283 2.862987 12 H 2.156189 4.966582 4.305329 4.979749 4.649166 13 H 1.088399 5.900139 2.486369 4.306454 5.374007 14 H 4.053761 4.034903 5.905628 5.550647 3.925052 15 S 5.070597 2.437684 5.803733 4.153672 1.841988 16 O 4.788904 2.853185 6.097591 4.951572 2.658262 17 O 4.898832 3.577747 5.440905 4.041658 2.652315 18 H 4.389131 2.724622 5.900170 5.051706 3.074231 19 H 4.836745 1.767761 4.735794 2.422843 1.103128 11 12 13 14 15 11 C 0.000000 12 H 2.728714 0.000000 13 H 4.672931 2.481609 0.000000 14 H 1.109360 2.439663 4.741195 0.000000 15 S 2.740512 4.910998 6.095149 3.523022 0.000000 16 O 1.436972 3.945121 5.721655 2.005933 1.676254 17 O 3.504951 5.008165 5.834190 4.070974 1.458000 18 H 1.109615 3.335401 5.254255 1.809572 3.270158 19 H 3.956460 5.549371 5.906104 5.002029 2.447187 16 17 18 19 16 O 0.000000 17 O 2.619871 0.000000 18 H 2.038341 4.316540 0.000000 19 H 3.644184 2.950649 4.157626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220589 0.8107606 0.6754747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2498391599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765579627271E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 0.000365646 0.000146657 0.000462019 2 6 0.000256341 0.000066236 0.000189433 3 6 0.000089096 -0.000160537 -0.000217396 4 6 -0.000037472 -0.000190613 -0.000354007 5 6 0.000075992 -0.000166147 -0.000211334 6 6 0.000218000 0.000073004 0.000227354 7 1 0.000016062 -0.000051916 -0.000017032 8 1 0.000023575 0.000046276 0.000073600 9 1 0.000026460 0.000015885 0.000028404 10 6 0.000076867 -0.000295174 -0.000259200 11 6 -0.000034869 -0.000070496 -0.000493852 12 1 -0.000000020 -0.000025685 -0.000030282 13 1 0.000017578 0.000014572 0.000035783 14 1 -0.000044866 -0.000110773 -0.000033141 15 16 -0.000407202 -0.000009036 0.000275523 16 8 -0.000181898 0.000110280 0.000799669 17 8 -0.000515473 0.000626335 -0.000270826 18 1 0.000045963 0.000001846 -0.000157054 19 1 0.000010221 -0.000020714 -0.000047659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799669 RMS 0.000230594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 50 Maximum DWI gradient std dev = 0.046727933 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 9.82521 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.759996 -1.096986 -0.011997 2 6 0 1.544607 -1.399990 0.604352 3 6 0 0.526682 -0.436244 0.659964 4 6 0 0.733168 0.833932 0.084806 5 6 0 1.957787 1.129099 -0.528157 6 6 0 2.969317 0.167437 -0.574237 7 1 0 -0.988917 -0.159042 2.169717 8 1 0 3.545756 -1.849801 -0.060807 9 1 0 1.382796 -2.388047 1.030800 10 6 0 -0.800570 -0.742625 1.251056 11 6 0 -0.361726 1.857571 0.119012 12 1 0 2.119951 2.107101 -0.979620 13 1 0 3.917356 0.398204 -1.056500 14 1 0 -0.234801 2.647700 -0.649462 15 16 0 -2.058899 -0.290533 -0.014971 16 8 0 -1.669297 1.332495 -0.161425 17 8 0 -1.742889 -1.066694 -1.208103 18 1 0 -0.440737 2.329603 1.120327 19 1 0 -0.913252 -1.804611 1.527803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396018 0.000000 3 C 2.424006 1.402879 0.000000 4 C 2.801044 2.432852 1.409536 0.000000 5 C 2.421862 2.801711 2.431047 1.400906 0.000000 6 C 1.399534 2.423984 2.802526 2.424648 1.396464 7 H 4.437788 3.226308 2.157135 2.880699 4.197724 8 H 1.089281 2.156239 3.410641 3.890281 3.407919 9 H 2.156604 1.088255 2.163328 3.420245 3.889895 10 C 3.794536 2.519962 1.484876 2.489583 3.778555 11 C 4.300200 3.805438 2.518627 1.499266 2.515877 12 H 3.407657 3.890973 3.419846 2.162667 1.089314 13 H 2.160107 3.409086 3.890916 3.410497 2.157143 14 H 4.837132 4.595882 3.435864 2.183087 2.669889 15 S 4.885911 3.820957 2.676191 3.011647 4.290977 16 O 5.054042 4.287431 2.936910 2.465975 3.651246 17 O 4.659137 3.768781 3.006343 3.378588 4.356471 18 H 4.823729 4.256487 2.966098 2.165038 3.148273 19 H 4.045301 2.656605 2.167713 3.428535 4.590913 6 7 8 9 10 6 C 0.000000 7 H 4.827369 0.000000 8 H 2.159894 5.328900 0.000000 9 H 3.409354 3.448278 2.481877 0.000000 10 C 4.286252 1.104528 4.673048 2.742812 0.000000 11 C 3.799078 2.943720 5.389375 4.679743 2.869691 12 H 2.155934 4.971799 4.305138 4.979111 4.650408 13 H 1.088397 5.898348 2.486568 4.306276 5.374489 14 H 4.052621 4.048982 5.904799 5.549654 3.927641 15 S 5.079909 2.436188 5.817696 4.163949 1.841359 16 O 4.800471 2.849881 6.110149 4.957732 2.656296 17 O 4.912205 3.577985 5.468027 4.065535 2.653385 18 H 4.378924 2.755916 5.895306 5.058608 3.095989 19 H 4.835482 1.767958 4.733759 2.420588 1.103223 11 12 13 14 15 11 C 0.000000 12 H 2.725432 0.000000 13 H 4.671416 2.481311 0.000000 14 H 1.109489 2.438465 4.739865 0.000000 15 S 2.740931 4.913450 6.105307 3.516124 0.000000 16 O 1.436696 3.953209 5.734523 2.006421 1.675547 17 O 3.495737 5.004669 5.848700 4.047609 1.458031 18 H 1.109814 3.319098 5.240406 1.809903 3.282143 19 H 3.962380 5.548782 5.904726 5.002385 2.446445 16 17 18 19 16 O 0.000000 17 O 2.618599 0.000000 18 H 2.036289 4.318799 0.000000 19 H 3.642325 2.952627 4.181032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278776 0.8077669 0.6734121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1491915632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766802864463E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307872 0.000130512 0.000395816 2 6 0.000217124 0.000063039 0.000163924 3 6 0.000079689 -0.000140832 -0.000183812 4 6 -0.000032345 -0.000161656 -0.000297959 5 6 0.000070607 -0.000144141 -0.000174568 6 6 0.000181172 0.000067628 0.000196814 7 1 0.000013759 -0.000048091 -0.000016997 8 1 0.000017096 0.000042275 0.000062639 9 1 0.000022119 0.000014979 0.000024250 10 6 0.000064918 -0.000262100 -0.000228103 11 6 -0.000046391 -0.000058166 -0.000442388 12 1 0.000000651 -0.000022720 -0.000024919 13 1 0.000013879 0.000013072 0.000030768 14 1 -0.000045531 -0.000111133 -0.000018463 15 16 -0.000344195 -0.000009667 0.000231931 16 8 -0.000113149 0.000101736 0.000704801 17 8 -0.000453250 0.000547091 -0.000222891 18 1 0.000037185 -0.000005802 -0.000157210 19 1 0.000008788 -0.000016025 -0.000043633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704801 RMS 0.000200145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056315981 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 10.09101 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768489 -1.093515 -0.001265 2 6 0 1.550727 -1.398910 0.608989 3 6 0 0.528086 -0.439384 0.655015 4 6 0 0.732523 0.829394 0.076502 5 6 0 1.958937 1.126067 -0.532740 6 6 0 2.975014 0.168928 -0.568978 7 1 0 -0.985032 -0.172352 2.167901 8 1 0 3.558177 -1.842711 -0.041113 9 1 0 1.390889 -2.385659 1.039236 10 6 0 -0.798817 -0.749953 1.244805 11 6 0 -0.360598 1.855273 0.106506 12 1 0 2.119307 2.102575 -0.988137 13 1 0 3.924556 0.401694 -1.047302 14 1 0 -0.239204 2.632990 -0.675593 15 16 0 -2.062562 -0.290395 -0.012194 16 8 0 -1.674463 1.333255 -0.147585 17 8 0 -1.752022 -1.056034 -1.213579 18 1 0 -0.426162 2.343022 1.101459 19 1 0 -0.910161 -1.813855 1.515051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395930 0.000000 3 C 2.424458 1.403068 0.000000 4 C 2.801569 2.432763 1.409351 0.000000 5 C 2.421649 2.801016 2.430789 1.401172 0.000000 6 C 1.399540 2.423699 2.802795 2.425206 1.396366 7 H 4.432014 3.219429 2.156306 2.885730 4.200751 8 H 1.089261 2.156258 3.411066 3.890797 3.407772 9 H 2.156400 1.088271 2.163340 3.420069 3.889217 10 C 3.794259 2.519080 1.484917 2.490838 3.779462 11 C 4.300948 3.807276 2.521125 1.499413 2.514084 12 H 3.407396 3.890308 3.419575 2.162780 1.089345 13 H 2.160170 3.408891 3.891183 3.411002 2.157115 14 H 4.836091 4.594586 3.434929 2.182397 2.668904 15 S 4.897364 3.830213 2.679332 3.012357 4.295321 16 O 5.064627 4.294063 2.938986 2.469346 3.659627 17 O 4.680399 3.787805 3.011776 3.375220 4.358477 18 H 4.819916 4.260595 2.975179 2.164291 3.136923 19 H 4.043584 2.655013 2.167345 3.428498 4.590023 6 7 8 9 10 6 C 0.000000 7 H 4.825862 0.000000 8 H 2.159957 5.320770 0.000000 9 H 3.409064 3.437676 2.481750 0.000000 10 C 4.286718 1.104720 4.672376 2.740913 0.000000 11 C 3.798202 2.958129 5.390146 4.682221 2.876624 12 H 2.155671 4.977227 4.304937 4.978462 4.651709 13 H 1.088395 5.896704 2.486766 4.306094 5.374970 14 H 4.051439 4.063454 5.903776 5.548394 3.930064 15 S 5.089023 2.434710 5.831228 4.173962 1.840731 16 O 4.811534 2.846689 6.121978 4.963391 2.654291 17 O 4.925536 3.578208 5.494702 4.089128 2.654419 18 H 4.368643 2.788681 5.890738 5.066160 3.118640 19 H 4.834169 1.768150 4.731651 2.418303 1.103321 11 12 13 14 15 11 C 0.000000 12 H 2.722009 0.000000 13 H 4.669765 2.481012 0.000000 14 H 1.109622 2.437539 4.738538 0.000000 15 S 2.741288 4.915974 6.115228 3.508691 0.000000 16 O 1.436421 3.961196 5.746852 2.007006 1.674870 17 O 3.486315 5.001483 5.863118 4.023301 1.458069 18 H 1.110013 3.302066 5.226344 1.810234 3.294376 19 H 3.968440 5.548158 5.903287 5.002353 2.445697 16 17 18 19 16 O 0.000000 17 O 2.617454 0.000000 18 H 2.034206 4.320982 0.000000 19 H 3.640442 2.954394 4.205347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9336356 0.8048613 0.6713950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0512124736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 0.000066 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767861945786E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-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 0.000255229 0.000113716 0.000334840 2 6 0.000180361 0.000058480 0.000138133 3 6 0.000069951 -0.000122351 -0.000154509 4 6 -0.000028413 -0.000134077 -0.000248615 5 6 0.000065519 -0.000123625 -0.000140721 6 6 0.000149067 0.000062303 0.000170375 7 1 0.000011796 -0.000044035 -0.000016962 8 1 0.000011512 0.000038021 0.000052597 9 1 0.000018029 0.000013770 0.000020169 10 6 0.000054205 -0.000229415 -0.000197918 11 6 -0.000058622 -0.000045669 -0.000395725 12 1 0.000001315 -0.000019777 -0.000020007 13 1 0.000010641 0.000011670 0.000026592 14 1 -0.000046660 -0.000113058 -0.000003083 15 16 -0.000287339 -0.000011718 0.000193916 16 8 -0.000052586 0.000096146 0.000619182 17 8 -0.000390321 0.000475273 -0.000179513 18 1 0.000028842 -0.000014159 -0.000159344 19 1 0.000007475 -0.000011496 -0.000039410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619182 RMS 0.000172677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069315572 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 10.35680 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.776680 -1.090042 0.009227 2 6 0 1.556650 -1.397799 0.613515 3 6 0 0.529445 -0.442463 0.650173 4 6 0 0.731915 0.824931 0.068414 5 6 0 1.960168 1.123160 -0.536992 6 6 0 2.980583 0.170491 -0.563681 7 1 0 -0.981288 -0.185989 2.166121 8 1 0 3.570083 -1.835683 -0.021975 9 1 0 1.398685 -2.383265 1.047423 10 6 0 -0.797121 -0.757377 1.238531 11 6 0 -0.359564 1.852913 0.093453 12 1 0 2.118867 2.098237 -0.996101 13 1 0 3.931588 0.405251 -1.038104 14 1 0 -0.244065 2.617252 -0.702795 15 16 0 -2.066135 -0.290274 -0.009419 16 8 0 -1.679279 1.333915 -0.133523 17 8 0 -1.761058 -1.045367 -1.218910 18 1 0 -0.411682 2.357213 1.081144 19 1 0 -0.907094 -1.823212 1.502041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395834 0.000000 3 C 2.424920 1.403268 0.000000 4 C 2.802087 2.432663 1.409158 0.000000 5 C 2.421427 2.800308 2.430535 1.401450 0.000000 6 C 1.399552 2.423409 2.803075 2.425766 1.396258 7 H 4.426266 3.212506 2.155503 2.890917 4.203910 8 H 1.089239 2.156271 3.411499 3.891303 3.407612 9 H 2.156188 1.088289 2.163354 3.419878 3.888528 10 C 3.793931 2.518138 1.484962 2.492153 3.780416 11 C 4.301640 3.809129 2.523692 1.499567 2.512202 12 H 3.407128 3.889629 3.419303 2.162899 1.089377 13 H 2.160235 3.408690 3.891462 3.411513 2.157082 14 H 4.834864 4.593025 3.433758 2.181677 2.668042 15 S 4.908445 3.839170 2.682398 3.013109 4.299680 16 O 5.074595 4.300181 2.940775 2.472590 3.667803 17 O 4.701210 3.806464 3.017178 3.371962 4.360624 18 H 4.816454 4.265339 2.984902 2.163637 3.125208 19 H 4.041809 2.653391 2.166977 3.428454 4.589112 6 7 8 9 10 6 C 0.000000 7 H 4.824451 0.000000 8 H 2.160021 5.312649 0.000000 9 H 3.408772 3.426919 2.481618 0.000000 10 C 4.287185 1.104909 4.671626 2.738904 0.000000 11 C 3.797229 2.973149 5.390843 4.684730 2.883795 12 H 2.155399 4.982800 4.304727 4.977801 4.653073 13 H 1.088393 5.895166 2.486964 4.305908 5.375450 14 H 4.050228 4.078277 5.902532 5.546807 3.932269 15 S 5.097928 2.433257 5.844262 4.183599 1.840098 16 O 4.822126 2.843530 6.133074 4.968492 2.652214 17 O 4.938703 3.578408 5.520717 4.112202 2.655396 18 H 4.358287 2.823031 5.886570 5.074514 3.142292 19 H 4.832814 1.768334 4.729470 2.415978 1.103420 11 12 13 14 15 11 C 0.000000 12 H 2.718443 0.000000 13 H 4.667990 2.480711 0.000000 14 H 1.109759 2.436976 4.737242 0.000000 15 S 2.741572 4.918614 6.124919 3.500631 0.000000 16 O 1.436149 3.969148 5.758690 2.007701 1.674231 17 O 3.476565 4.998570 5.877346 3.997802 1.458117 18 H 1.110211 3.284158 5.212040 1.810568 3.306921 19 H 3.974645 5.547513 5.901798 5.001863 2.444951 16 17 18 19 16 O 0.000000 17 O 2.616435 0.000000 18 H 2.032082 4.323032 0.000000 19 H 3.638515 2.955989 4.230666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9393355 0.8020607 0.6694320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9568817105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768772458495E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 0.000208258 0.000097039 0.000279906 2 6 0.000147068 0.000053086 0.000113600 3 6 0.000060281 -0.000105285 -0.000129037 4 6 -0.000025664 -0.000108073 -0.000205628 5 6 0.000060314 -0.000104900 -0.000110540 6 6 0.000121275 0.000057120 0.000147234 7 1 0.000010122 -0.000039913 -0.000016887 8 1 0.000006895 0.000033643 0.000043594 9 1 0.000014333 0.000012362 0.000016369 10 6 0.000044738 -0.000198176 -0.000169383 11 6 -0.000071395 -0.000033218 -0.000353220 12 1 0.000001875 -0.000016926 -0.000015666 13 1 0.000007801 0.000010356 0.000023073 14 1 -0.000048246 -0.000116666 0.000013407 15 16 -0.000236835 -0.000014354 0.000160819 16 8 0.000001368 0.000093546 0.000542432 17 8 -0.000329302 0.000411195 -0.000141315 18 1 0.000020833 -0.000023536 -0.000163596 19 1 0.000006280 -0.000007300 -0.000035163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542432 RMS 0.000148482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086970709 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 10.62259 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784522 -1.086610 0.019422 2 6 0 1.562320 -1.396682 0.617867 3 6 0 0.530736 -0.445464 0.645435 4 6 0 0.731335 0.820562 0.060546 5 6 0 1.961488 1.120400 -0.540863 6 6 0 2.986019 0.172120 -0.558320 7 1 0 -0.977678 -0.199854 2.164386 8 1 0 3.581407 -1.828797 -0.003504 9 1 0 1.406101 -2.380909 1.055255 10 6 0 -0.795489 -0.764850 1.232278 11 6 0 -0.358659 1.850482 0.079769 12 1 0 2.118664 2.094128 -1.003418 13 1 0 3.938465 0.408872 -1.028842 14 1 0 -0.249468 2.600324 -0.731216 15 16 0 -2.069606 -0.290187 -0.006638 16 8 0 -1.683761 1.334475 -0.119192 17 8 0 -1.769865 -1.034674 -1.224084 18 1 0 -0.397316 2.372277 1.059178 19 1 0 -0.904056 -1.832613 1.488885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395729 0.000000 3 C 2.425389 1.403475 0.000000 4 C 2.802601 2.432554 1.408956 0.000000 5 C 2.421197 2.799588 2.430284 1.401739 0.000000 6 C 1.399567 2.423113 2.803364 2.426329 1.396139 7 H 4.420561 3.205575 2.154728 2.896225 4.207153 8 H 1.089217 2.156279 3.411939 3.891802 3.407441 9 H 2.155970 1.088308 2.163369 3.419674 3.887828 10 C 3.793551 2.517137 1.485014 2.493527 3.781417 11 C 4.302294 3.811008 2.526334 1.499730 2.510236 12 H 3.406855 3.888938 3.419028 2.163023 1.089407 13 H 2.160303 3.408481 3.891749 3.412029 2.157043 14 H 4.833429 4.591151 3.432304 2.180920 2.667346 15 S 4.919099 3.847757 2.685348 3.013893 4.304053 16 O 5.083938 4.305755 2.942250 2.475703 3.675796 17 O 4.721381 3.824564 3.022422 3.368706 4.362812 18 H 4.813428 4.270830 2.995351 2.163086 3.113083 19 H 4.039981 2.651739 2.166615 3.428410 4.588192 6 7 8 9 10 6 C 0.000000 7 H 4.823110 0.000000 8 H 2.160087 5.304570 0.000000 9 H 3.408478 3.416076 2.481483 0.000000 10 C 4.287652 1.105097 4.670799 2.736783 0.000000 11 C 3.796172 2.988761 5.391488 4.687282 2.891203 12 H 2.155117 4.988454 4.304507 4.977131 4.654501 13 H 1.088392 5.893702 2.487161 4.305718 5.375929 14 H 4.049005 4.093385 5.901041 5.544824 3.934189 15 S 5.106606 2.431834 5.856730 4.192765 1.839455 16 O 4.832262 2.840326 6.143425 4.972992 2.650031 17 O 4.951568 3.578577 5.545860 4.134548 2.656299 18 H 4.347868 2.859049 5.882904 5.083809 3.167029 19 H 4.831427 1.768510 4.727221 2.413605 1.103519 11 12 13 14 15 11 C 0.000000 12 H 2.714735 0.000000 13 H 4.666105 2.480405 0.000000 14 H 1.109902 2.436878 4.736014 0.000000 15 S 2.741764 4.921395 6.134371 3.491843 0.000000 16 O 1.435878 3.977105 5.770064 2.008518 1.673640 17 O 3.466361 4.995873 5.891263 3.970861 1.458177 18 H 1.110409 3.265246 5.197480 1.810905 3.319824 19 H 3.980987 5.546864 5.900273 5.000827 2.444213 16 17 18 19 16 O 0.000000 17 O 2.615543 0.000000 18 H 2.029909 4.324869 0.000000 19 H 3.636523 2.957453 4.257058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449755 0.7993822 0.6675344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8672497406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769551067441E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 0.000167502 0.000081282 0.000231755 2 6 0.000118046 0.000047378 0.000091569 3 6 0.000051041 -0.000089854 -0.000107080 4 6 -0.000024031 -0.000083915 -0.000168793 5 6 0.000054718 -0.000088215 -0.000084615 6 6 0.000097527 0.000052105 0.000126827 7 1 0.000008703 -0.000035890 -0.000016736 8 1 0.000003284 0.000029308 0.000035744 9 1 0.000011145 0.000010865 0.000013024 10 6 0.000036559 -0.000169383 -0.000143241 11 6 -0.000084450 -0.000021021 -0.000314495 12 1 0.000002265 -0.000014258 -0.000011972 13 1 0.000005347 0.000009133 0.000020068 14 1 -0.000050220 -0.000121898 0.000031271 15 16 -0.000193016 -0.000016932 0.000132308 16 8 0.000049942 0.000093885 0.000474147 17 8 -0.000272637 0.000355181 -0.000108798 18 1 0.000013071 -0.000034182 -0.000169907 19 1 0.000005203 -0.000003592 -0.000031078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474147 RMS 0.000127912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110611965 at pt 142 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 10.88838 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.791976 -1.083256 0.029271 2 6 0 1.567699 -1.395582 0.622008 3 6 0 0.531942 -0.448375 0.640809 4 6 0 0.730771 0.816303 0.052912 5 6 0 1.962891 1.117805 -0.544318 6 6 0 2.991306 0.173806 -0.552887 7 1 0 -0.974200 -0.213848 2.162708 8 1 0 3.592096 -1.822122 0.014204 9 1 0 1.413080 -2.378627 1.062661 10 6 0 -0.793930 -0.772329 1.226091 11 6 0 -0.357919 1.847960 0.065402 12 1 0 2.118709 2.090282 -1.010025 13 1 0 3.945178 0.412547 -1.019495 14 1 0 -0.255490 2.582057 -0.760929 15 16 0 -2.072962 -0.290144 -0.003848 16 8 0 -1.687914 1.334938 -0.104564 17 8 0 -1.778321 -1.023935 -1.229097 18 1 0 -0.383109 2.388263 1.035391 19 1 0 -0.901058 -1.841997 1.475691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395615 0.000000 3 C 2.425862 1.403690 0.000000 4 C 2.803115 2.432439 1.408747 0.000000 5 C 2.420962 2.798859 2.430033 1.402037 0.000000 6 C 1.399587 2.422811 2.803656 2.426894 1.396011 7 H 4.414919 3.198672 2.153983 2.901616 4.210439 8 H 1.089193 2.156281 3.412383 3.892296 3.407261 9 H 2.155745 1.088328 2.163385 3.419462 3.887122 10 C 3.793122 2.516078 1.485072 2.494958 3.782462 11 C 4.302926 3.812923 2.529051 1.499905 2.508195 12 H 3.406577 3.888238 3.418752 2.163153 1.089437 13 H 2.160373 3.408265 3.892040 3.412549 2.156999 14 H 4.831768 4.588916 3.430516 2.180122 2.666865 15 S 4.929274 3.855917 2.688149 3.014691 4.308427 16 O 5.092641 4.310761 2.943391 2.478673 3.683600 17 O 4.740741 3.841947 3.027397 3.365348 4.364933 18 H 4.810914 4.277152 3.006581 2.162649 3.100526 19 H 4.038109 2.650061 2.166264 3.428371 4.587273 6 7 8 9 10 6 C 0.000000 7 H 4.821822 0.000000 8 H 2.160155 5.296572 0.000000 9 H 3.408182 3.405213 2.481345 0.000000 10 C 4.288116 1.105283 4.669899 2.734555 0.000000 11 C 3.795047 3.004920 5.392100 4.689883 2.898831 12 H 2.154828 4.994130 4.304279 4.976454 4.655988 13 H 1.088390 5.892289 2.487357 4.305525 5.376405 14 H 4.047794 4.108683 5.899283 5.542381 3.935743 15 S 5.115027 2.430444 5.868574 4.201391 1.838797 16 O 4.841934 2.837014 6.153019 4.976861 2.647721 17 O 4.963988 3.578714 5.569944 4.156006 2.657119 18 H 4.337410 2.896759 5.879832 5.094142 3.192880 19 H 4.830020 1.768675 4.724910 2.411182 1.103615 11 12 13 14 15 11 C 0.000000 12 H 2.710895 0.000000 13 H 4.664124 2.480096 0.000000 14 H 1.110051 2.437358 4.734896 0.000000 15 S 2.741835 4.924320 6.143559 3.482229 0.000000 16 O 1.435608 3.985071 5.780972 2.009468 1.673110 17 O 3.455583 4.993314 5.904731 3.942255 1.458252 18 H 1.110604 3.245245 5.182671 1.811245 3.333089 19 H 3.987443 5.546224 5.898723 4.999149 2.443490 16 17 18 19 16 O 0.000000 17 O 2.614771 0.000000 18 H 2.027686 4.326386 0.000000 19 H 3.634456 2.958834 4.284535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505495 0.7968416 0.6657150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7833521587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770215418984E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133361 0.000067195 0.000190901 2 6 0.000093771 0.000041833 0.000072930 3 6 0.000042570 -0.000076299 -0.000088447 4 6 -0.000023394 -0.000061884 -0.000137996 5 6 0.000048694 -0.000073765 -0.000063274 6 6 0.000077675 0.000047304 0.000108906 7 1 0.000007501 -0.000032127 -0.000016494 8 1 0.000000661 0.000025201 0.000029125 9 1 0.000008534 0.000009398 0.000010243 10 6 0.000029677 -0.000143893 -0.000120218 11 6 -0.000097325 -0.000009344 -0.000279465 12 1 0.000002454 -0.000011861 -0.000008963 13 1 0.000003284 0.000008010 0.000017483 14 1 -0.000052427 -0.000128459 0.000050494 15 16 -0.000156005 -0.000019066 0.000107973 16 8 0.000093753 0.000096772 0.000413978 17 8 -0.000222560 0.000307629 -0.000081876 18 1 0.000005517 -0.000046164 -0.000177944 19 1 0.000004257 -0.000000478 -0.000027356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413978 RMS 0.000111292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.141169165 at pt 188 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 11.15416 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799020 -1.080006 0.038741 2 6 0 1.572763 -1.394513 0.625923 3 6 0 0.533053 -0.451189 0.636311 4 6 0 0.730212 0.812166 0.045524 5 6 0 1.964361 1.115387 -0.547348 6 6 0 2.996421 0.175537 -0.547394 7 1 0 -0.970859 -0.227893 2.161095 8 1 0 3.602123 -1.815706 0.031088 9 1 0 1.419599 -2.376441 1.069616 10 6 0 -0.792450 -0.779781 1.220007 11 6 0 -0.357380 1.845319 0.050342 12 1 0 2.118987 2.086721 -1.015898 13 1 0 3.951704 0.416261 -1.010078 14 1 0 -0.262195 2.562340 -0.791900 15 16 0 -2.076190 -0.290154 -0.001047 16 8 0 -1.691726 1.335310 -0.089639 17 8 0 -1.786332 -1.013127 -1.233954 18 1 0 -0.369129 2.405135 1.009681 19 1 0 -0.898112 -1.851315 1.462547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395493 0.000000 3 C 2.426336 1.403910 0.000000 4 C 2.803627 2.432320 1.408533 0.000000 5 C 2.420724 2.798126 2.429784 1.402342 0.000000 6 C 1.399611 2.422505 2.803948 2.427458 1.395875 7 H 4.409361 3.191828 2.153272 2.907061 4.213737 8 H 1.089169 2.156278 3.412828 3.892787 3.407075 9 H 2.155516 1.088350 2.163403 3.419244 3.886412 10 C 3.792648 2.514968 1.485137 2.496438 3.783545 11 C 4.303548 3.814873 2.531834 1.500096 2.506096 12 H 3.406298 3.887534 3.418474 2.163285 1.089466 13 H 2.160444 3.408043 3.892331 3.413070 2.156949 14 H 4.829874 4.586281 3.428347 2.179280 2.666652 15 S 4.938939 3.863620 2.690782 3.015489 4.312777 16 O 5.100689 4.315188 2.944185 2.481478 3.691183 17 O 4.759167 3.858512 3.032031 3.361807 4.366886 18 H 4.808960 4.284337 3.018597 2.162337 3.087550 19 H 4.036201 2.648364 2.165930 3.428341 4.586366 6 7 8 9 10 6 C 0.000000 7 H 4.820579 0.000000 8 H 2.160224 5.288690 0.000000 9 H 3.407885 3.394389 2.481204 0.000000 10 C 4.288576 1.105467 4.668934 2.732233 0.000000 11 C 3.793870 3.021563 5.392694 4.692530 2.906640 12 H 2.154532 4.999787 4.304046 4.975774 4.657528 13 H 1.088388 5.890917 2.487551 4.305330 5.376876 14 H 4.046627 4.124050 5.897250 5.539425 3.936841 15 S 5.123158 2.429093 5.879761 4.209448 1.838124 16 O 4.851117 2.833559 6.161844 4.980091 2.645275 17 O 4.975843 3.578819 5.592844 4.176488 2.657852 18 H 4.326953 2.936098 5.877414 5.105547 3.219803 19 H 4.828600 1.768830 4.722548 2.408721 1.103709 11 12 13 14 15 11 C 0.000000 12 H 2.706942 0.000000 13 H 4.662071 2.479783 0.000000 14 H 1.110203 2.438528 4.733942 0.000000 15 S 2.741750 4.927369 6.152453 3.471707 0.000000 16 O 1.435334 3.993007 5.791387 2.010555 1.672660 17 O 3.444130 4.990803 5.917628 3.911824 1.458344 18 H 1.110794 3.224140 5.167654 1.811585 3.346672 19 H 3.993973 5.545602 5.897159 4.996726 2.442786 16 17 18 19 16 O 0.000000 17 O 2.614108 0.000000 18 H 2.025412 4.327456 0.000000 19 H 3.632311 2.960171 4.313036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560508 0.7944502 0.6639853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7060670905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000397 -0.000211 -0.000473 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770783792368E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-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 0.000105854 0.000055277 0.000157621 2 6 0.000074515 0.000036777 0.000058064 3 6 0.000035137 -0.000064728 -0.000073110 4 6 -0.000023685 -0.000042333 -0.000113035 5 6 0.000042634 -0.000061692 -0.000046541 6 6 0.000061592 0.000043001 0.000093469 7 1 0.000006527 -0.000028782 -0.000016214 8 1 -0.000001064 0.000021497 0.000023753 9 1 0.000006505 0.000008069 0.000008049 10 6 0.000024102 -0.000122409 -0.000100823 11 6 -0.000109350 0.000001423 -0.000248346 12 1 0.000002452 -0.000009802 -0.000006629 13 1 0.000001624 0.000007001 0.000015279 14 1 -0.000054625 -0.000135767 0.000070662 15 16 -0.000125979 -0.000020350 0.000087836 16 8 0.000132791 0.000101571 0.000361612 17 8 -0.000180690 0.000268499 -0.000060495 18 1 -0.000001793 -0.000059262 -0.000187062 19 1 0.000003455 0.000002008 -0.000024091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361612 RMS 0.000098783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178401389 at pt 186 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 11.41993 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.805652 -1.076869 0.047822 2 6 0 1.577517 -1.393478 0.629621 3 6 0 0.534067 -0.453905 0.631955 4 6 0 0.729652 0.808152 0.038395 5 6 0 1.965871 1.113148 -0.549965 6 6 0 3.001346 0.177307 -0.541866 7 1 0 -0.967656 -0.241938 2.159554 8 1 0 3.611500 -1.809565 0.047136 9 1 0 1.425674 -2.374356 1.076138 10 6 0 -0.791053 -0.787184 1.214050 11 6 0 -0.357074 1.842522 0.034627 12 1 0 2.119457 2.083447 -1.021060 13 1 0 3.958016 0.420000 -1.000635 14 1 0 -0.269623 2.541118 -0.823980 15 16 0 -2.079289 -0.290213 0.001761 16 8 0 -1.695173 1.335600 -0.074451 17 8 0 -1.793858 -1.002231 -1.238660 18 1 0 -0.355462 2.422767 0.982035 19 1 0 -0.895229 -1.860535 1.449504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395366 0.000000 3 C 2.426807 1.404134 0.000000 4 C 2.804134 2.432201 1.408316 0.000000 5 C 2.420487 2.797395 2.429538 1.402651 0.000000 6 C 1.399638 2.422197 2.804238 2.428016 1.395733 7 H 4.403904 3.185066 2.152594 2.912535 4.217029 8 H 1.089144 2.156270 3.413271 3.893272 3.406886 9 H 2.155283 1.088373 2.163422 3.419022 3.885706 10 C 3.792136 2.513817 1.485211 2.497960 3.784659 11 C 4.304167 3.816852 2.534662 1.500303 2.503959 12 H 3.406020 3.886831 3.418198 2.163419 1.089495 13 H 2.160514 3.407816 3.892619 3.413588 2.156895 14 H 4.827752 4.583223 3.425759 2.178397 2.666762 15 S 4.948091 3.870871 2.693246 3.016272 4.317077 16 O 5.108070 4.319037 2.944630 2.484091 3.698492 17 O 4.776620 3.874238 3.036296 3.358043 4.368603 18 H 4.807583 4.292357 3.031346 2.162154 3.074202 19 H 4.034274 2.646663 2.165614 3.428317 4.585473 6 7 8 9 10 6 C 0.000000 7 H 4.819379 0.000000 8 H 2.160295 5.280949 0.000000 9 H 3.407590 3.383640 2.481062 0.000000 10 C 4.289030 1.105649 4.667914 2.729838 0.000000 11 C 3.792660 3.038601 5.393280 4.695210 2.914571 12 H 2.154234 5.005396 4.303810 4.975096 4.659110 13 H 1.088387 5.889584 2.487741 4.305133 5.377339 14 H 4.045545 4.139339 5.894947 5.535916 3.937391 15 S 5.130981 2.427783 5.890295 4.216955 1.837438 16 O 4.859775 2.829962 6.169896 4.982701 2.642702 17 O 4.987065 3.578899 5.614530 4.195998 2.658505 18 H 4.316541 2.976909 5.875667 5.117977 3.247669 19 H 4.827179 1.768975 4.720152 2.406243 1.103800 11 12 13 14 15 11 C 0.000000 12 H 2.702911 0.000000 13 H 4.659972 2.479470 0.000000 14 H 1.110356 2.440493 4.733211 0.000000 15 S 2.741471 4.930507 6.161027 3.460227 0.000000 16 O 1.435053 4.000843 5.801266 2.011780 1.672310 17 O 3.431942 4.988266 5.929878 3.879507 1.458453 18 H 1.110976 3.201992 5.152490 1.811923 3.360473 19 H 4.000515 5.544999 5.895592 4.993462 2.442104 16 17 18 19 16 O 0.000000 17 O 2.613537 0.000000 18 H 2.023096 4.327941 0.000000 19 H 3.630100 2.961494 4.342413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614763 0.7922107 0.6623526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6359045653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000372 -0.000219 -0.000509 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771274527522E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-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 0.000084804 0.000045905 0.000131640 2 6 0.000059896 0.000032496 0.000046882 3 6 0.000028956 -0.000055379 -0.000060950 4 6 -0.000024541 -0.000025483 -0.000093759 5 6 0.000036832 -0.000051888 -0.000033933 6 6 0.000049185 0.000039242 0.000080748 7 1 0.000005766 -0.000025980 -0.000015948 8 1 -0.000002055 0.000018345 0.000019582 9 1 0.000005017 0.000006945 0.000006411 10 6 0.000019768 -0.000105251 -0.000085366 11 6 -0.000119869 0.000010916 -0.000221750 12 1 0.000002311 -0.000008117 -0.000004887 13 1 0.000000380 0.000006144 0.000013453 14 1 -0.000056528 -0.000142987 0.000090926 15 16 -0.000102708 -0.000020830 0.000071847 16 8 0.000166672 0.000107362 0.000316831 17 8 -0.000147929 0.000237624 -0.000044007 18 1 -0.000008769 -0.000072965 -0.000196298 19 1 0.000002811 0.000003902 -0.000021421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316831 RMS 0.000090203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.220233601 at pt 276 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 11.68571 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.811902 -1.073835 0.056533 2 6 0 1.581990 -1.392477 0.633130 3 6 0 0.534994 -0.456533 0.627745 4 6 0 0.729090 0.804258 0.031526 5 6 0 1.967401 1.111086 -0.552199 6 6 0 3.006077 0.179116 -0.536323 7 1 0 -0.964582 -0.255972 2.158081 8 1 0 3.620278 -1.803680 0.062389 9 1 0 1.431355 -2.372368 1.082273 10 6 0 -0.789737 -0.794532 1.208216 11 6 0 -0.357017 1.839524 0.018337 12 1 0 2.120075 2.080456 -1.025562 13 1 0 3.964102 0.423764 -0.991206 14 1 0 -0.277777 2.518399 -0.856920 15 16 0 -2.082267 -0.290310 0.004577 16 8 0 -1.698220 1.335818 -0.059074 17 8 0 -1.800931 -0.991238 -1.243223 18 1 0 -0.342202 2.440950 0.952529 19 1 0 -0.892417 -1.869652 1.436564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395236 0.000000 3 C 2.427273 1.404357 0.000000 4 C 2.804633 2.432079 1.408100 0.000000 5 C 2.420251 2.796672 2.429297 1.402958 0.000000 6 C 1.399667 2.421890 2.804524 2.428565 1.395589 7 H 4.398549 3.178387 2.151949 2.918022 4.220307 8 H 1.089119 2.156259 3.413709 3.893747 3.406697 9 H 2.155050 1.088396 2.163442 3.418800 3.885008 10 C 3.791595 2.512638 1.485296 2.499513 3.785796 11 C 4.304784 3.818841 2.537506 1.500526 2.501810 12 H 3.405745 3.886136 3.417925 2.163551 1.089522 13 H 2.160584 3.407588 3.892904 3.414097 2.156838 14 H 4.825418 4.579731 3.422725 2.177475 2.667248 15 S 4.956764 3.877709 2.695557 3.017041 4.321310 16 O 5.114782 4.322328 2.944739 2.486483 3.705463 17 O 4.793164 3.889196 3.040227 3.354072 4.370081 18 H 4.806755 4.301127 3.044728 2.162099 3.060558 19 H 4.032343 2.644974 2.165316 3.428295 4.584597 6 7 8 9 10 6 C 0.000000 7 H 4.818221 0.000000 8 H 2.160366 5.273355 0.000000 9 H 3.407297 3.372982 2.480918 0.000000 10 C 4.289477 1.105830 4.666855 2.727394 0.000000 11 C 3.791439 3.055936 5.393863 4.697900 2.922551 12 H 2.153937 5.010946 4.303575 4.974428 4.660721 13 H 1.088385 5.888291 2.487928 4.304936 5.377795 14 H 4.044592 4.154404 5.892396 5.531835 3.937309 15 S 5.138500 2.426516 5.900225 4.223971 1.836742 16 O 4.867868 2.826269 6.177186 4.984732 2.640029 17 O 4.997676 3.578962 5.635086 4.214632 2.659090 18 H 4.306223 3.018957 5.874563 5.131312 3.276279 19 H 4.825763 1.769112 4.717746 2.403780 1.103888 11 12 13 14 15 11 C 0.000000 12 H 2.698843 0.000000 13 H 4.657856 2.479162 0.000000 14 H 1.110507 2.443344 4.732765 0.000000 15 S 2.740962 4.933700 6.169284 3.447783 0.000000 16 O 1.434760 4.008486 5.810559 2.013135 1.672076 17 O 3.419011 4.985676 5.941493 3.845358 1.458580 18 H 1.111147 3.178932 5.137256 1.812252 3.374347 19 H 4.006994 5.544413 5.894030 4.989273 2.441444 16 17 18 19 16 O 0.000000 17 O 2.613034 0.000000 18 H 2.020753 4.327717 0.000000 19 H 3.627849 2.962814 4.372449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668319 0.7901155 0.6608163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5728468494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000284 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771705342991E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069533 0.000039034 0.000112377 2 6 0.000049409 0.000029078 0.000038871 3 6 0.000024072 -0.000048215 -0.000051828 4 6 -0.000025663 -0.000011542 -0.000079755 5 6 0.000031764 -0.000044163 -0.000024712 6 6 0.000040204 0.000036283 0.000070946 7 1 0.000005215 -0.000023805 -0.000015788 8 1 -0.000002504 0.000015815 0.000016497 9 1 0.000003989 0.000006047 0.000005242 10 6 0.000016556 -0.000092436 -0.000073826 11 6 -0.000128322 0.000018745 -0.000200380 12 1 0.000002100 -0.000006792 -0.000003628 13 1 -0.000000472 0.000005467 0.000012026 14 1 -0.000057877 -0.000149266 0.000110219 15 16 -0.000085665 -0.000020620 0.000060010 16 8 0.000194868 0.000113146 0.000279417 17 8 -0.000124273 0.000214471 -0.000031648 18 1 -0.000015263 -0.000086558 -0.000204640 19 1 0.000002330 0.000005310 -0.000019401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279417 RMS 0.000084960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262728888 at pt 272 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 11.95149 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817823 -1.070877 0.064915 2 6 0 1.586226 -1.391504 0.636476 3 6 0 0.535853 -0.459090 0.623669 4 6 0 0.728536 0.800474 0.024909 5 6 0 1.968938 1.109199 -0.554082 6 6 0 3.010630 0.180975 -0.530773 7 1 0 -0.961615 -0.270021 2.156663 8 1 0 3.628546 -1.798003 0.076935 9 1 0 1.436714 -2.370466 1.088068 10 6 0 -0.788491 -0.801835 1.202481 11 6 0 -0.357213 1.836282 0.001571 12 1 0 2.120800 2.077737 -1.029465 13 1 0 3.969972 0.427570 -0.981806 14 1 0 -0.286628 2.494246 -0.890422 15 16 0 -2.085145 -0.290427 0.007408 16 8 0 -1.700829 1.335976 -0.043608 17 8 0 -1.807655 -0.980154 -1.247641 18 1 0 -0.329435 2.459430 0.921306 19 1 0 -0.889676 -1.878678 1.423679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 C 2.427731 1.404580 0.000000 4 C 2.805116 2.431957 1.407885 0.000000 5 C 2.420020 2.795963 2.429066 1.403261 0.000000 6 C 1.399698 2.421588 2.804807 2.429097 1.395444 7 H 4.393283 3.171780 2.151332 2.923515 4.223568 8 H 1.089094 2.156245 3.414140 3.894206 3.406509 9 H 2.154818 1.088419 2.163464 3.418579 3.884326 10 C 3.791035 2.511445 1.485391 2.501087 3.786949 11 C 4.305397 3.820819 2.540335 1.500764 2.499676 12 H 3.405478 3.885455 3.417660 2.163679 1.089549 13 H 2.160652 3.407361 3.893185 3.414592 2.156780 14 H 4.822903 4.575812 3.419231 2.176523 2.668156 15 S 4.965028 3.884207 2.697750 3.017809 4.325484 16 O 5.120834 4.325089 2.944532 2.488629 3.712035 17 O 4.808959 3.903529 3.043902 3.349968 4.371393 18 H 4.806424 4.310519 3.058606 2.162167 3.046705 19 H 4.030426 2.643316 2.165035 3.428268 4.583734 6 7 8 9 10 6 C 0.000000 7 H 4.817098 0.000000 8 H 2.160436 5.265887 0.000000 9 H 3.407009 3.362401 2.480772 0.000000 10 C 4.289919 1.106011 4.665771 2.724927 0.000000 11 C 3.790223 3.073473 5.394439 4.700572 2.930503 12 H 2.153647 5.016438 4.303345 4.973774 4.662348 13 H 1.088383 5.887034 2.488108 4.304740 5.378245 14 H 4.043820 4.169113 5.889632 5.527183 3.936529 15 S 5.145753 2.425290 5.909642 4.230588 1.836041 16 O 4.875367 2.822562 6.183736 4.986239 2.637297 17 O 5.007793 3.579016 5.654702 4.232544 2.659623 18 H 4.296035 3.061970 5.874037 5.145385 3.305395 19 H 4.824359 1.769242 4.715352 2.401370 1.103974 11 12 13 14 15 11 C 0.000000 12 H 2.694788 0.000000 13 H 4.655752 2.478862 0.000000 14 H 1.110653 2.447145 4.732667 0.000000 15 S 2.740196 4.936930 6.177257 3.434409 0.000000 16 O 1.434452 4.015840 5.819227 2.014609 1.671971 17 O 3.405382 4.983077 5.952590 3.809539 1.458723 18 H 1.111305 3.155130 5.122030 1.812568 3.388132 19 H 4.013332 5.543834 5.892479 4.984094 2.440801 16 17 18 19 16 O 0.000000 17 O 2.612578 0.000000 18 H 2.018398 4.326685 0.000000 19 H 3.625590 2.964116 4.402888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9721335 0.7881465 0.6593663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5163206323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylene endo IRC.chk" B after Tr= 0.000321 -0.000240 -0.000569 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772092683285E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059094 0.000034384 0.000098972 2 6 0.000042401 0.000026488 0.000033342 3 6 0.000020398 -0.000043060 -0.000045482 4 6 -0.000026769 -0.000000536 -0.000070431 5 6 0.000027757 -0.000038223 -0.000018011 6 6 0.000034250 0.000034325 0.000064109 7 1 0.000004863 -0.000022291 -0.000015814 8 1 -0.000002594 0.000013895 0.000014343 9 1 0.000003329 0.000005356 0.000004437 10 6 0.000014296 -0.000083679 -0.000065905 11 6 -0.000134431 0.000024599 -0.000184758 12 1 0.000001880 -0.000005775 -0.000002728 13 1 -0.000001000 0.000004986 0.000011017 14 1 -0.000058514 -0.000153976 0.000127568 15 16 -0.000074057 -0.000019883 0.000052235 16 8 0.000217145 0.000118101 0.000249090 17 8 -0.000108912 0.000198265 -0.000022639 18 1 -0.000021137 -0.000099343 -0.000211318 19 1 0.000002002 0.000006366 -0.000018024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249090 RMS 0.000082194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301229479 at pt 359 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 12.21727 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001395 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.21727 2 -0.07176 -11.95149 3 -0.07172 -11.68571 4 -0.07167 -11.41993 5 -0.07161 -11.15416 6 -0.07155 -10.88838 7 -0.07147 -10.62259 8 -0.07138 -10.35680 9 -0.07127 -10.09101 10 -0.07115 -9.82521 11 -0.07101 -9.55941 12 -0.07085 -9.29361 13 -0.07067 -9.02782 14 -0.07047 -8.76204 15 -0.07024 -8.49626 16 -0.06999 -8.23049 17 -0.06971 -7.96472 18 -0.06941 -7.69898 19 -0.06907 -7.43325 20 -0.06870 -7.16755 21 -0.06829 -6.90187 22 -0.06783 -6.63621 23 -0.06733 -6.37058 24 -0.06676 -6.10496 25 -0.06613 -5.83935 26 -0.06542 -5.57378 27 -0.06462 -5.30826 28 -0.06370 -5.04291 29 -0.06262 -4.77794 30 -0.06131 -4.51335 31 -0.05963 -4.24880 32 -0.05741 -3.98443 33 -0.05444 -3.71985 34 -0.05053 -3.45463 35 -0.04571 -3.18904 36 -0.04015 -2.92332 37 -0.03412 -2.65756 38 -0.02792 -2.39178 39 -0.02185 -2.12599 40 -0.01621 -1.86021 41 -0.01126 -1.59443 42 -0.00721 -1.32865 43 -0.00415 -1.06289 44 -0.00206 -0.79714 45 -0.00080 -0.53142 46 -0.00017 -0.26574 47 0.00000 0.00000 48 -0.00013 0.26574 49 -0.00044 0.53146 50 -0.00087 0.79721 51 -0.00135 1.06297 52 -0.00185 1.32874 53 -0.00235 1.59451 54 -0.00282 1.86028 55 -0.00327 2.12605 56 -0.00369 2.39182 57 -0.00407 2.65759 58 -0.00442 2.92337 59 -0.00474 3.18914 60 -0.00503 3.45491 61 -0.00529 3.72068 62 -0.00553 3.98646 63 -0.00574 4.25223 64 -0.00594 4.51800 65 -0.00611 4.78377 66 -0.00627 5.04954 67 -0.00642 5.31532 68 -0.00655 5.58109 69 -0.00667 5.84686 70 -0.00679 6.11263 71 -0.00689 6.37840 72 -0.00698 6.64417 73 -0.00706 6.90993 74 -0.00714 7.17569 75 -0.00721 7.44143 76 -0.00727 7.70717 77 -0.00733 7.97289 78 -0.00739 8.23859 79 -0.00744 8.50428 80 -0.00748 8.76995 81 -0.00753 9.03562 82 -0.00757 9.30128 83 -0.00761 9.56695 84 -0.00765 9.83263 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817823 -1.070877 0.064915 2 6 0 1.586226 -1.391504 0.636476 3 6 0 0.535853 -0.459090 0.623669 4 6 0 0.728536 0.800474 0.024909 5 6 0 1.968938 1.109199 -0.554082 6 6 0 3.010630 0.180975 -0.530773 7 1 0 -0.961615 -0.270021 2.156663 8 1 0 3.628546 -1.798003 0.076935 9 1 0 1.436714 -2.370466 1.088068 10 6 0 -0.788491 -0.801835 1.202481 11 6 0 -0.357213 1.836282 0.001571 12 1 0 2.120800 2.077737 -1.029465 13 1 0 3.969972 0.427570 -0.981806 14 1 0 -0.286628 2.494246 -0.890422 15 16 0 -2.085145 -0.290427 0.007408 16 8 0 -1.700829 1.335976 -0.043608 17 8 0 -1.807655 -0.980154 -1.247641 18 1 0 -0.329435 2.459430 0.921306 19 1 0 -0.889676 -1.878678 1.423679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 C 2.427731 1.404580 0.000000 4 C 2.805116 2.431957 1.407885 0.000000 5 C 2.420020 2.795963 2.429066 1.403261 0.000000 6 C 1.399698 2.421588 2.804807 2.429097 1.395444 7 H 4.393283 3.171780 2.151332 2.923515 4.223568 8 H 1.089094 2.156245 3.414140 3.894206 3.406509 9 H 2.154818 1.088419 2.163464 3.418579 3.884326 10 C 3.791035 2.511445 1.485391 2.501087 3.786949 11 C 4.305397 3.820819 2.540335 1.500764 2.499676 12 H 3.405478 3.885455 3.417660 2.163679 1.089549 13 H 2.160652 3.407361 3.893185 3.414592 2.156780 14 H 4.822903 4.575812 3.419231 2.176523 2.668156 15 S 4.965028 3.884207 2.697750 3.017809 4.325484 16 O 5.120834 4.325089 2.944532 2.488629 3.712035 17 O 4.808959 3.903529 3.043902 3.349968 4.371393 18 H 4.806424 4.310519 3.058606 2.162167 3.046705 19 H 4.030426 2.643316 2.165035 3.428268 4.583734 6 7 8 9 10 6 C 0.000000 7 H 4.817098 0.000000 8 H 2.160436 5.265887 0.000000 9 H 3.407009 3.362401 2.480772 0.000000 10 C 4.289919 1.106011 4.665771 2.724927 0.000000 11 C 3.790223 3.073473 5.394439 4.700572 2.930503 12 H 2.153647 5.016438 4.303345 4.973774 4.662348 13 H 1.088383 5.887034 2.488108 4.304740 5.378245 14 H 4.043820 4.169113 5.889632 5.527183 3.936529 15 S 5.145753 2.425290 5.909642 4.230588 1.836041 16 O 4.875367 2.822562 6.183736 4.986239 2.637297 17 O 5.007793 3.579016 5.654702 4.232544 2.659623 18 H 4.296035 3.061970 5.874037 5.145385 3.305395 19 H 4.824359 1.769242 4.715352 2.401370 1.103974 11 12 13 14 15 11 C 0.000000 12 H 2.694788 0.000000 13 H 4.655752 2.478862 0.000000 14 H 1.110653 2.447145 4.732667 0.000000 15 S 2.740196 4.936930 6.177257 3.434409 0.000000 16 O 1.434452 4.015840 5.819227 2.014609 1.671971 17 O 3.405382 4.983077 5.952590 3.809539 1.458723 18 H 1.111305 3.155130 5.122030 1.812568 3.388132 19 H 4.013332 5.543834 5.892479 4.984094 2.440801 16 17 18 19 16 O 0.000000 17 O 2.612578 0.000000 18 H 2.018398 4.326685 0.000000 19 H 3.625590 2.964116 4.402888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9721335 0.7881465 0.6593663 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60552 -0.57989 -0.56726 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03878 0.31539 -0.19847 -0.10290 0.37636 2 1PX -0.02134 -0.09271 0.03951 -0.06187 -0.03182 3 1PY 0.01149 0.08179 -0.03930 -0.08958 0.00574 4 1PZ 0.00213 -0.00059 0.00234 0.05965 0.00922 5 2 C 1S 0.07680 0.32295 -0.16511 0.21086 0.25497 6 1PX -0.03054 0.01047 -0.03570 -0.14388 0.12076 7 1PY 0.03146 0.11503 -0.03527 0.02198 -0.01047 8 1PZ -0.00608 -0.04950 0.02771 0.04290 -0.03877 9 3 C 1S 0.19457 0.34956 -0.04124 0.38890 -0.09623 10 1PX -0.05540 0.10340 -0.08197 -0.09342 0.07892 11 1PY 0.02034 0.04174 0.05774 -0.09867 -0.15022 12 1PZ -0.01210 -0.04633 0.00796 0.07634 0.03021 13 4 C 1S 0.15490 0.37769 0.06917 -0.05807 -0.39549 14 1PX -0.04458 0.07371 -0.13288 -0.09561 0.02480 15 1PY -0.03384 -0.06360 0.07532 -0.15190 -0.09055 16 1PZ 0.01657 0.00541 0.00905 0.10193 0.01420 17 5 C 1S 0.05697 0.34204 -0.09840 -0.30888 -0.19512 18 1PX -0.02531 -0.03235 -0.05442 -0.04055 0.15975 19 1PY -0.01888 -0.10503 0.06085 0.02745 -0.06429 20 1PZ 0.01472 0.05809 -0.00825 0.00287 -0.03394 21 6 C 1S 0.03572 0.31782 -0.18346 -0.29505 0.18301 22 1PX -0.02059 -0.11236 0.03925 0.04789 0.03690 23 1PY -0.00293 -0.02368 0.02874 -0.03853 -0.13771 24 1PZ 0.00814 0.05064 -0.02656 -0.00091 0.04435 25 7 H 1S 0.08259 0.03725 0.02933 0.18717 -0.02676 26 8 H 1S 0.00834 0.08982 -0.06507 -0.03930 0.15807 27 9 H 1S 0.02611 0.09301 -0.05303 0.10821 0.10441 28 10 C 1S 0.23713 0.08122 0.03028 0.44594 -0.06252 29 1PX -0.02188 0.08526 -0.00480 0.09527 -0.03185 30 1PY 0.04039 0.02001 0.04363 0.00622 -0.02036 31 1PZ -0.08983 -0.00380 0.00683 -0.01736 0.00950 32 11 C 1S 0.13840 0.17022 0.36039 -0.16168 -0.27353 33 1PX -0.03798 0.04336 -0.15345 0.02029 -0.20545 34 1PY -0.07528 -0.04908 -0.07468 -0.01614 0.00834 35 1PZ 0.00181 0.00417 0.00366 0.03121 -0.00251 36 12 H 1S 0.01624 0.10328 -0.01906 -0.13359 -0.10109 37 13 H 1S 0.00740 0.09044 -0.05953 -0.11855 0.07471 38 14 H 1S 0.04193 0.06477 0.13037 -0.08935 -0.12504 39 15 S 1S 0.57344 -0.16795 -0.05311 0.02661 0.08318 40 1PX 0.17811 -0.00334 0.03735 0.06847 -0.00460 41 1PY -0.04075 0.06074 0.21289 -0.01444 0.14859 42 1PZ -0.17082 0.11507 0.13643 0.17169 0.01651 43 1D 0 0.03149 -0.02015 -0.03385 -0.01363 -0.01808 44 1D+1 -0.00419 0.00894 0.01180 0.02264 0.00029 45 1D-1 0.04285 -0.02346 -0.02894 -0.02431 -0.00706 46 1D+2 -0.02094 0.01053 -0.00469 0.01394 -0.02258 47 1D-2 -0.00379 0.00557 0.01984 -0.00568 0.01002 48 16 O 1S 0.28674 0.04788 0.62554 -0.17026 0.43314 49 1PX 0.06142 0.06138 0.19135 -0.05800 -0.06421 50 1PY -0.13288 0.03519 -0.00427 -0.04149 -0.09514 51 1PZ -0.00469 0.01362 0.02663 0.02857 0.00327 52 17 O 1S 0.47865 -0.25612 -0.33199 -0.23450 -0.09927 53 1PX -0.02471 0.02605 0.03391 0.03124 0.00104 54 1PY 0.13728 -0.05515 -0.03715 -0.04220 0.01288 55 1PZ 0.23811 -0.09990 -0.10913 -0.03466 -0.01946 56 18 H 1S 0.04504 0.06658 0.13794 -0.06161 -0.12117 57 19 H 1S 0.08334 0.02787 -0.00767 0.19465 -0.01524 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 1 1 C 1S 0.16989 0.27187 0.26244 -0.05534 0.20893 2 1PX -0.10910 0.13979 0.02248 -0.16690 0.06757 3 1PY -0.13584 0.04415 -0.09947 -0.18346 -0.12427 4 1PZ 0.09664 -0.06784 0.03307 0.13555 0.03316 5 2 C 1S 0.34552 -0.12296 -0.03923 0.32049 -0.14930 6 1PX 0.05177 0.12863 0.23012 0.05227 0.21360 7 1PY -0.00647 -0.07605 -0.02734 -0.17839 -0.03568 8 1PZ -0.01320 -0.01400 -0.07498 0.05399 -0.04764 9 3 C 1S 0.07490 -0.19302 -0.16121 -0.25309 -0.12623 10 1PX 0.14837 -0.19330 0.01111 0.06921 -0.10887 11 1PY -0.05413 -0.04816 0.18737 -0.25485 0.13881 12 1PZ -0.02278 0.09189 -0.10117 0.07347 0.02507 13 4 C 1S 0.02667 -0.18254 0.23769 -0.13989 0.16361 14 1PX -0.12729 -0.16257 -0.06085 0.15991 0.15276 15 1PY 0.02522 0.15963 0.07775 0.26314 0.03057 16 1PZ 0.04090 0.00339 -0.00771 -0.17041 -0.06401 17 5 C 1S -0.30932 -0.13755 -0.13248 0.31339 0.11181 18 1PX -0.11702 0.12436 -0.21209 -0.03234 -0.23265 19 1PY 0.03973 0.00847 0.02346 0.17266 0.04692 20 1PZ 0.02533 -0.04558 0.06703 -0.06195 0.06512 21 6 C 1S -0.28324 0.24964 -0.17782 -0.18812 -0.20468 22 1PX 0.03737 0.11635 0.01663 -0.11799 -0.08963 23 1PY -0.14218 -0.12673 -0.19007 0.17601 -0.11969 24 1PZ 0.04677 0.01295 0.07432 -0.03313 0.08380 25 7 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 26 8 H 1S 0.08225 0.16479 0.16597 -0.02449 0.17947 27 9 H 1S 0.15214 -0.02694 -0.04104 0.24964 -0.07714 28 10 C 1S -0.26095 0.32739 -0.12668 0.09283 0.24587 29 1PX 0.08792 -0.08183 -0.17447 -0.13345 -0.02716 30 1PY -0.02987 -0.02857 0.09739 -0.11364 -0.04401 31 1PZ 0.00160 0.05136 -0.07450 0.05612 0.21176 32 11 C 1S 0.29789 0.32567 0.02521 0.07283 -0.19852 33 1PX -0.03304 -0.00855 0.23619 0.04042 -0.02114 34 1PY 0.03821 0.09535 -0.08011 0.11655 -0.11079 35 1PZ -0.00155 0.01814 0.01333 -0.05733 -0.02418 36 12 H 1S -0.13454 -0.03366 -0.08265 0.24652 0.03863 37 13 H 1S -0.13803 0.15176 -0.11406 -0.11383 -0.18172 38 14 H 1S 0.13759 0.16293 -0.01147 0.10596 -0.12047 39 15 S 1S -0.22251 0.00795 0.35016 0.15175 -0.29712 40 1PX -0.06217 0.06325 0.02733 -0.00555 -0.00024 41 1PY -0.09868 -0.16106 0.11750 -0.01262 -0.02509 42 1PZ -0.16627 0.10980 0.08940 0.06271 0.01735 43 1D 0 0.02257 0.01726 -0.01992 0.00019 0.00751 44 1D+1 -0.02208 0.01702 0.00886 0.00683 0.00717 45 1D-1 0.02553 -0.00730 -0.01548 -0.00967 -0.00134 46 1D+2 0.00962 0.03014 -0.01370 -0.00518 -0.00361 47 1D-2 -0.00219 -0.01244 0.01013 -0.00452 -0.00560 48 16 O 1S -0.03996 -0.24067 -0.19235 -0.00986 0.20684 49 1PX 0.16034 0.17611 -0.12308 -0.03771 -0.05444 50 1PY 0.19219 0.15326 -0.28179 -0.01929 0.09797 51 1PZ -0.02547 0.02881 0.01964 -0.00859 -0.00233 52 17 O 1S 0.29131 -0.02802 -0.32224 -0.11930 0.30770 53 1PX -0.02078 0.01592 -0.00222 -0.01158 0.02597 54 1PY 0.00188 -0.03833 0.06183 0.00845 -0.10209 55 1PZ 0.00094 0.02445 0.07083 0.04526 -0.15468 56 18 H 1S 0.13886 0.18010 -0.00250 0.04491 -0.14356 57 19 H 1S -0.10166 0.17164 -0.11246 0.12374 0.16663 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60552 -0.57989 -0.56726 1 1 C 1S 0.01634 0.04392 -0.06568 0.14791 -0.07913 2 1PX 0.21717 0.02435 -0.20412 0.17378 0.23710 3 1PY -0.14956 -0.27223 -0.02022 -0.12698 -0.04741 4 1PZ -0.00914 0.07945 0.12242 0.02131 -0.05597 5 2 C 1S 0.05145 0.00930 0.09745 -0.13776 0.03224 6 1PX -0.08262 0.14537 0.18279 -0.01212 -0.18016 7 1PY -0.21003 -0.17427 -0.04861 0.19347 -0.18141 8 1PZ 0.13202 -0.02874 0.02871 -0.03245 0.14131 9 3 C 1S 0.07894 0.03198 -0.09509 0.20778 -0.04340 10 1PX -0.16516 -0.17450 0.05141 -0.06451 0.13326 11 1PY -0.04995 0.14675 0.18274 -0.01063 0.01021 12 1PZ 0.12000 -0.11032 0.06293 0.10755 -0.05044 13 4 C 1S 0.06494 0.00211 -0.01746 -0.16375 0.19071 14 1PX -0.19422 -0.12404 -0.07672 0.14847 0.15483 15 1PY 0.16762 -0.17222 -0.00193 -0.07849 0.03257 16 1PZ 0.02228 0.00956 0.22811 0.12786 0.03722 17 5 C 1S -0.00092 0.12165 -0.00725 0.13429 -0.03487 18 1PX 0.03177 0.13551 0.21615 0.03800 -0.20464 19 1PY 0.22849 0.10703 -0.06943 0.25057 -0.01411 20 1PZ -0.09975 -0.14275 0.04399 -0.04799 0.13446 21 6 C 1S 0.07062 -0.06366 0.04043 -0.15701 0.04725 22 1PX 0.28460 0.00580 -0.08844 -0.03073 0.26527 23 1PY 0.05029 0.18567 0.18903 -0.02193 -0.03125 24 1PZ -0.11901 -0.10631 -0.00148 0.05846 -0.05523 25 7 H 1S -0.01102 -0.12644 0.18947 -0.04478 -0.10861 26 8 H 1S 0.17747 0.15623 -0.12521 0.22500 0.10397 27 9 H 1S 0.18726 0.08273 0.06590 -0.20300 0.19399 28 10 C 1S -0.02796 -0.04666 -0.00635 -0.02163 -0.05163 29 1PX 0.26138 -0.00898 -0.11766 0.20121 -0.14006 30 1PY 0.06461 0.12853 0.23857 0.13213 -0.24877 31 1PZ 0.01765 -0.25627 0.17830 -0.10024 -0.03648 32 11 C 1S 0.00887 -0.10824 0.03842 -0.00488 -0.06933 33 1PX 0.26120 -0.24167 0.04067 -0.05685 -0.02102 34 1PY -0.11739 -0.25738 -0.01499 0.35227 -0.03239 35 1PZ -0.01006 0.00031 0.43390 0.21749 0.30109 36 12 H 1S 0.16147 0.17346 -0.04345 0.24551 -0.09349 37 13 H 1S 0.23488 0.02917 -0.00263 -0.12016 0.19928 38 14 H 1S -0.01753 -0.16283 -0.21594 0.02938 -0.21919 39 15 S 1S -0.14037 -0.01168 -0.02144 0.07914 0.06592 40 1PX -0.02221 0.16948 -0.00694 -0.08878 -0.09765 41 1PY 0.24804 -0.19116 0.09899 -0.01750 -0.20794 42 1PZ -0.11203 0.06343 0.11611 -0.03471 0.07255 43 1D 0 -0.02478 0.00533 -0.00166 0.01052 0.00471 44 1D+1 -0.01231 0.00472 0.01363 0.00021 0.00568 45 1D-1 -0.00512 0.00638 0.01737 0.03017 0.03471 46 1D+2 -0.02929 0.04200 -0.01051 0.00338 -0.00858 47 1D-2 0.02035 -0.00540 0.01531 -0.01464 -0.02164 48 16 O 1S 0.01752 -0.08721 -0.04469 0.05736 0.12716 49 1PX -0.18455 0.37868 -0.02814 -0.21281 -0.07187 50 1PY -0.27491 0.13315 -0.10837 0.15393 0.21671 51 1PZ -0.04380 0.03547 0.32847 0.13787 0.24052 52 17 O 1S 0.15091 -0.08017 0.18419 -0.08041 -0.07080 53 1PX 0.01893 0.08667 0.01426 -0.08272 -0.09303 54 1PY 0.04395 -0.04834 -0.06496 0.04568 -0.10971 55 1PZ -0.17335 0.11735 -0.15098 0.09668 0.17222 56 18 H 1S -0.03710 -0.15857 0.25527 0.25913 0.12175 57 19 H 1S -0.06035 -0.13215 -0.12059 -0.12920 0.15159 16 17 18 19 20 O O O O O Eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 1 1 C 1S -0.05002 0.00584 0.04387 -0.04105 -0.00524 2 1PX 0.02537 -0.06629 0.05427 0.20976 0.26846 3 1PY -0.14834 0.03595 0.20478 0.10094 -0.26959 4 1PZ 0.12027 0.01790 -0.01500 -0.08714 -0.00727 5 2 C 1S 0.02324 0.06963 -0.01144 0.03915 -0.06164 6 1PX 0.11658 -0.06063 -0.07876 -0.21446 -0.17077 7 1PY -0.07106 0.36831 0.09257 -0.12850 0.07741 8 1PZ 0.10562 -0.10970 0.11232 0.17931 0.00547 9 3 C 1S 0.01012 0.03913 -0.03104 -0.00256 0.02554 10 1PX 0.08871 0.34645 0.02441 0.03255 0.23534 11 1PY 0.26386 -0.03873 -0.13747 -0.08889 -0.02120 12 1PZ 0.06595 -0.07338 0.22944 0.09883 -0.09532 13 4 C 1S 0.07570 -0.01287 -0.02762 -0.04861 -0.04646 14 1PX 0.02017 -0.06820 -0.01350 0.26947 0.12795 15 1PY -0.15367 0.00160 0.23584 0.02093 -0.17715 16 1PZ 0.12112 -0.00145 0.03169 -0.11518 0.00016 17 5 C 1S -0.03898 -0.04789 0.05737 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20 1PZ 0.02944 -0.11832 -0.09678 -0.08565 -0.04536 21 6 C 1S -0.07486 -0.20598 0.06890 0.17831 0.01068 22 1PX -0.14061 0.23834 -0.16318 -0.20630 -0.01744 23 1PY 0.50545 0.09294 0.05449 0.15842 0.04240 24 1PZ -0.16578 -0.12069 0.03557 0.01059 -0.02288 25 7 H 1S 0.10754 -0.19901 0.37161 -0.33464 -0.01206 26 8 H 1S 0.09907 0.02882 0.13399 -0.00630 -0.02213 27 9 H 1S 0.11343 -0.00245 0.00604 -0.08055 0.00571 28 10 C 1S 0.01801 0.05963 -0.02746 0.03830 0.01109 29 1PX -0.01638 -0.03652 0.03787 -0.01960 0.00016 30 1PY -0.14819 0.05351 -0.31137 0.34032 0.01329 31 1PZ -0.04303 0.13284 -0.20184 0.15774 -0.00037 32 11 C 1S -0.00967 -0.08259 0.01332 -0.05860 0.12767 33 1PX 0.09907 -0.01862 -0.00016 -0.05975 -0.04442 34 1PY -0.06025 -0.07364 -0.07087 -0.05933 0.08045 35 1PZ 0.05202 -0.02517 -0.15555 -0.13632 0.58687 36 12 H 1S -0.10694 -0.01061 -0.00647 0.01327 -0.04251 37 13 H 1S 0.00146 -0.13507 0.10051 0.00610 -0.01170 38 14 H 1S 0.08719 0.09333 -0.10945 -0.03978 0.33648 39 15 S 1S 0.00328 0.00470 -0.00400 0.00225 -0.00685 40 1PX 0.00160 0.00330 0.00775 -0.01612 -0.00346 41 1PY 0.03014 -0.00495 0.02190 -0.02842 -0.00359 42 1PZ 0.00015 -0.00819 0.01567 -0.02783 0.01609 43 1D 0 0.03041 0.01889 -0.04026 0.04094 0.02101 44 1D+1 -0.00698 0.01943 -0.05209 0.12918 0.00384 45 1D-1 -0.02062 -0.00438 0.00228 0.01959 -0.04556 46 1D+2 0.04958 0.00360 -0.01664 -0.03318 -0.05070 47 1D-2 -0.04688 0.02007 -0.07914 0.07735 -0.00171 48 16 O 1S 0.01253 -0.00272 -0.00979 -0.00906 -0.00472 49 1PX 0.03194 0.00052 -0.00948 -0.02432 -0.01898 50 1PY 0.02023 0.00267 0.00385 -0.00943 -0.01867 51 1PZ -0.00115 0.00506 0.01613 0.01391 -0.06374 52 17 O 1S 0.00292 -0.00284 0.00533 -0.00852 0.00547 53 1PX -0.00942 0.00702 -0.02392 0.04424 0.00194 54 1PY -0.01446 -0.00668 0.00848 -0.00338 0.00761 55 1PZ 0.01098 -0.00127 0.00003 -0.00590 0.01208 56 18 H 1S -0.00791 0.12305 0.15632 0.18345 -0.58553 57 19 H 1S -0.17672 -0.01970 -0.27805 0.28155 -0.00037 46 47 48 49 50 V V V V V Eigenvalues -- 0.20037 0.20229 0.20957 0.21105 0.21652 1 1 C 1S 0.41160 0.18195 -0.00680 -0.08357 -0.04466 2 1PX -0.07030 0.01827 -0.04535 -0.00905 -0.02294 3 1PY 0.06373 -0.05771 0.08006 0.08618 0.01616 4 1PZ -0.00882 0.01623 -0.02024 -0.02935 0.00236 5 2 C 1S -0.24458 -0.10041 -0.30435 0.00448 0.04741 6 1PX -0.13662 -0.04189 0.12511 0.08491 -0.01100 7 1PY -0.08415 -0.04054 0.19564 0.05010 0.01319 8 1PZ 0.08829 0.02959 -0.11697 -0.05867 -0.00314 9 3 C 1S -0.01564 0.08715 0.11572 0.03625 -0.01532 10 1PX 0.12863 0.04146 0.07433 -0.14127 -0.06402 11 1PY -0.11120 0.00589 -0.06218 -0.11606 0.01917 12 1PZ 0.00058 -0.00352 -0.01349 0.12755 0.02131 13 4 C 1S -0.00616 -0.05364 0.03427 0.09035 -0.02622 14 1PX -0.15353 -0.08094 -0.03011 0.08977 -0.01021 15 1PY -0.06438 0.09521 0.15437 -0.04559 -0.02919 16 1PZ 0.09059 -0.01289 -0.05109 -0.02643 0.00339 17 5 C 1S 0.29217 0.15740 -0.15958 -0.23373 0.04024 18 1PX 0.07024 0.02962 0.09201 0.00205 -0.01533 19 1PY -0.08299 0.01195 -0.32623 -0.15288 0.01296 20 1PZ 0.00149 -0.01484 0.10848 0.07111 0.00380 21 6 C 1S -0.37748 -0.08377 -0.25368 0.06208 0.04704 22 1PX 0.09331 0.05919 -0.07574 0.04712 0.06177 23 1PY 0.04481 -0.00658 -0.03950 0.07624 -0.00807 24 1PZ -0.04409 -0.01713 0.04588 -0.05185 -0.02042 25 7 H 1S 0.07400 0.20723 -0.07538 0.30528 0.21636 26 8 H 1S -0.23731 -0.19222 0.07258 0.12105 0.05775 27 9 H 1S 0.06646 0.01976 0.45600 0.05041 -0.03199 28 10 C 1S -0.07117 -0.22257 0.06811 -0.37918 -0.20134 29 1PX 0.03813 -0.00018 -0.01383 -0.10448 0.06126 30 1PY 0.10884 0.07162 -0.04748 0.15321 -0.03506 31 1PZ -0.08909 -0.13541 0.07074 -0.20754 -0.10708 32 11 C 1S 0.18332 -0.39832 -0.13148 0.09524 -0.07839 33 1PX 0.01073 -0.02511 -0.06264 0.01169 0.07050 34 1PY 0.21194 -0.27495 -0.02621 0.06980 -0.04796 35 1PZ -0.12898 0.09871 0.02025 -0.00419 0.03803 36 12 H 1S -0.15761 -0.16071 0.39618 0.32241 -0.03726 37 13 H 1S 0.20170 0.01729 0.27162 -0.12674 -0.08767 38 14 H 1S -0.31832 0.48506 0.10366 -0.11040 0.08985 39 15 S 1S -0.00146 -0.00711 0.00575 -0.00842 0.05089 40 1PX -0.01086 0.02760 -0.01459 0.03693 -0.05557 41 1PY -0.01337 0.00972 0.00519 -0.00048 0.01654 42 1PZ 0.00097 0.00535 -0.00314 0.00127 0.02445 43 1D 0 -0.06090 0.01184 0.11649 -0.24011 0.19168 44 1D+1 0.03391 -0.15114 0.14519 -0.27149 0.70517 45 1D-1 0.06876 -0.02888 -0.04587 0.12892 0.24937 46 1D+2 -0.07329 0.21982 -0.03388 -0.03685 -0.40067 47 1D-2 0.04680 -0.01322 -0.01153 0.07521 0.12453 48 16 O 1S 0.00430 0.00128 -0.00469 -0.00626 -0.00158 49 1PX -0.00110 0.02003 0.01220 -0.00840 0.06370 50 1PY -0.00293 0.00902 -0.00992 0.03621 0.08514 51 1PZ 0.00408 -0.00537 0.00191 -0.01393 -0.04470 52 17 O 1S -0.00178 0.00141 -0.00013 -0.00338 -0.00927 53 1PX 0.01519 -0.04791 0.03302 -0.05443 0.17303 54 1PY 0.02272 -0.02577 -0.01462 0.03533 0.02604 55 1PZ -0.01485 0.00905 0.01311 -0.04109 -0.03486 56 18 H 1S -0.12017 0.30498 0.07900 -0.09305 0.03546 57 19 H 1S 0.15215 0.23360 -0.11138 0.39151 0.11774 51 52 53 54 55 V V V V V Eigenvalues -- 0.22071 0.22261 0.22379 0.22715 0.23755 1 1 C 1S -0.35161 -0.01888 -0.05807 0.08425 0.00508 2 1PX -0.23890 -0.17104 -0.15278 -0.25341 -0.00101 3 1PY 0.26005 0.01127 -0.14847 0.24916 -0.00024 4 1PZ -0.02124 0.05549 0.11646 -0.01455 0.00150 5 2 C 1S -0.01517 -0.14581 -0.31550 -0.02956 -0.00351 6 1PX 0.17613 -0.03245 -0.00243 -0.06374 -0.00382 7 1PY -0.10588 0.05289 0.25096 -0.30346 -0.00623 8 1PZ -0.01917 -0.00560 -0.10005 0.14901 -0.00028 9 3 C 1S 0.06991 -0.01547 -0.04727 0.13438 0.00732 10 1PX 0.04189 0.02472 0.06056 0.16496 0.01459 11 1PY -0.13852 -0.05290 -0.12358 0.09029 0.01751 12 1PZ 0.04322 0.00348 0.03163 -0.10176 0.00336 13 4 C 1S 0.09141 -0.00645 0.01442 -0.16804 -0.00820 14 1PX -0.01947 -0.06071 -0.08226 -0.12106 0.01241 15 1PY -0.00484 -0.03061 -0.10108 0.13630 0.00910 16 1PZ 0.00818 0.04726 0.06990 -0.01141 -0.00741 17 5 C 1S 0.22559 0.06574 0.15257 0.05492 -0.00937 18 1PX 0.19901 -0.05009 -0.05180 -0.06528 -0.00040 19 1PY 0.10829 -0.02955 0.13280 -0.27656 -0.00190 20 1PZ -0.11990 0.02676 -0.03875 0.14144 0.00086 21 6 C 1S -0.19522 0.16060 0.25544 -0.04508 0.00170 22 1PX -0.02167 0.24523 0.19603 0.32607 -0.00116 23 1PY -0.22340 0.01142 -0.08326 0.11883 0.00453 24 1PZ 0.10388 -0.09285 -0.03651 -0.16655 -0.00140 25 7 H 1S 0.02284 0.09545 -0.08890 -0.10864 0.02038 26 8 H 1S 0.53579 0.12698 0.04835 0.23622 -0.00280 27 9 H 1S -0.05295 0.13229 0.44375 -0.25663 0.00098 28 10 C 1S -0.05886 -0.12367 0.11145 0.14465 0.06455 29 1PX -0.03539 0.08143 -0.03673 0.00321 -0.03531 30 1PY 0.04795 0.03277 0.00028 -0.02972 -0.09326 31 1PZ -0.01685 -0.03663 0.02945 0.05732 -0.04154 32 11 C 1S -0.02782 0.10166 -0.03743 -0.08184 0.03922 33 1PX -0.02460 -0.06897 0.04586 0.00708 -0.03525 34 1PY 0.02413 0.06107 -0.00018 -0.03356 -0.01544 35 1PZ 0.00775 -0.06159 0.00326 0.01047 0.00315 36 12 H 1S -0.30269 0.00164 -0.20304 0.21461 0.00854 37 13 H 1S 0.22995 -0.32947 -0.31479 -0.28728 -0.00164 38 14 H 1S 0.02436 -0.11762 0.02658 0.06181 -0.01382 39 15 S 1S -0.00450 -0.02630 0.00983 0.00606 -0.01111 40 1PX 0.00650 0.00538 -0.00303 -0.00609 -0.00802 41 1PY 0.00027 -0.03875 0.01669 0.00754 0.04227 42 1PZ -0.00475 0.01291 -0.00983 -0.00503 -0.01800 43 1D 0 -0.00985 0.50119 -0.30130 -0.16312 0.11774 44 1D+1 -0.06097 0.08580 -0.07518 -0.01135 -0.04109 45 1D-1 -0.01610 -0.49318 0.27653 0.15769 0.12456 46 1D+2 0.02472 0.23468 -0.06852 -0.00371 0.29986 47 1D-2 0.02231 -0.06369 0.02253 -0.02241 0.91088 48 16 O 1S -0.00092 0.01029 -0.00083 -0.00089 -0.01490 49 1PX 0.00065 -0.06913 0.03701 0.02164 -0.08837 50 1PY -0.00444 -0.12805 0.05908 0.02476 0.03056 51 1PZ 0.00184 0.04879 -0.02221 -0.01241 -0.00855 52 17 O 1S -0.00025 0.00886 -0.00432 -0.00167 0.00394 53 1PX -0.01138 -0.00192 -0.00817 -0.00184 0.05978 54 1PY -0.00331 -0.09195 0.05069 0.02641 -0.04077 55 1PZ 0.00114 0.09227 -0.04821 -0.02300 0.04788 56 18 H 1S 0.00204 -0.03861 0.01837 0.05254 -0.01737 57 19 H 1S 0.07581 0.10387 -0.09082 -0.10653 -0.09709 56 57 V V Eigenvalues -- 0.24178 0.27440 1 1 C 1S -0.01455 0.00103 2 1PX 0.01618 -0.00080 3 1PY -0.00031 -0.00041 4 1PZ -0.00541 0.00064 5 2 C 1S 0.01305 -0.00111 6 1PX 0.01706 -0.00188 7 1PY 0.00973 -0.00162 8 1PZ -0.01008 0.00041 9 3 C 1S 0.02540 -0.00539 10 1PX -0.04912 0.01168 11 1PY -0.01155 0.00330 12 1PZ 0.01769 0.00112 13 4 C 1S 0.03461 0.00616 14 1PX 0.02840 -0.00160 15 1PY 0.01538 0.00443 16 1PZ -0.01127 -0.00075 17 5 C 1S -0.02761 -0.00123 18 1PX 0.02127 0.00133 19 1PY 0.00773 0.00083 20 1PZ -0.01208 -0.00080 21 6 C 1S -0.00400 0.00023 22 1PX -0.02342 -0.00019 23 1PY -0.00393 0.00016 24 1PZ 0.01042 0.00004 25 7 H 1S 0.02565 -0.00701 26 8 H 1S -0.00025 -0.00034 27 9 H 1S 0.00106 0.00014 28 10 C 1S -0.10064 0.04804 29 1PX 0.01921 -0.02937 30 1PY -0.04890 0.01295 31 1PZ 0.08052 -0.04040 32 11 C 1S 0.09816 0.02961 33 1PX -0.10762 -0.04229 34 1PY 0.03026 0.00569 35 1PZ 0.00916 0.00494 36 12 H 1S 0.00888 0.00063 37 13 H 1S 0.02136 -0.00008 38 14 H 1S -0.04870 -0.00832 39 15 S 1S -0.02090 0.06447 40 1PX 0.03334 -0.00276 41 1PY -0.12263 -0.14759 42 1PZ 0.05506 -0.20659 43 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57 19 H 1S 0.00000 0.81078 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.01960 3 1PY 1.01174 4 1PZ 0.97454 5 2 C 1S 1.10822 6 1PX 0.98760 7 1PY 1.05920 8 1PZ 1.03923 9 3 C 1S 1.07875 10 1PX 0.92005 11 1PY 0.95021 12 1PZ 0.95050 13 4 C 1S 1.10108 14 1PX 0.98622 15 1PY 0.99312 16 1PZ 1.03090 17 5 C 1S 1.10515 18 1PX 0.97164 19 1PY 1.04995 20 1PZ 0.99846 21 6 C 1S 1.10479 22 1PX 1.04939 23 1PY 0.98685 24 1PZ 1.02341 25 7 H 1S 0.80712 26 8 H 1S 0.85443 27 9 H 1S 0.84621 28 10 C 1S 1.13317 29 1PX 1.11206 30 1PY 1.20081 31 1PZ 1.16303 32 11 C 1S 1.09685 33 1PX 0.79355 34 1PY 0.98819 35 1PZ 1.13238 36 12 H 1S 0.85288 37 13 H 1S 0.85009 38 14 H 1S 0.85355 39 15 S 1S 1.83438 40 1PX 1.07170 41 1PY 0.72568 42 1PZ 0.78287 43 1D 0 0.08597 44 1D+1 0.08731 45 1D-1 0.08842 46 1D+2 0.07284 47 1D-2 0.02808 48 16 O 1S 1.86245 49 1PX 1.36494 50 1PY 1.45075 51 1PZ 1.90773 52 17 O 1S 1.88394 53 1PX 1.77122 54 1PY 1.58535 55 1PZ 1.43465 56 18 H 1S 0.86075 57 19 H 1S 0.81078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111155 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111319 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125206 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164443 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.807116 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846206 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010968 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853554 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777249 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585866 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675158 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860749 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 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.111155 2 C -0.194254 3 C 0.100500 4 C -0.111319 5 C -0.125206 6 C -0.164443 7 H 0.192884 8 H 0.145570 9 H 0.153794 10 C -0.609073 11 C -0.010968 12 H 0.147115 13 H 0.149909 14 H 0.146446 15 S 1.222751 16 O -0.585866 17 O -0.675158 18 H 0.139251 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034415 2 C -0.040459 3 C 0.100500 4 C -0.111319 5 C 0.021909 6 C -0.014534 10 C -0.226969 11 C 0.274729 15 S 1.222751 16 O -0.585866 17 O -0.675158 APT charges: 1 1 C -0.111155 2 C -0.194254 3 C 0.100500 4 C -0.111319 5 C -0.125206 6 C -0.164443 7 H 0.192884 8 H 0.145570 9 H 0.153794 10 C -0.609073 11 C -0.010968 12 H 0.147115 13 H 0.149909 14 H 0.146446 15 S 1.222751 16 O -0.585866 17 O -0.675158 18 H 0.139251 19 H 0.189221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034415 2 C -0.040459 3 C 0.100500 4 C -0.111319 5 C 0.021909 6 C -0.014534 10 C -0.226969 11 C 0.274729 15 S 1.222751 16 O -0.585866 17 O -0.675158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7461 Y= 0.9014 Z= 3.7641 Tot= 3.9418 N-N= 3.445163206323D+02 E-N=-6.173546550824D+02 KE=-3.445378035017D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160611 -0.946818 2 O -1.103384 -1.079039 3 O -1.066608 -0.930367 4 O -0.999373 -0.990456 5 O -0.981918 -0.939561 6 O -0.920228 -0.884582 7 O -0.864860 -0.843795 8 O -0.808204 -0.729557 9 O -0.784476 -0.773748 10 O -0.704607 -0.677331 11 O -0.649154 -0.585667 12 O -0.614000 -0.546832 13 O -0.605524 -0.563890 14 O -0.579894 -0.574296 15 O -0.567257 -0.527897 16 O -0.547351 -0.484172 17 O -0.528225 -0.507402 18 O -0.526365 -0.456194 19 O -0.514896 -0.487292 20 O -0.490340 -0.426838 21 O -0.477015 -0.449576 22 O -0.468105 -0.387540 23 O -0.447664 -0.433646 24 O -0.439972 -0.360057 25 O -0.406693 -0.299232 26 O -0.398218 -0.294315 27 O -0.359301 -0.384734 28 O -0.351569 -0.381439 29 O -0.323499 -0.280618 30 V 0.000632 -0.244971 31 V 0.004608 -0.274508 32 V 0.011890 -0.160581 33 V 0.030056 -0.154385 34 V 0.053171 -0.121439 35 V 0.090118 -0.236927 36 V 0.115161 -0.137755 37 V 0.123884 -0.211234 38 V 0.138620 -0.195344 39 V 0.160813 -0.229685 40 V 0.169832 -0.217468 41 V 0.174435 -0.173055 42 V 0.178790 -0.214514 43 V 0.181035 -0.221548 44 V 0.188141 -0.220741 45 V 0.193079 -0.243359 46 V 0.200373 -0.248420 47 V 0.202286 -0.261646 48 V 0.209569 -0.247691 49 V 0.211051 -0.232286 50 V 0.216524 -0.130301 51 V 0.220709 -0.229564 52 V 0.222612 -0.147360 53 V 0.223792 -0.208093 54 V 0.227153 -0.189567 55 V 0.237555 -0.121035 56 V 0.241775 -0.103812 57 V 0.274401 -0.031708 Total kinetic energy from orbitals=-3.445378035017D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.262 -2.018 97.428 -11.227 -8.923 52.368 This type of calculation cannot be archived. YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 4 minutes 5.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 14:51:21 2018.